Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10010777/Gau-521135.inp" -scrdir="/home/rzepa/ax3-run/10010777/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 521137. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Apr-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.369962.ax3/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/gen scrf=(cpcm,sol vent=methanol) integral=(acc2e=12,grid=ultrafine) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=2101,71=2,72=3,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=3,87=12/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,13=1,87=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1,87=12/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,70=2105,71=1,72=3,74=-58,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3,87=12/2; 7/7=1,87=12/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.29716 1.27853 0.08036 C -1.51073 1.7184 -0.65163 H -1.34091 1.55819 -1.71908 H -1.60506 2.79745 -0.52805 C -2.8083 1.03119 -0.22344 H -2.89341 1.0911 0.86387 C -2.62634 -1.32105 0.37572 H -2.24657 -0.86637 1.29749 C -1.56918 -2.31593 -0.13583 H -1.81643 -2.58553 -1.16882 C -0.16646 -1.72628 -0.09474 C 0.9651 -2.60768 -0.59733 H 0.65446 -3.14487 -1.4967 C 2.02566 -1.58607 -0.98605 H 2.76778 -1.96146 -1.6793 C 1.16919 -0.49186 -1.60822 H 1.00377 -0.79899 -2.6432 C 1.57106 0.97029 -1.6019 H 1.10396 1.45806 -2.45567 H 2.64753 1.09136 -1.70171 C 1.09866 1.6928 -0.32918 H 1.77771 1.50702 0.49575 O -0.0928 -0.55879 -0.93085 H 0.04425 -1.42792 0.94044 H -0.37475 0.58072 0.89368 O -2.79729 -0.3276 -0.62224 C -3.95989 -1.97877 0.67702 H -3.87251 -2.70582 1.48236 H -4.67421 -1.21738 0.9873 H -4.35057 -2.47285 -0.21242 C -4.0043 1.71174 -0.85441 H -4.9219 1.20645 -0.55875 H -4.05917 2.74912 -0.53982 H -3.93096 1.68388 -1.93738 O -1.49374 -3.46366 0.68722 H -2.2282 -4.04237 0.4951 Cl 1.19075 3.45962 -0.64858 H 1.30229 -3.32858 0.13972 Br 3.05947 -1.01275 0.58266 O -0.5307 2.57064 1.68399 C -0.05476 2.04959 2.93164 H 1.01186 1.80495 2.8767 H -0.22749 2.7762 3.72274 H -0.63419 1.14577 3.14133 H -0.14064 3.42037 1.5001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 145 maximum allowed number of steps= 270. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.297164 1.278526 0.080358 2 2 C 0 -1.510730 1.718401 -0.651631 3 3 H 0 -1.340906 1.558193 -1.719080 4 4 H 0 -1.605057 2.797452 -0.528051 5 5 C 0 -2.808302 1.031193 -0.223438 6 6 H 0 -2.893410 1.091101 0.863867 7 7 C 0 -2.626340 -1.321052 0.375721 8 8 H 0 -2.246575 -0.866371 1.297489 9 9 C 0 -1.569175 -2.315932 -0.135827 10 10 H 0 -1.816433 -2.585534 -1.168817 11 11 C 0 -0.166459 -1.726277 -0.094737 12 12 C 0 0.965103 -2.607680 -0.597327 13 13 H 0 0.654461 -3.144875 -1.496701 14 14 C 0 2.025658 -1.586068 -0.986048 15 15 H 0 2.767782 -1.961458 -1.679302 16 16 C 0 1.169194 -0.491855 -1.608218 17 17 H 0 1.003774 -0.798985 -2.643197 18 18 C 0 1.571062 0.970285 -1.601904 19 19 H 0 1.103963 1.458061 -2.455665 20 20 H 0 2.647533 1.091361 -1.701711 21 21 C 0 1.098659 1.692797 -0.329176 22 22 H 0 1.777706 1.507024 0.495746 23 23 O 0 -0.092798 -0.558793 -0.930852 24 24 H 0 0.044249 -1.427921 0.940440 25 25 H 0 -0.374748 0.580723 0.893683 26 26 O 0 -2.797287 -0.327604 -0.622238 27 27 C 0 -3.959893 -1.978768 0.677016 28 28 H 0 -3.872506 -2.705823 1.482361 29 29 H 0 -4.674210 -1.217376 0.987298 30 30 H 0 -4.350571 -2.472847 -0.212422 31 31 C 0 -4.004304 1.711739 -0.854406 32 32 H 0 -4.921896 1.206452 -0.558746 33 33 H 0 -4.059172 2.749122 -0.539818 34 34 H 0 -3.930962 1.683883 -1.937384 35 35 O 0 -1.493743 -3.463661 0.687215 36 36 H 0 -2.228203 -4.042374 0.495096 37 37 Cl 0 1.190745 3.459618 -0.648581 38 38 H 0 1.302290 -3.328576 0.139716 39 39 Br 0 3.059475 -1.012745 0.582661 40 40 O 0 -0.530702 2.570636 1.683994 41 41 C 0 -0.054758 2.049593 2.931638 42 42 H 0 1.011858 1.804951 2.876702 43 43 H 0 -0.227490 2.776203 3.722736 44 44 H 0 -0.634191 1.145772 3.141326 45 45 H 0 -0.140635 3.420374 1.500099 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297164 1.278526 0.080358 2 6 0 -1.510730 1.718401 -0.651631 3 1 0 -1.340906 1.558193 -1.719080 4 1 0 -1.605057 2.797452 -0.528051 5 6 0 -2.808302 1.031193 -0.223438 6 1 0 -2.893410 1.091101 0.863867 7 6 0 -2.626340 -1.321052 0.375721 8 1 0 -2.246575 -0.866371 1.297489 9 6 0 -1.569175 -2.315932 -0.135827 10 1 0 -1.816433 -2.585534 -1.168817 11 6 0 -0.166459 -1.726277 -0.094737 12 6 0 0.965103 -2.607680 -0.597327 13 1 0 0.654461 -3.144875 -1.496701 14 6 0 2.025658 -1.586068 -0.986048 15 1 0 2.767782 -1.961458 -1.679302 16 6 0 1.169194 -0.491855 -1.608218 17 1 0 1.003774 -0.798985 -2.643197 18 6 0 1.571062 0.970285 -1.601904 19 1 0 1.103963 1.458061 -2.455665 20 1 0 2.647533 1.091361 -1.701711 21 6 0 1.098659 1.692797 -0.329176 22 1 0 1.777706 1.507024 0.495746 23 8 0 -0.092798 -0.558793 -0.930852 24 1 0 0.044249 -1.427921 0.940440 25 1 0 -0.374748 0.580723 0.893683 26 8 0 -2.797287 -0.327604 -0.622238 27 6 0 -3.959893 -1.978768 0.677016 28 1 0 -3.872506 -2.705823 1.482361 29 1 0 -4.674210 -1.217376 0.987298 30 1 0 -4.350571 -2.472847 -0.212422 31 6 0 -4.004304 1.711739 -0.854406 32 1 0 -4.921896 1.206452 -0.558746 33 1 0 -4.059172 2.749122 -0.539818 34 1 0 -3.930962 1.683883 -1.937384 35 8 0 -1.493743 -3.463661 0.687215 36 1 0 -2.228203 -4.042374 0.495096 37 17 0 1.190745 3.459618 -0.648581 38 1 0 1.302290 -3.328576 0.139716 39 35 0 3.059475 -1.012745 0.582661 40 8 0 -0.530702 2.570636 1.683994 41 6 0 -0.054758 2.049593 2.931638 42 1 0 1.011858 1.804951 2.876702 43 1 0 -0.227490 2.776203 3.722736 44 1 0 -0.634191 1.145772 3.141326 45 1 0 -0.140635 3.420374 1.500099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483927 0.000000 3 H 2.098949 1.092682 0.000000 4 H 2.094727 1.090193 1.738991 0.000000 5 C 2.541511 1.529476 2.160538 2.158763 0.000000 6 H 2.718365 2.145237 3.049600 2.551259 1.092275 7 C 3.502871 3.396809 3.785576 4.338421 2.434165 8 H 3.143596 3.319877 3.974725 4.143397 2.495898 9 C 3.819015 4.067593 4.191377 5.128530 3.570204 10 H 4.335848 4.345664 4.207064 5.425108 3.867591 11 C 3.012737 3.739385 3.847799 4.766702 3.820934 12 C 4.141880 4.984744 4.891882 5.985480 5.255452 13 H 4.791574 5.390144 5.113687 6.430782 5.572385 14 C 3.839091 4.851535 4.664490 5.710263 5.549667 15 H 4.794559 5.736125 5.410253 6.564627 6.493706 16 C 2.852322 3.603094 3.242775 4.436527 4.478590 17 H 3.664184 4.077536 3.450769 4.920793 4.872033 18 C 2.532842 3.310610 2.973033 3.818302 4.591591 19 H 2.902896 3.187308 2.555380 3.584474 4.524475 20 H 3.447034 4.334397 4.015704 4.729984 5.652880 21 C 1.512501 2.629362 2.810948 2.927438 3.963994 22 H 2.128343 3.489264 3.825417 3.762506 4.666381 23 O 2.107143 2.697055 2.580834 3.703182 3.225283 24 H 2.860273 3.853828 4.231853 4.767646 3.941941 25 H 1.074451 2.229969 2.952192 2.906695 2.715339 26 O 3.053508 2.417070 2.623040 3.346081 1.416154 27 C 4.937768 4.629553 5.011034 5.459828 3.346169 28 H 5.533870 5.450290 5.902547 6.282445 4.243533 29 H 5.119629 4.616544 5.112649 5.275872 3.162840 30 H 5.530699 5.081748 5.251417 5.950926 3.828448 31 C 3.847641 2.501814 2.804448 2.653614 1.513831 32 H 4.669239 3.450619 3.780686 3.678810 2.147190 33 H 4.086560 2.751262 3.193421 2.454619 2.148500 34 H 4.176133 2.740780 2.602277 2.938722 2.150344 35 O 4.928328 5.352248 5.570694 6.378934 4.770856 36 H 5.675641 5.917455 6.087382 6.943944 5.156926 37 Cl 2.739049 3.214003 3.342251 2.875674 4.697911 38 H 4.877209 5.831920 5.858508 6.813721 6.003035 39 Br 4.095028 5.465291 5.592056 6.124471 6.265643 40 O 2.072616 2.672434 3.641756 2.469580 3.345989 41 C 2.963630 3.881927 4.850240 3.864216 4.309715 42 H 3.132124 4.338211 5.168907 4.407453 4.980280 43 H 3.938884 4.679822 5.686528 4.468482 5.027717 44 H 3.082326 3.934812 4.928801 4.139439 4.007683 45 H 2.574428 3.066564 3.907874 2.577975 3.974319 6 7 8 9 10 6 H 0.000000 7 C 2.475499 0.000000 8 H 2.106685 1.095725 0.000000 9 C 3.789573 1.539177 2.148137 0.000000 10 H 4.336972 2.154173 3.036974 1.095851 0.000000 11 C 4.036434 2.537036 2.646623 1.522167 2.148112 12 C 5.541136 3.937092 4.115502 2.592424 2.839724 13 H 6.008591 4.194753 4.627644 2.735632 2.554543 14 C 5.898021 4.854455 4.897395 3.765422 3.974167 15 H 6.916279 5.807735 5.933319 4.617051 4.654578 16 C 5.012156 4.362300 4.500097 3.604699 3.672946 17 H 5.573147 4.750173 5.108651 3.899756 3.649537 18 C 5.101581 5.174883 5.133628 4.775949 4.930166 19 H 5.208929 5.445675 5.542134 5.174006 5.151248 20 H 6.106082 6.160292 6.064669 5.642895 5.807799 21 C 4.209751 4.843117 4.515083 4.819194 5.244700 22 H 4.704023 5.235269 4.740320 5.120106 5.695405 23 O 3.713030 2.950764 3.114300 2.428846 2.671184 24 H 3.870552 2.731735 2.385518 2.133085 3.041574 25 H 2.570026 2.992440 2.400183 3.298053 4.044446 26 O 2.056811 1.418479 2.068552 2.387112 2.521720 27 C 3.255210 1.517146 2.134917 2.547533 2.893041 28 H 3.969609 2.166835 2.461994 2.841809 3.357179 29 H 2.918142 2.139754 2.472415 3.479867 3.832438 30 H 3.997930 2.155346 3.047523 2.786872 2.710949 31 C 2.138163 3.551031 3.790371 4.761128 4.832410 32 H 2.480300 3.539927 3.859993 4.881269 4.939154 33 H 2.465434 4.411070 4.442184 5.658451 5.821003 34 H 3.045474 4.010253 4.450321 4.982185 4.825956 35 O 4.768242 2.443477 2.772202 1.414344 2.078483 36 H 5.189514 2.752882 3.275846 1.952686 2.249565 37 Cl 4.957590 6.202752 5.858032 6.421608 6.771826 38 H 6.136924 4.418143 4.471838 3.057235 3.462774 39 Br 6.319975 5.697927 5.355985 4.861987 5.414408 40 O 2.905860 4.609611 3.860910 5.316834 6.031395 41 C 3.640375 4.950454 3.997168 5.546225 6.434410 42 H 4.451090 5.409555 4.499696 5.720030 6.606195 43 H 4.256739 5.809001 4.819427 6.528282 7.429687 44 H 3.208408 4.207428 3.169895 4.857707 5.822171 45 H 3.661704 5.470290 4.780399 6.133693 6.782503 11 12 13 14 15 11 C 0.000000 12 C 1.519836 0.000000 13 H 2.156811 1.092680 0.000000 14 C 2.370542 1.523014 2.137949 0.000000 15 H 3.343042 2.199528 2.428980 1.082713 0.000000 16 C 2.366092 2.353778 2.704792 1.522474 2.172618 17 H 2.953636 2.731018 2.634326 2.099974 2.322103 18 C 3.544288 3.765394 4.217317 2.668497 3.167530 19 H 4.162687 4.472466 4.723207 3.503715 3.881255 20 H 4.294182 4.211073 4.686156 2.840339 3.055269 21 C 3.653156 4.310898 4.996348 3.470124 4.238206 22 H 3.818728 4.334273 5.183791 3.438664 4.212060 23 O 1.437892 2.329878 2.750709 2.355036 3.272700 24 H 1.097727 2.145817 3.043016 2.768095 3.816457 25 H 2.518453 3.766195 4.544589 3.740364 4.791496 26 O 3.025855 4.399426 4.540514 4.997688 5.895495 27 C 3.879368 5.125921 5.232314 6.224694 7.128404 28 H 4.145061 5.266611 5.437004 6.491166 7.392132 29 H 4.663647 6.020451 6.187103 6.994159 7.940256 30 H 4.251824 5.331296 5.210695 6.483916 7.285891 31 C 5.208273 6.589270 6.760424 6.874104 7.748160 32 H 5.606281 7.014688 7.135094 7.499951 8.391808 33 H 5.948152 7.344520 7.607441 7.484527 8.372293 34 H 5.403334 6.647159 6.673620 6.861410 7.630746 35 O 2.321989 2.903218 3.079918 4.325662 5.100746 36 H 3.156421 3.667279 3.616975 5.130552 5.832502 37 Cl 5.389086 6.071709 6.680287 5.125418 5.739120 38 H 2.186219 1.084720 1.769545 2.197030 2.706567 39 Br 3.372632 2.884889 3.828030 1.964262 2.470145 40 O 4.664763 5.852932 6.647443 5.562579 6.536944 41 C 4.840312 5.931602 6.862629 5.735366 6.731718 42 H 4.763135 5.616260 6.614769 5.239049 6.166545 43 H 5.903317 7.005099 7.942262 6.802847 7.784542 44 H 4.351958 5.533866 6.448377 5.618982 6.668340 45 H 5.388152 6.477599 7.260543 5.994849 6.894316 16 17 18 19 20 16 C 0.000000 17 H 1.092188 0.000000 18 C 1.516374 2.129888 0.000000 19 H 2.127109 2.267038 1.088584 0.000000 20 H 2.168133 2.676144 1.087847 1.756566 0.000000 21 C 2.532514 3.401863 1.537864 2.139412 2.155131 22 H 2.965210 3.971097 2.175069 3.027731 2.399623 23 O 1.433851 2.047508 2.357291 2.797319 3.290387 24 H 2.938942 3.762805 3.813930 4.580984 4.483841 25 H 3.129487 4.038990 3.188399 3.764896 4.016342 26 O 4.090490 4.330651 4.661195 4.665812 5.729292 27 C 5.808678 6.087174 6.669472 6.875182 7.664340 28 H 6.314434 6.665911 7.256645 7.590206 8.189495 29 H 6.434940 6.752410 7.105860 7.238732 8.134430 30 H 6.028298 6.113877 6.989389 7.087744 7.993436 31 C 5.673547 5.880846 5.673906 5.359363 6.734221 32 H 6.409915 6.593958 6.580460 6.322388 7.656100 33 H 6.243494 6.530443 5.999319 5.656436 7.005573 34 H 5.554618 5.569060 5.558240 5.066565 6.609328 35 O 4.603464 4.942644 5.856020 6.391332 6.603435 36 H 5.345318 5.551048 6.630126 7.075670 7.413096 37 Cl 4.066387 4.706288 2.692628 2.698020 2.973206 38 H 3.334662 3.772605 4.646040 5.448599 4.973568 39 Br 2.940143 3.831156 3.304558 4.377252 3.132940 40 O 4.806990 5.695046 4.216119 4.587671 4.873647 41 C 5.344839 6.349305 4.935707 5.542164 5.448716 42 H 5.041288 6.103264 4.589912 5.344432 4.913910 43 H 6.407027 7.404261 5.903213 6.456230 6.366245 44 H 5.337807 6.318680 5.233753 5.868987 5.850443 45 H 5.165542 6.023252 4.307582 4.587784 4.842496 21 22 23 24 25 21 C 0.000000 22 H 1.084487 0.000000 23 O 2.617488 3.130745 0.000000 24 H 3.530239 3.437518 2.067825 0.000000 25 H 2.214277 2.376856 2.169544 2.052412 0.000000 26 O 4.398443 5.054336 2.731840 3.424469 2.998628 27 C 6.331016 6.715925 4.422216 4.050429 4.410352 28 H 6.880553 7.116627 4.971874 4.155440 4.835518 29 H 6.597593 7.020769 5.010226 4.723387 4.661255 30 H 6.860053 7.341434 4.723174 4.662124 5.133705 31 C 5.129957 5.941082 4.523388 5.428602 4.184339 32 H 6.044528 6.788738 5.155069 5.818082 4.814316 33 H 5.269100 6.056760 5.179511 6.039612 4.509086 34 H 5.280483 6.208083 4.557873 5.810981 4.677452 35 O 5.860261 5.953717 3.608191 2.563938 4.201407 36 H 6.681289 6.844204 4.327657 3.492525 4.996718 37 Cl 1.797820 2.338083 4.227858 5.265689 3.621793 38 H 5.047327 4.871941 3.280866 2.415847 4.320132 39 Br 3.463554 2.828378 3.526134 3.064631 3.798653 40 O 2.734643 2.805700 4.101525 4.107542 2.146781 41 C 3.477151 3.096106 4.660896 4.008463 2.532436 42 H 3.209013 2.518777 4.615736 3.890609 2.711784 43 H 4.398912 4.005632 5.726799 5.048730 3.584042 44 H 3.917447 3.598172 4.447615 3.453705 2.332057 45 H 2.804749 2.889579 4.663216 4.883991 2.913103 26 27 28 29 30 26 O 0.000000 27 C 2.401261 0.000000 28 H 3.352814 1.088497 0.000000 29 H 2.627763 1.089147 1.761616 0.000000 30 H 2.680057 1.089882 1.776264 1.766431 0.000000 31 C 2.381116 3.995881 4.999270 3.524253 4.247682 32 H 2.621321 3.549392 4.535773 2.885575 3.739464 33 H 3.326468 4.882979 5.820694 4.294585 5.240330 34 H 2.657237 4.500104 5.564853 4.186106 4.519952 35 O 3.639883 2.878699 2.620131 3.905281 3.154762 36 H 3.920690 2.700058 2.337690 3.769062 2.732845 37 Cl 5.499831 7.606729 8.257729 7.677765 8.129610 38 H 5.137406 5.459051 5.382289 6.394851 5.728098 39 Br 6.018543 7.086158 7.192241 7.746966 7.594263 40 O 4.342339 5.785364 6.248946 5.657126 6.604886 41 C 5.079623 6.046577 6.268140 5.982715 6.985097 42 H 5.594637 6.623704 6.793253 6.710863 7.523157 43 H 5.925899 6.768825 6.953994 6.573022 7.748406 44 H 4.584129 5.186123 5.298456 5.152287 6.176853 45 H 5.060578 6.664453 7.173386 6.505766 7.442200 31 32 33 34 35 31 C 0.000000 32 H 1.088441 0.000000 33 H 1.085421 1.767620 0.000000 34 H 1.085816 1.763670 1.761920 0.000000 35 O 5.955189 5.925758 6.832694 6.271026 0.000000 36 H 6.171346 5.993058 7.109706 6.450300 0.954594 37 Cl 5.485069 6.515306 5.298893 5.571905 7.544708 38 H 7.386000 7.732711 8.132986 7.538303 2.852333 39 Br 7.706163 8.362412 8.129375 7.904976 5.172013 40 O 4.387150 5.116001 4.174601 5.046036 6.191426 41 C 5.481532 6.048363 5.345622 6.234266 6.124058 42 H 6.252338 6.882582 6.187036 6.900837 6.231385 43 H 6.028900 6.544666 5.731657 6.851702 7.053629 44 H 5.257742 5.663800 5.277504 6.078779 5.292293 45 H 4.836431 5.656921 4.468420 5.403542 7.062692 36 37 38 39 40 36 H 0.000000 37 Cl 8.323286 0.000000 38 H 3.619418 6.834723 0.000000 39 Br 6.094740 5.001014 2.940574 0.000000 40 O 6.930144 3.032256 6.367524 5.190657 0.000000 41 C 6.911777 4.044430 6.209759 4.959239 1.433396 42 H 7.096566 3.898403 5.824821 4.170704 2.094831 43 H 7.804710 4.646166 7.242002 5.917798 2.071392 44 H 6.038234 4.800799 5.725331 4.984890 2.040775 45 H 7.814127 2.528031 7.034273 5.543910 0.952903 41 42 43 44 45 41 C 0.000000 42 H 1.095690 0.000000 43 H 1.087950 1.787481 0.000000 44 H 1.093894 1.792769 1.778131 0.000000 45 H 1.983865 2.415133 2.315732 2.847988 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297164 1.278526 0.080358 2 6 0 -1.510730 1.718401 -0.651631 3 1 0 -1.340906 1.558193 -1.719080 4 1 0 -1.605057 2.797452 -0.528051 5 6 0 -2.808302 1.031193 -0.223438 6 1 0 -2.893410 1.091101 0.863867 7 6 0 -2.626340 -1.321052 0.375721 8 1 0 -2.246575 -0.866371 1.297489 9 6 0 -1.569175 -2.315932 -0.135827 10 1 0 -1.816433 -2.585534 -1.168817 11 6 0 -0.166459 -1.726277 -0.094737 12 6 0 0.965103 -2.607680 -0.597327 13 1 0 0.654461 -3.144875 -1.496701 14 6 0 2.025658 -1.586068 -0.986048 15 1 0 2.767782 -1.961458 -1.679302 16 6 0 1.169194 -0.491855 -1.608218 17 1 0 1.003774 -0.798985 -2.643197 18 6 0 1.571062 0.970285 -1.601904 19 1 0 1.103963 1.458061 -2.455665 20 1 0 2.647533 1.091361 -1.701711 21 6 0 1.098659 1.692797 -0.329176 22 1 0 1.777706 1.507024 0.495746 23 8 0 -0.092798 -0.558793 -0.930852 24 1 0 0.044249 -1.427921 0.940440 25 1 0 -0.374748 0.580723 0.893683 26 8 0 -2.797287 -0.327604 -0.622238 27 6 0 -3.959893 -1.978768 0.677016 28 1 0 -3.872506 -2.705823 1.482361 29 1 0 -4.674210 -1.217377 0.987298 30 1 0 -4.350571 -2.472848 -0.212422 31 6 0 -4.004304 1.711739 -0.854406 32 1 0 -4.921896 1.206451 -0.558746 33 1 0 -4.059172 2.749122 -0.539818 34 1 0 -3.930962 1.683883 -1.937384 35 8 0 -1.493743 -3.463661 0.687215 36 1 0 -2.228203 -4.042374 0.495096 37 17 0 1.190745 3.459618 -0.648581 38 1 0 1.302290 -3.328576 0.139716 39 35 0 3.059475 -1.012745 0.582661 40 8 0 -0.530702 2.570636 1.683994 41 6 0 -0.054758 2.049593 2.931638 42 1 0 1.011858 1.804951 2.876702 43 1 0 -0.227490 2.776203 3.722736 44 1 0 -0.634191 1.145772 3.141326 45 1 0 -0.140635 3.420374 1.500099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2815489 0.2257834 0.1553720 General basis read from cards: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2531.8941055350 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2531.8470708829 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.19D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.77D-07 NBFU= 1205 ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23419308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2428 1209. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2778 1351. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72640561 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1205 NBasis= 1211 NAE= 96 NBE= 96 NFC= 0 NFV= 0 NROrb= 1205 NOA= 96 NOB= 96 NVA= 1109 NVB= 1109 **** Warning!!: The largest alpha MO coefficient is 0.10439401D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 46 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 1.06D-13 1.00D-09 XBig12= 1.15D-01 6.99D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 7.08D-03 1.29D-02. 132 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 3.31D-04 3.49D-03. 132 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 4.83D-06 3.65D-04. 132 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 5.34D-08 2.88D-05. 132 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 4.90D-10 2.25D-06. 132 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 4.23D-12 1.51D-07. 62 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 3.04D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 986 with 138 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.14124-101.72008 -62.68833 -56.47959 -56.47617 Alpha occ. eigenvalues -- -56.47613 -19.31786 -19.31649 -19.27227 -19.26506 Alpha occ. eigenvalues -- -10.43585 -10.39709 -10.38105 -10.37092 -10.36932 Alpha occ. eigenvalues -- -10.35710 -10.35595 -10.35244 -10.35067 -10.32910 Alpha occ. eigenvalues -- -10.31966 -10.31464 -10.27877 -10.27860 -9.60561 Alpha occ. eigenvalues -- -8.82830 -7.35218 -7.34340 -7.34318 -6.64944 Alpha occ. eigenvalues -- -6.63858 -6.63848 -2.75331 -2.75021 -2.75012 Alpha occ. eigenvalues -- -2.74135 -2.74134 -1.20637 -1.18364 -1.15990 Alpha occ. eigenvalues -- -1.14938 -1.01680 -0.96054 -0.94423 -0.92526 Alpha occ. eigenvalues -- -0.90282 -0.87150 -0.85276 -0.84386 -0.81883 Alpha occ. eigenvalues -- -0.80877 -0.77568 -0.72830 -0.71774 -0.71682 Alpha occ. eigenvalues -- -0.70128 -0.68826 -0.66271 -0.64411 -0.63441 Alpha occ. eigenvalues -- -0.62379 -0.61666 -0.60723 -0.58907 -0.57672 Alpha occ. eigenvalues -- -0.56949 -0.56329 -0.55737 -0.54750 -0.53671 Alpha occ. eigenvalues -- -0.52796 -0.52546 -0.52082 -0.51293 -0.50540 Alpha occ. eigenvalues -- -0.49974 -0.49370 -0.48851 -0.47598 -0.47198 Alpha occ. eigenvalues -- -0.46831 -0.46672 -0.46053 -0.45953 -0.44747 Alpha occ. eigenvalues -- -0.44184 -0.43729 -0.42571 -0.41976 -0.41548 Alpha occ. eigenvalues -- -0.41211 -0.39380 -0.38740 -0.38108 -0.37615 Alpha occ. eigenvalues -- -0.34837 Alpha virt. eigenvalues -- -0.02463 0.03519 0.04910 0.05086 0.05481 Alpha virt. eigenvalues -- 0.05759 0.06573 0.07090 0.07440 0.07644 Alpha virt. eigenvalues -- 0.07952 0.08585 0.09521 0.09623 0.10147 Alpha virt. eigenvalues -- 0.10380 0.10722 0.10951 0.11308 0.11396 Alpha virt. eigenvalues -- 0.12157 0.12748 0.12856 0.13078 0.13514 Alpha virt. eigenvalues -- 0.13899 0.14320 0.14629 0.14912 0.15228 Alpha virt. eigenvalues -- 0.15427 0.16021 0.16059 0.16338 0.16677 Alpha virt. eigenvalues -- 0.17247 0.17600 0.17776 0.18228 0.18791 Alpha virt. eigenvalues -- 0.18833 0.19036 0.19512 0.19779 0.20160 Alpha virt. eigenvalues -- 0.20624 0.20908 0.21295 0.21721 0.22077 Alpha virt. eigenvalues -- 0.22416 0.22675 0.22927 0.23130 0.23208 Alpha virt. eigenvalues -- 0.23677 0.23740 0.24245 0.24572 0.24695 Alpha virt. eigenvalues -- 0.25073 0.25127 0.25374 0.25895 0.25925 Alpha virt. eigenvalues -- 0.26285 0.26578 0.26672 0.27036 0.27284 Alpha virt. eigenvalues -- 0.27461 0.27821 0.28124 0.28363 0.28519 Alpha virt. eigenvalues -- 0.28588 0.28796 0.28924 0.29520 0.29688 Alpha virt. eigenvalues -- 0.29976 0.30145 0.30287 0.30647 0.30877 Alpha virt. eigenvalues -- 0.31111 0.31216 0.31646 0.31762 0.32103 Alpha virt. eigenvalues -- 0.32348 0.32548 0.33000 0.33258 0.33306 Alpha virt. eigenvalues -- 0.33468 0.33813 0.34223 0.34394 0.34520 Alpha virt. eigenvalues -- 0.34865 0.35052 0.35236 0.35411 0.35712 Alpha virt. eigenvalues -- 0.36050 0.36170 0.36823 0.36968 0.37142 Alpha virt. eigenvalues -- 0.37488 0.37552 0.37955 0.38047 0.38257 Alpha virt. eigenvalues -- 0.38535 0.38932 0.38965 0.39190 0.39336 Alpha virt. eigenvalues -- 0.39689 0.39805 0.40047 0.40177 0.40392 Alpha virt. eigenvalues -- 0.40636 0.41168 0.41420 0.41713 0.42128 Alpha virt. eigenvalues -- 0.42373 0.42809 0.42878 0.43004 0.43455 Alpha virt. eigenvalues -- 0.43692 0.43911 0.44225 0.44316 0.44603 Alpha virt. eigenvalues -- 0.44933 0.45382 0.45566 0.45917 0.46460 Alpha virt. eigenvalues -- 0.46683 0.46744 0.46829 0.47005 0.47416 Alpha virt. eigenvalues -- 0.47623 0.47923 0.48428 0.48844 0.48875 Alpha virt. eigenvalues -- 0.49383 0.49653 0.49925 0.50093 0.50478 Alpha virt. eigenvalues -- 0.50584 0.50946 0.51071 0.51393 0.51651 Alpha virt. eigenvalues -- 0.51815 0.52184 0.52208 0.52700 0.52916 Alpha virt. eigenvalues -- 0.53434 0.53661 0.53900 0.54169 0.54402 Alpha virt. eigenvalues -- 0.54601 0.54829 0.55225 0.55387 0.55615 Alpha virt. eigenvalues -- 0.55982 0.56119 0.56450 0.56924 0.57094 Alpha virt. eigenvalues -- 0.57142 0.57748 0.57848 0.58177 0.58475 Alpha virt. eigenvalues -- 0.58993 0.59430 0.59746 0.59965 0.60256 Alpha virt. eigenvalues -- 0.60691 0.60935 0.61219 0.61650 0.61888 Alpha virt. eigenvalues -- 0.62114 0.62563 0.62596 0.62836 0.63549 Alpha virt. eigenvalues -- 0.63666 0.63890 0.64391 0.64523 0.64616 Alpha virt. eigenvalues -- 0.64979 0.65442 0.65665 0.66015 0.66182 Alpha virt. eigenvalues -- 0.66414 0.66953 0.67065 0.67264 0.67672 Alpha virt. eigenvalues -- 0.67930 0.68396 0.68520 0.68946 0.69081 Alpha virt. eigenvalues -- 0.69145 0.69378 0.69693 0.69900 0.70574 Alpha virt. eigenvalues -- 0.70664 0.71022 0.71256 0.71480 0.71743 Alpha virt. eigenvalues -- 0.71946 0.72208 0.72269 0.72565 0.72628 Alpha virt. eigenvalues -- 0.73441 0.73719 0.73978 0.74173 0.74665 Alpha virt. eigenvalues -- 0.75058 0.75113 0.75472 0.75846 0.76008 Alpha virt. eigenvalues -- 0.76317 0.76606 0.76961 0.77168 0.77479 Alpha virt. eigenvalues -- 0.77793 0.77993 0.78519 0.78676 0.78725 Alpha virt. eigenvalues -- 0.79025 0.79369 0.79507 0.79862 0.80250 Alpha virt. eigenvalues -- 0.80537 0.80751 0.80960 0.81255 0.81608 Alpha virt. eigenvalues -- 0.82080 0.82172 0.82376 0.83223 0.83529 Alpha virt. eigenvalues -- 0.83641 0.84085 0.84556 0.84671 0.84862 Alpha virt. eigenvalues -- 0.85233 0.85378 0.85972 0.86095 0.86531 Alpha virt. eigenvalues -- 0.86906 0.86989 0.87183 0.87811 0.88008 Alpha virt. eigenvalues -- 0.88783 0.89114 0.89146 0.89362 0.89737 Alpha virt. eigenvalues -- 0.90253 0.90689 0.90802 0.90860 0.91260 Alpha virt. eigenvalues -- 0.91489 0.91825 0.92611 0.92899 0.93597 Alpha virt. eigenvalues -- 0.94045 0.94416 0.94682 0.94987 0.95348 Alpha virt. eigenvalues -- 0.95873 0.96108 0.96928 0.96982 0.97182 Alpha virt. eigenvalues -- 0.97697 0.98015 0.98811 0.99147 0.99836 Alpha virt. eigenvalues -- 1.00156 1.00354 1.00987 1.01856 1.01924 Alpha virt. eigenvalues -- 1.02722 1.02818 1.03257 1.04240 1.04454 Alpha virt. eigenvalues -- 1.05020 1.05463 1.05867 1.06337 1.06544 Alpha virt. eigenvalues -- 1.06929 1.07429 1.08173 1.08576 1.08998 Alpha virt. eigenvalues -- 1.09391 1.09714 1.10309 1.11122 1.11683 Alpha virt. eigenvalues -- 1.12251 1.12794 1.13773 1.14537 1.14737 Alpha virt. eigenvalues -- 1.15881 1.16076 1.16325 1.17065 1.17293 Alpha virt. eigenvalues -- 1.18171 1.18636 1.18757 1.19802 1.20342 Alpha virt. eigenvalues -- 1.21054 1.21365 1.21635 1.22238 1.22859 Alpha virt. eigenvalues -- 1.23579 1.24342 1.24786 1.24850 1.26013 Alpha virt. eigenvalues -- 1.27144 1.27292 1.28177 1.28369 1.29018 Alpha virt. eigenvalues -- 1.29402 1.30040 1.30242 1.30780 1.30866 Alpha virt. eigenvalues -- 1.31894 1.32356 1.32898 1.33083 1.33418 Alpha virt. eigenvalues -- 1.33935 1.34956 1.35208 1.35602 1.35886 Alpha virt. eigenvalues -- 1.36154 1.36896 1.37434 1.37621 1.38012 Alpha virt. eigenvalues -- 1.38380 1.38514 1.39245 1.39947 1.40658 Alpha virt. eigenvalues -- 1.41364 1.41533 1.42143 1.42276 1.43183 Alpha virt. eigenvalues -- 1.43497 1.44362 1.44660 1.44849 1.45158 Alpha virt. eigenvalues -- 1.45635 1.46026 1.46284 1.46562 1.46782 Alpha virt. eigenvalues -- 1.47620 1.48026 1.48961 1.49069 1.49405 Alpha virt. eigenvalues -- 1.49795 1.50797 1.51120 1.51268 1.51490 Alpha virt. eigenvalues -- 1.52366 1.52434 1.52926 1.53422 1.54090 Alpha virt. eigenvalues -- 1.54491 1.54945 1.55673 1.55856 1.56089 Alpha virt. eigenvalues -- 1.56864 1.57537 1.58309 1.58481 1.59010 Alpha virt. eigenvalues -- 1.59108 1.59830 1.60182 1.60921 1.61172 Alpha virt. eigenvalues -- 1.61576 1.61945 1.62344 1.62666 1.63272 Alpha virt. eigenvalues -- 1.63914 1.64490 1.64821 1.65675 1.65902 Alpha virt. eigenvalues -- 1.66701 1.67224 1.67679 1.68057 1.68436 Alpha virt. eigenvalues -- 1.68849 1.69070 1.69647 1.70370 1.70523 Alpha virt. eigenvalues -- 1.70798 1.71715 1.72997 1.73263 1.73564 Alpha virt. eigenvalues -- 1.74005 1.74316 1.74950 1.75109 1.75748 Alpha virt. eigenvalues -- 1.76559 1.77302 1.77395 1.77698 1.78024 Alpha virt. eigenvalues -- 1.78488 1.79103 1.79596 1.79819 1.80706 Alpha virt. eigenvalues -- 1.80846 1.80988 1.81590 1.82313 1.82594 Alpha virt. eigenvalues -- 1.83562 1.83953 1.84028 1.85125 1.85574 Alpha virt. eigenvalues -- 1.86118 1.86648 1.87107 1.87715 1.88546 Alpha virt. eigenvalues -- 1.88891 1.89369 1.89724 1.90126 1.91078 Alpha virt. eigenvalues -- 1.91763 1.92836 1.93178 1.94069 1.94269 Alpha virt. eigenvalues -- 1.95820 1.96166 1.97345 1.97684 1.98332 Alpha virt. eigenvalues -- 1.98909 1.99844 2.00003 2.01034 2.01610 Alpha virt. eigenvalues -- 2.02184 2.02456 2.03497 2.03618 2.04902 Alpha virt. eigenvalues -- 2.05914 2.06211 2.07280 2.08202 2.09184 Alpha virt. eigenvalues -- 2.10384 2.10913 2.11118 2.12630 2.12934 Alpha virt. eigenvalues -- 2.13650 2.14432 2.14764 2.15912 2.16537 Alpha virt. eigenvalues -- 2.17750 2.18382 2.18747 2.19553 2.20590 Alpha virt. eigenvalues -- 2.21785 2.22474 2.23239 2.23610 2.24910 Alpha virt. eigenvalues -- 2.26041 2.26283 2.27332 2.27749 2.28649 Alpha virt. eigenvalues -- 2.28748 2.29795 2.30409 2.31515 2.32623 Alpha virt. eigenvalues -- 2.33646 2.33704 2.34527 2.35704 2.36743 Alpha virt. eigenvalues -- 2.36996 2.37376 2.38507 2.39450 2.40086 Alpha virt. eigenvalues -- 2.41076 2.41725 2.42684 2.43409 2.44556 Alpha virt. eigenvalues -- 2.45568 2.46170 2.47216 2.49020 2.49734 Alpha virt. eigenvalues -- 2.50339 2.52156 2.52984 2.53556 2.55087 Alpha virt. eigenvalues -- 2.56195 2.57547 2.58472 2.58911 2.60212 Alpha virt. eigenvalues -- 2.61236 2.62416 2.63152 2.63593 2.66433 Alpha virt. eigenvalues -- 2.67302 2.68280 2.69632 2.69991 2.71112 Alpha virt. eigenvalues -- 2.71857 2.72364 2.73949 2.74518 2.75243 Alpha virt. eigenvalues -- 2.77529 2.77752 2.78225 2.78769 2.79983 Alpha virt. eigenvalues -- 2.80912 2.81235 2.82962 2.83813 2.84176 Alpha virt. eigenvalues -- 2.85752 2.86117 2.88011 2.88562 2.90143 Alpha virt. eigenvalues -- 2.91278 2.91457 2.92080 2.92861 2.93604 Alpha virt. eigenvalues -- 2.94330 2.95486 2.96012 2.96224 2.97035 Alpha virt. eigenvalues -- 2.97469 2.98327 2.98853 2.99006 2.99935 Alpha virt. eigenvalues -- 3.00727 3.01182 3.01659 3.02103 3.03236 Alpha virt. eigenvalues -- 3.03937 3.04953 3.05572 3.05854 3.06971 Alpha virt. eigenvalues -- 3.07558 3.08129 3.08894 3.09390 3.11314 Alpha virt. eigenvalues -- 3.11480 3.11888 3.12811 3.13883 3.14133 Alpha virt. eigenvalues -- 3.14618 3.15796 3.16315 3.16984 3.17863 Alpha virt. eigenvalues -- 3.18392 3.19333 3.20071 3.20434 3.20666 Alpha virt. eigenvalues -- 3.20869 3.22993 3.23376 3.24078 3.24367 Alpha virt. eigenvalues -- 3.25027 3.25053 3.26100 3.26419 3.26733 Alpha virt. eigenvalues -- 3.28042 3.28469 3.29139 3.29584 3.30204 Alpha virt. eigenvalues -- 3.31537 3.31707 3.32609 3.32973 3.33258 Alpha virt. eigenvalues -- 3.34019 3.35538 3.35714 3.36220 3.36830 Alpha virt. eigenvalues -- 3.37732 3.37883 3.38634 3.38958 3.39405 Alpha virt. eigenvalues -- 3.40404 3.41051 3.41464 3.42091 3.42537 Alpha virt. eigenvalues -- 3.43054 3.43523 3.44276 3.44932 3.45215 Alpha virt. eigenvalues -- 3.45812 3.46833 3.47317 3.47611 3.48236 Alpha virt. eigenvalues -- 3.49446 3.49507 3.50738 3.50968 3.51881 Alpha virt. eigenvalues -- 3.52276 3.52703 3.53231 3.53869 3.54735 Alpha virt. eigenvalues -- 3.55302 3.55756 3.56179 3.56541 3.57313 Alpha virt. eigenvalues -- 3.58116 3.58522 3.59489 3.59876 3.60298 Alpha virt. eigenvalues -- 3.60456 3.61223 3.61554 3.62765 3.62896 Alpha virt. eigenvalues -- 3.63649 3.64270 3.65082 3.65680 3.65784 Alpha virt. eigenvalues -- 3.66908 3.67118 3.67583 3.67975 3.68323 Alpha virt. eigenvalues -- 3.68907 3.69334 3.70244 3.71497 3.71655 Alpha virt. eigenvalues -- 3.72170 3.72873 3.73417 3.74017 3.74801 Alpha virt. eigenvalues -- 3.75171 3.76688 3.77036 3.77135 3.77500 Alpha virt. eigenvalues -- 3.77655 3.78416 3.79222 3.79601 3.80009 Alpha virt. eigenvalues -- 3.80565 3.81154 3.82257 3.82602 3.83619 Alpha virt. eigenvalues -- 3.83754 3.84741 3.85001 3.86035 3.86739 Alpha virt. eigenvalues -- 3.87323 3.87948 3.88498 3.89567 3.89773 Alpha virt. eigenvalues -- 3.90289 3.91330 3.92416 3.92825 3.93585 Alpha virt. eigenvalues -- 3.93872 3.94219 3.94890 3.95338 3.95949 Alpha virt. eigenvalues -- 3.96552 3.97637 3.99327 4.00126 4.01372 Alpha virt. eigenvalues -- 4.01612 4.02324 4.03235 4.03902 4.04906 Alpha virt. eigenvalues -- 4.05581 4.06800 4.07544 4.08520 4.08680 Alpha virt. eigenvalues -- 4.08965 4.10222 4.10924 4.11560 4.11909 Alpha virt. eigenvalues -- 4.13030 4.14504 4.14839 4.15023 4.15766 Alpha virt. eigenvalues -- 4.16147 4.16346 4.16895 4.18015 4.18839 Alpha virt. eigenvalues -- 4.18997 4.19600 4.20427 4.21180 4.21813 Alpha virt. eigenvalues -- 4.22349 4.22891 4.23475 4.24232 4.24374 Alpha virt. eigenvalues -- 4.24773 4.25580 4.26169 4.26757 4.26902 Alpha virt. eigenvalues -- 4.27427 4.28343 4.29192 4.29446 4.30387 Alpha virt. eigenvalues -- 4.30713 4.31310 4.32017 4.32832 4.33245 Alpha virt. eigenvalues -- 4.34052 4.34898 4.35671 4.35923 4.36375 Alpha virt. eigenvalues -- 4.37665 4.37848 4.38018 4.38510 4.39713 Alpha virt. eigenvalues -- 4.39801 4.40408 4.41002 4.41375 4.42066 Alpha virt. eigenvalues -- 4.43525 4.43651 4.44030 4.44657 4.44899 Alpha virt. eigenvalues -- 4.45178 4.45737 4.47396 4.48248 4.48689 Alpha virt. eigenvalues -- 4.49535 4.49864 4.50120 4.50403 4.51900 Alpha virt. eigenvalues -- 4.52156 4.53178 4.53788 4.54322 4.56069 Alpha virt. eigenvalues -- 4.56752 4.56935 4.57836 4.58710 4.59631 Alpha virt. eigenvalues -- 4.60072 4.60636 4.61771 4.62957 4.63281 Alpha virt. eigenvalues -- 4.63738 4.64771 4.65532 4.66402 4.66777 Alpha virt. eigenvalues -- 4.67851 4.68838 4.69645 4.69971 4.70771 Alpha virt. eigenvalues -- 4.71585 4.72665 4.72969 4.73941 4.74595 Alpha virt. eigenvalues -- 4.76057 4.76775 4.78069 4.78714 4.79147 Alpha virt. eigenvalues -- 4.79308 4.79882 4.80798 4.81339 4.83111 Alpha virt. eigenvalues -- 4.83840 4.84493 4.84906 4.85689 4.87866 Alpha virt. eigenvalues -- 4.88101 4.88990 4.90166 4.90425 4.91255 Alpha virt. eigenvalues -- 4.91725 4.92850 4.92945 4.94114 4.95326 Alpha virt. eigenvalues -- 4.95678 4.95946 4.98014 4.98436 4.99076 Alpha virt. eigenvalues -- 4.99548 5.01033 5.01265 5.02623 5.03845 Alpha virt. eigenvalues -- 5.03951 5.04702 5.05110 5.06854 5.07674 Alpha virt. eigenvalues -- 5.08183 5.09142 5.10624 5.11448 5.11687 Alpha virt. eigenvalues -- 5.12701 5.13046 5.13814 5.15156 5.16336 Alpha virt. eigenvalues -- 5.17257 5.17685 5.19283 5.20285 5.20899 Alpha virt. eigenvalues -- 5.21781 5.22446 5.23272 5.24148 5.24659 Alpha virt. eigenvalues -- 5.26400 5.27500 5.27769 5.29128 5.30322 Alpha virt. eigenvalues -- 5.31554 5.32413 5.33766 5.34171 5.35714 Alpha virt. eigenvalues -- 5.37078 5.37156 5.37727 5.38101 5.38736 Alpha virt. eigenvalues -- 5.39259 5.41097 5.42086 5.42620 5.44885 Alpha virt. eigenvalues -- 5.45082 5.46116 5.47045 5.48056 5.48825 Alpha virt. eigenvalues -- 5.49873 5.51201 5.52742 5.53747 5.54574 Alpha virt. eigenvalues -- 5.55004 5.55578 5.55846 5.58991 5.59404 Alpha virt. eigenvalues -- 5.60364 5.61233 5.61816 5.63037 5.65195 Alpha virt. eigenvalues -- 5.66006 5.66515 5.67888 5.68140 5.68843 Alpha virt. eigenvalues -- 5.69981 5.72474 5.73232 5.74135 5.75085 Alpha virt. eigenvalues -- 5.75658 5.76195 5.77396 5.78117 5.79155 Alpha virt. eigenvalues -- 5.80168 5.81059 5.83553 5.83792 5.85193 Alpha virt. eigenvalues -- 5.86545 5.87061 5.88754 5.89490 5.91004 Alpha virt. eigenvalues -- 5.92267 5.92973 5.94817 5.95570 5.96061 Alpha virt. eigenvalues -- 5.97043 5.97441 5.99246 6.00629 6.01564 Alpha virt. eigenvalues -- 6.03893 6.07607 6.11424 6.15350 6.16338 Alpha virt. eigenvalues -- 6.18157 6.24534 6.31526 6.32340 6.34342 Alpha virt. eigenvalues -- 6.34942 6.49562 6.52963 6.65670 6.67953 Alpha virt. eigenvalues -- 6.70401 6.74579 6.87373 6.87452 6.87904 Alpha virt. eigenvalues -- 6.92385 7.00820 7.02125 7.04113 7.11500 Alpha virt. eigenvalues -- 7.12541 7.19747 7.25373 7.32860 7.39531 Alpha virt. eigenvalues -- 7.41416 7.46075 7.47699 7.58417 7.59511 Alpha virt. eigenvalues -- 7.71976 7.74587 7.81365 7.83862 7.89748 Alpha virt. eigenvalues -- 7.90430 8.24676 8.32613 8.35934 8.44462 Alpha virt. eigenvalues -- 8.50151 8.51515 11.20646 11.26062 11.66482 Alpha virt. eigenvalues -- 23.32248 23.36237 23.52141 23.53493 23.60420 Alpha virt. eigenvalues -- 23.63683 23.64838 23.76777 23.85410 23.87029 Alpha virt. eigenvalues -- 23.89951 23.95086 24.02165 24.06554 27.14008 Alpha virt. eigenvalues -- 44.69926 44.76683 45.08318 45.09622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.561970 -0.292789 -0.128668 -0.113151 -0.068550 0.009928 2 C -0.292789 6.568747 0.170957 0.220831 -0.022924 0.000335 3 H -0.128668 0.170957 1.022797 -0.136135 -0.271940 -0.001156 4 H -0.113151 0.220831 -0.136135 0.748973 -0.183435 0.015998 5 C -0.068550 -0.022924 -0.271940 -0.183435 7.059073 0.135646 6 H 0.009928 0.000335 -0.001156 0.015998 0.135646 0.695346 7 C -0.060766 0.031015 -0.006756 0.013652 -0.037328 0.033317 8 H -0.009958 -0.032160 -0.009827 -0.004454 0.130915 -0.036921 9 C 0.000919 0.004398 0.016128 0.002915 -0.109425 0.021221 10 H 0.010663 -0.002582 0.001825 -0.000002 -0.002274 0.001962 11 C -0.129714 0.002377 0.015262 -0.003034 0.012655 -0.000964 12 C 0.035871 0.003755 -0.001378 0.000217 0.003702 -0.000521 13 H 0.015309 -0.001085 -0.000213 0.000016 0.000307 0.000013 14 C -0.002952 -0.003191 0.001103 -0.001040 0.000386 -0.000008 15 H -0.007264 0.000729 0.000330 -0.000004 -0.000209 0.000004 16 C 0.279861 -0.046598 -0.040604 0.001473 0.002443 -0.003246 17 H -0.070939 0.039510 -0.001906 0.000779 0.001154 -0.000210 18 C -0.450054 0.016766 -0.014524 0.031411 -0.018140 0.001742 19 H 0.026121 0.010732 -0.000353 -0.002886 -0.002217 -0.000181 20 H -0.041210 -0.015982 -0.002690 0.001634 -0.001025 0.000053 21 C -0.456965 0.040056 -0.010318 0.037039 -0.020198 -0.004377 22 H -0.035631 -0.046480 -0.007947 0.000448 0.004902 -0.001323 23 O -0.257218 -0.016057 0.070024 0.010390 -0.173325 -0.007596 24 H -0.019012 0.001325 0.006136 -0.002325 -0.002369 0.006403 25 H -0.007077 -0.215485 -0.038374 0.009856 -0.220243 -0.005909 26 O -0.041133 0.013107 0.000482 -0.005153 -0.000775 -0.107518 27 C 0.002911 0.022714 0.002003 0.000122 -0.018794 -0.013139 28 H 0.000376 -0.000693 0.000002 -0.000102 0.005769 -0.001094 29 H -0.003931 0.005971 0.000014 0.000126 0.002698 -0.001255 30 H 0.000111 -0.004107 -0.000567 0.000060 0.008779 0.001831 31 C 0.023467 0.090575 -0.018292 0.011295 -0.556139 -0.113475 32 H -0.003026 -0.001015 -0.002517 0.001386 -0.015018 -0.009313 33 H 0.004372 0.035407 0.002746 0.000830 -0.084857 -0.003630 34 H -0.005563 0.008983 -0.010719 -0.008915 -0.043512 -0.000345 35 O 0.001518 -0.000545 -0.000091 -0.000184 0.008697 -0.003215 36 H -0.003654 0.000259 -0.000057 -0.000001 0.000019 -0.000056 37 Cl 0.146025 -0.022940 -0.015441 -0.050837 0.016028 -0.000720 38 H 0.005848 -0.000389 -0.000053 0.000003 0.000166 0.000028 39 Br -0.088763 0.000626 0.000155 -0.000250 0.000880 -0.000055 40 O -0.498313 0.010479 0.017387 0.017019 -0.099739 0.008885 41 C 0.020534 -0.020260 -0.003339 -0.002011 0.023298 -0.008733 42 H 0.045505 0.002973 -0.000078 0.000122 0.001572 -0.000036 43 H -0.004990 0.000312 0.000018 0.000187 0.000377 -0.000719 44 H -0.034667 0.009296 0.000999 -0.000645 -0.010376 0.003813 45 H 0.063691 -0.034752 -0.006342 0.013413 0.012793 -0.002725 7 8 9 10 11 12 1 C -0.060766 -0.009958 0.000919 0.010663 -0.129714 0.035871 2 C 0.031015 -0.032160 0.004398 -0.002582 0.002377 0.003755 3 H -0.006756 -0.009827 0.016128 0.001825 0.015262 -0.001378 4 H 0.013652 -0.004454 0.002915 -0.000002 -0.003034 0.000217 5 C -0.037328 0.130915 -0.109425 -0.002274 0.012655 0.003702 6 H 0.033317 -0.036921 0.021221 0.001962 -0.000964 -0.000521 7 C 6.588545 0.222382 0.134572 -0.191297 0.107493 -0.032510 8 H 0.222382 0.977671 -0.254933 -0.001021 -0.027719 -0.010435 9 C 0.134572 -0.254933 6.702020 0.110032 0.089434 0.092226 10 H -0.191297 -0.001021 0.110032 0.737772 -0.082730 0.001112 11 C 0.107493 -0.027719 0.089434 -0.082730 6.412328 -0.112306 12 C -0.032510 -0.010435 0.092226 0.001112 -0.112306 6.246075 13 H -0.006104 0.002569 -0.087967 0.004515 -0.024828 0.116415 14 C 0.002503 0.000322 0.038248 0.007562 -0.069859 0.330446 15 H 0.000408 -0.000070 0.004174 0.000260 -0.010400 0.045972 16 C 0.024175 -0.001931 -0.102216 -0.016024 -0.016048 -0.241543 17 H 0.002308 -0.000399 0.007392 -0.000627 0.040479 -0.043947 18 C -0.002373 -0.000634 0.031091 -0.000277 -0.035473 0.088314 19 H -0.000290 -0.000353 0.001194 -0.000005 0.003594 0.001283 20 H -0.000343 -0.000147 0.001365 0.000133 0.005429 -0.000752 21 C 0.002688 0.005581 0.015800 0.000019 0.005816 -0.006899 22 H -0.002762 0.000232 -0.001923 0.000043 -0.012882 0.004073 23 O -0.141837 -0.043691 -0.065320 0.022520 -0.136461 -0.159665 24 H -0.179496 0.005794 -0.337098 0.034904 -0.080901 -0.087389 25 H -0.032043 0.007818 -0.047706 0.010351 -0.023024 -0.037214 26 O -0.141333 -0.015048 0.032069 -0.032420 -0.040713 -0.004317 27 C -1.140434 -0.111528 0.280064 0.058421 -0.004257 0.003644 28 H 0.000425 -0.001438 -0.001145 -0.008869 -0.003234 -0.000241 29 H -0.035444 -0.016211 0.005594 0.001427 -0.002332 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-0.019752 0.001375 20 H -0.065384 0.631622 -0.029454 0.019637 -0.040930 0.000874 21 C 0.013520 -0.029454 5.570806 0.274231 -0.039775 -0.000970 22 H -0.014843 0.019637 0.274231 0.839355 0.006345 0.008038 23 O -0.019752 -0.040930 -0.039775 0.006345 9.455104 0.046136 24 H 0.001375 0.000874 -0.000970 0.008038 0.046136 1.287434 25 H -0.001500 -0.003405 -0.052728 -0.018766 0.135291 -0.028207 26 O 0.003153 -0.000324 -0.002146 -0.000108 -0.081143 0.004692 27 C 0.000002 -0.000005 0.000012 -0.000048 0.074618 -0.023429 28 H -0.000003 -0.000001 0.000041 -0.000003 0.000517 -0.000160 29 H 0.000000 0.000000 0.000058 0.000002 0.006256 -0.000921 30 H -0.000003 0.000000 -0.000021 0.000000 -0.010098 0.001629 31 C -0.000176 -0.000134 -0.000439 -0.000154 0.004654 0.001001 32 H 0.000002 0.000002 0.000029 0.000010 0.001458 0.000147 33 H -0.000038 -0.000001 0.000090 -0.000040 0.002745 -0.000038 34 H 0.000010 0.000009 0.000523 0.000051 -0.002269 -0.000136 35 O -0.000083 -0.000074 -0.000322 0.000092 0.050837 0.065223 36 H 0.000002 0.000002 0.000058 0.000005 -0.013810 -0.007849 37 Cl 0.024282 -0.020930 0.000541 -0.055933 -0.015847 -0.000517 38 H 0.000181 0.000227 -0.002011 -0.000202 -0.007607 0.006019 39 Br -0.011575 0.044111 0.033668 -0.025202 0.082232 0.039750 40 O -0.004136 0.004086 0.100900 0.005510 0.020172 0.013465 41 C -0.000509 0.000609 0.014306 -0.003949 -0.001337 0.005769 42 H 0.000165 -0.000357 -0.006555 -0.010745 -0.002068 -0.003599 43 H -0.000012 -0.000022 0.002467 -0.000631 0.000073 -0.000140 44 H -0.000040 0.000121 0.007265 -0.002846 0.003131 0.002836 45 H 0.000256 -0.000737 -0.006384 0.011838 -0.003570 -0.001203 25 26 27 28 29 30 1 C -0.007077 -0.041133 0.002911 0.000376 -0.003931 0.000111 2 C -0.215485 0.013107 0.022714 -0.000693 0.005971 -0.004107 3 H -0.038374 0.000482 0.002003 0.000002 0.000014 -0.000567 4 H 0.009856 -0.005153 0.000122 -0.000102 0.000126 0.000060 5 C -0.220243 -0.000775 -0.018794 0.005769 0.002698 0.008779 6 H -0.005909 -0.107518 -0.013139 -0.001094 -0.001255 0.001831 7 C -0.032043 -0.141333 -1.140434 0.000425 -0.035444 -0.011907 8 H 0.007818 -0.015048 -0.111528 -0.001438 -0.016211 0.019612 9 C -0.047706 0.032069 0.280064 -0.001145 0.005594 -0.024284 10 H 0.010351 -0.032420 0.058421 -0.008869 0.001427 -0.002168 11 C -0.023024 -0.040713 -0.004257 -0.003234 -0.002332 0.001978 12 C -0.037214 -0.004317 0.003644 -0.000241 -0.000086 -0.000669 13 H 0.005198 0.000214 -0.001138 0.000244 -0.000059 -0.000074 14 C -0.028998 -0.004217 0.000539 -0.000141 -0.000042 0.000052 15 H -0.002650 -0.000676 -0.000016 0.000000 0.000000 0.000001 16 C 0.084177 -0.007331 0.001602 0.000391 0.000143 -0.000542 17 H -0.000570 0.000617 -0.000106 0.000011 0.000019 -0.000028 18 C -0.117560 -0.010082 -0.000133 -0.000051 -0.000013 0.000022 19 H -0.001500 0.003153 0.000002 -0.000003 0.000000 -0.000003 20 H -0.003405 -0.000324 -0.000005 -0.000001 0.000000 0.000000 21 C -0.052728 -0.002146 0.000012 0.000041 0.000058 -0.000021 22 H -0.018766 -0.000108 -0.000048 -0.000003 0.000002 0.000000 23 O 0.135291 -0.081143 0.074618 0.000517 0.006256 -0.010098 24 H -0.028207 0.004692 -0.023429 -0.000160 -0.000921 0.001629 25 H 1.463216 0.025135 0.010403 -0.000815 0.001580 -0.000466 26 O 0.025135 9.079563 -0.128981 -0.008183 -0.014733 0.004842 27 C 0.010403 -0.128981 7.642578 0.335295 0.377858 0.293622 28 H -0.000815 -0.008183 0.335295 0.369442 0.015485 0.013107 29 H 0.001580 -0.014733 0.377858 0.015485 0.344843 0.014834 30 H -0.000466 0.004842 0.293622 0.013107 0.014834 0.377362 31 C -0.014849 -0.084107 0.021945 0.001175 -0.014914 0.002982 32 H 0.001565 -0.027349 0.004731 -0.000243 -0.001538 0.001243 33 H 0.001274 -0.000390 -0.000779 0.000009 0.000238 -0.000216 34 H -0.000300 0.009396 -0.001830 0.000121 -0.000175 0.000283 35 O -0.006532 -0.018506 -0.075551 0.038076 0.004300 -0.006448 36 H 0.001501 0.010256 0.029824 -0.019120 0.000367 0.004450 37 Cl -0.016418 -0.000110 -0.000029 -0.000005 -0.000003 -0.000001 38 H 0.004640 0.002380 -0.000747 -0.000133 -0.000045 0.000074 39 Br 0.022007 0.001333 -0.000173 0.000057 -0.000016 0.000018 40 O 0.073858 -0.005619 -0.000053 -0.000069 0.000337 0.000001 41 C -0.002127 -0.000011 -0.000486 0.000000 -0.000003 0.000001 42 H -0.005971 0.000659 -0.000005 0.000004 -0.000005 0.000001 43 H -0.000034 0.000041 0.000011 0.000001 -0.000001 0.000000 44 H 0.006362 0.000199 0.000400 -0.000006 0.000041 0.000013 45 H -0.005218 0.001001 -0.000007 0.000001 -0.000010 0.000000 31 32 33 34 35 36 1 C 0.023467 -0.003026 0.004372 -0.005563 0.001518 -0.003654 2 C 0.090575 -0.001015 0.035407 0.008983 -0.000545 0.000259 3 H -0.018292 -0.002517 0.002746 -0.010719 -0.000091 -0.000057 4 H 0.011295 0.001386 0.000830 -0.008915 -0.000184 -0.000001 5 C -0.556139 -0.015018 -0.084857 -0.043512 0.008697 0.000019 6 H -0.113475 -0.009313 -0.003630 -0.000345 -0.003215 -0.000056 7 C -0.000201 0.008759 0.000965 -0.000394 0.106009 -0.039298 8 H 0.004358 -0.003039 0.000519 0.001284 -0.010636 0.019773 9 C -0.000134 0.000236 0.000468 -0.000959 -0.395524 -0.045532 10 H -0.002242 0.000579 -0.000043 -0.000447 -0.129207 0.031906 11 C 0.002059 -0.000029 -0.000326 0.000661 0.019458 0.049436 12 C 0.000023 -0.000026 -0.000006 0.000013 0.032972 0.008486 13 H 0.000010 -0.000001 0.000000 0.000005 0.017253 -0.008012 14 C 0.000188 0.000017 -0.000003 -0.000023 -0.005260 0.000908 15 H -0.000001 0.000000 0.000000 0.000000 -0.000801 -0.000034 16 C 0.000481 -0.000028 0.000266 0.000108 0.013829 -0.002196 17 H 0.000126 0.000006 0.000030 -0.000086 -0.000662 0.000124 18 C -0.000508 0.000022 -0.000083 -0.000112 -0.000443 0.000002 19 H -0.000176 0.000002 -0.000038 0.000010 -0.000083 0.000002 20 H -0.000134 0.000002 -0.000001 0.000009 -0.000074 0.000002 21 C -0.000439 0.000029 0.000090 0.000523 -0.000322 0.000058 22 H -0.000154 0.000010 -0.000040 0.000051 0.000092 0.000005 23 O 0.004654 0.001458 0.002745 -0.002269 0.050837 -0.013810 24 H 0.001001 0.000147 -0.000038 -0.000136 0.065223 -0.007849 25 H -0.014849 0.001565 0.001274 -0.000300 -0.006532 0.001501 26 O -0.084107 -0.027349 -0.000390 0.009396 -0.018506 0.010256 27 C 0.021945 0.004731 -0.000779 -0.001830 -0.075551 0.029824 28 H 0.001175 -0.000243 0.000009 0.000121 0.038076 -0.019120 29 H -0.014914 -0.001538 0.000238 -0.000175 0.004300 0.000367 30 H 0.002982 0.001243 -0.000216 0.000283 -0.006448 0.004450 31 C 7.043652 0.374462 0.383794 0.361484 0.000448 0.000065 32 H 0.374462 0.375742 0.009397 0.023003 -0.000132 0.000006 33 H 0.383794 0.009397 0.334799 0.017164 0.000026 0.000000 34 H 0.361484 0.023003 0.017164 0.359063 0.000077 -0.000005 35 O 0.000448 -0.000132 0.000026 0.000077 8.806033 0.041138 36 H 0.000065 0.000006 0.000000 -0.000005 0.041138 0.814857 37 Cl 0.000015 0.000181 -0.001016 0.000005 0.000023 -0.000005 38 H 0.000009 0.000000 0.000000 0.000000 -0.001617 0.007974 39 Br 0.000142 -0.000014 0.000006 -0.000012 -0.000885 0.000156 40 O -0.018624 0.001018 0.003641 -0.000402 -0.000157 0.000015 41 C 0.001924 -0.000125 -0.000334 0.000100 -0.000026 0.000015 42 H 0.000007 -0.000007 -0.000007 0.000004 0.000026 -0.000001 43 H 0.000033 -0.000008 0.000005 0.000003 -0.000006 0.000000 44 H -0.000873 0.000040 0.000121 -0.000023 -0.000232 0.000018 45 H 0.002146 -0.000155 -0.000270 0.000054 0.000002 0.000000 37 38 39 40 41 42 1 C 0.146025 0.005848 -0.088763 -0.498313 0.020534 0.045505 2 C -0.022940 -0.000389 0.000626 0.010479 -0.020260 0.002973 3 H -0.015441 -0.000053 0.000155 0.017387 -0.003339 -0.000078 4 H -0.050837 0.000003 -0.000250 0.017019 -0.002011 0.000122 5 C 0.016028 0.000166 0.000880 -0.099739 0.023298 0.001572 6 H -0.000720 0.000028 -0.000055 0.008885 -0.008733 -0.000036 7 C -0.001533 -0.009988 -0.001464 0.007414 -0.005651 -0.000236 8 H 0.000454 -0.000992 -0.000950 -0.000742 0.004528 0.000668 9 C 0.000941 -0.045857 -0.004571 -0.000760 -0.001739 0.000235 10 H 0.000140 0.003316 0.001786 -0.000254 -0.000014 -0.000007 11 C 0.000452 -0.007546 0.116451 -0.003566 -0.003658 0.001308 12 C 0.000364 0.346256 -0.192264 -0.000499 -0.000063 -0.000348 13 H -0.000036 -0.023504 0.007262 -0.000131 -0.000032 0.000002 14 C 0.003617 0.013807 0.051655 -0.001174 -0.000025 -0.000080 15 H 0.000411 0.003053 -0.128788 0.000051 -0.000028 -0.000009 16 C -0.020843 -0.014181 -0.047941 -0.002219 0.000364 -0.000264 17 H -0.001959 -0.003378 0.028849 0.000386 0.000192 0.000022 18 C 0.035096 -0.003337 -0.011575 0.027149 0.004286 -0.002610 19 H 0.024282 0.000181 -0.011575 -0.004136 -0.000509 0.000165 20 H -0.020930 0.000227 0.044111 0.004086 0.000609 -0.000357 21 C 0.000541 -0.002011 0.033668 0.100900 0.014306 -0.006555 22 H -0.055933 -0.000202 -0.025202 0.005510 -0.003949 -0.010745 23 O -0.015847 -0.007607 0.082232 0.020172 -0.001337 -0.002068 24 H -0.000517 0.006019 0.039750 0.013465 0.005769 -0.003599 25 H -0.016418 0.004640 0.022007 0.073858 -0.002127 -0.005971 26 O -0.000110 0.002380 0.001333 -0.005619 -0.000011 0.000659 27 C -0.000029 -0.000747 -0.000173 -0.000053 -0.000486 -0.000005 28 H -0.000005 -0.000133 0.000057 -0.000069 0.000000 0.000004 29 H -0.000003 -0.000045 -0.000016 0.000337 -0.000003 -0.000005 30 H -0.000001 0.000074 0.000018 0.000001 0.000001 0.000001 31 C 0.000015 0.000009 0.000142 -0.018624 0.001924 0.000007 32 H 0.000181 0.000000 -0.000014 0.001018 -0.000125 -0.000007 33 H -0.001016 0.000000 0.000006 0.003641 -0.000334 -0.000007 34 H 0.000005 0.000000 -0.000012 -0.000402 0.000100 0.000004 35 O 0.000023 -0.001617 -0.000885 -0.000157 -0.000026 0.000026 36 H -0.000005 0.007974 0.000156 0.000015 0.000015 -0.000001 37 Cl 17.404519 0.000022 0.000649 -0.006866 -0.003292 -0.001471 38 H 0.000022 0.513252 -0.008088 -0.000150 -0.000015 0.000013 39 Br 0.000649 -0.008088 35.461052 0.001689 -0.000288 0.000406 40 O -0.006866 -0.000150 0.001689 8.569811 0.056641 -0.043342 41 C -0.003292 -0.000015 -0.000288 0.056641 5.331741 0.343036 42 H -0.001471 0.000013 0.000406 -0.043342 0.343036 0.408937 43 H 0.000869 0.000002 0.000034 -0.057138 0.388529 0.008113 44 H 0.002654 -0.000033 -0.000317 0.043590 0.321064 0.018874 45 H -0.034046 0.000005 -0.000161 0.089475 -0.027511 0.018640 43 44 45 1 C -0.004990 -0.034667 0.063691 2 C 0.000312 0.009296 -0.034752 3 H 0.000018 0.000999 -0.006342 4 H 0.000187 -0.000645 0.013413 5 C 0.000377 -0.010376 0.012793 6 H -0.000719 0.003813 -0.002725 7 C 0.000241 0.003357 -0.000672 8 H 0.000164 -0.000398 -0.000446 9 C -0.000022 -0.000109 0.000010 10 H -0.000001 -0.000037 0.000000 11 C -0.000123 0.001611 0.000099 12 C 0.000009 0.000345 -0.000007 13 H 0.000000 -0.000017 0.000001 14 C -0.000051 -0.000100 -0.000200 15 H -0.000001 -0.000002 -0.000008 16 C 0.000122 0.000392 0.000608 17 H 0.000001 -0.000069 0.000133 18 C -0.000081 0.001327 -0.002744 19 H -0.000012 -0.000040 0.000256 20 H -0.000022 0.000121 -0.000737 21 C 0.002467 0.007265 -0.006384 22 H -0.000631 -0.002846 0.011838 23 O 0.000073 0.003131 -0.003570 24 H -0.000140 0.002836 -0.001203 25 H -0.000034 0.006362 -0.005218 26 O 0.000041 0.000199 0.001001 27 C 0.000011 0.000400 -0.000007 28 H 0.000001 -0.000006 0.000001 29 H -0.000001 0.000041 -0.000010 30 H 0.000000 0.000013 0.000000 31 C 0.000033 -0.000873 0.002146 32 H -0.000008 0.000040 -0.000155 33 H 0.000005 0.000121 -0.000270 34 H 0.000003 -0.000023 0.000054 35 O -0.000006 -0.000232 0.000002 36 H 0.000000 0.000018 0.000000 37 Cl 0.000869 0.002654 -0.034046 38 H 0.000002 -0.000033 0.000005 39 Br 0.000034 -0.000317 -0.000161 40 O -0.057138 0.043590 0.089475 41 C 0.388529 0.321064 -0.027511 42 H 0.008113 0.018874 0.018640 43 H 0.394451 -0.004538 0.014593 44 H -0.004538 0.461797 -0.023328 45 H 0.014593 -0.023328 0.742606 Mulliken charges: 1 1 C 0.580959 2 C -0.532200 3 H 0.401917 4 H 0.374368 5 C 0.530554 6 H 0.391915 7 C 0.792231 8 H 0.191437 9 C -0.065524 10 H 0.431297 11 C -0.056252 12 C -0.428487 13 H 0.361860 14 C 0.098706 15 H 0.396754 16 C -0.247805 17 H 0.196205 18 C -0.837641 19 H 0.419667 20 H 0.231781 21 C 0.404928 22 H 0.162404 23 O -0.555995 24 H 0.360928 25 H 0.069958 26 O -0.406712 27 C -1.641649 28 H 0.265202 29 H 0.309549 30 H 0.314691 31 C -1.507256 32 H 0.259541 33 H 0.293164 34 H 0.293824 35 O -0.548898 36 H 0.118007 37 Cl -0.366489 38 H 0.222598 39 Br -0.371625 40 O -0.329025 41 C -0.431373 42 H 0.226507 43 H 0.257863 44 H 0.188990 45 H 0.179127 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.650918 2 C 0.244085 5 C 0.922469 7 C 0.983668 9 C 0.365773 11 C 0.304676 12 C 0.155970 14 C 0.495460 16 C -0.051600 18 C -0.186192 21 C 0.567332 23 O -0.555995 26 O -0.406712 27 C -0.752208 31 C -0.660726 35 O -0.430891 37 Cl -0.366489 39 Br -0.371625 40 O -0.149898 41 C 0.241987 APT charges: 1 1 C 0.361023 2 C -1.009788 3 H 0.407704 4 H 0.697879 5 C 0.788714 6 H 0.530424 7 C 1.173417 8 H 0.149068 9 C 0.267059 10 H 0.556950 11 C -0.786251 12 C -1.172673 13 H 0.801021 14 C -0.845455 15 H 1.055591 16 C -0.507635 17 H 0.525107 18 C -1.660393 19 H 0.695859 20 H 0.758303 21 C -0.460926 22 H 0.359838 23 O -0.469097 24 H 0.374249 25 H 0.018615 26 O -0.341046 27 C -2.826757 28 H 0.662106 29 H 0.681947 30 H 0.596078 31 C -2.695251 32 H 0.915075 33 H 0.700900 34 H 0.315154 35 O -1.263760 36 H 0.913222 37 Cl 0.026560 38 H 0.578245 39 Br -0.087072 40 O -1.053363 41 C -0.917356 42 H 0.219915 43 H 1.032295 44 H 0.111878 45 H 0.822624 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.379639 2 C 0.095795 5 C 1.319138 7 C 1.322486 9 C 0.824009 11 C -0.412002 12 C 0.206594 14 C 0.210136 16 C 0.017472 18 C -0.206231 21 C -0.101088 23 O -0.469097 26 O -0.341046 27 C -0.886627 31 C -0.764123 35 O -0.350538 37 Cl 0.026560 39 Br -0.087072 40 O -0.230739 41 C 0.446733 Electronic spatial extent (au): = 7215.0444 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3900 Y= 2.5672 Z= 0.4769 Tot= 2.9581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.2220 YY= -111.0227 ZZ= -118.9271 XY= 2.2321 XZ= -8.6320 YZ= 14.9878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8314 YY= 7.3679 ZZ= -0.5365 XY= 2.2321 XZ= -8.6320 YZ= 14.9878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0580 YYY= -17.7398 ZZZ= 36.3911 XYY= -11.6783 XXY= -22.9586 XXZ= 5.1654 XZZ= 42.2838 YZZ= 19.6665 YYZ= 13.7421 XYZ= 14.5490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4043.2755 YYYY= -3052.3815 ZZZZ= -985.3277 XXXY= -7.2584 XXXZ= -18.6624 YYYX= 33.4084 YYYZ= 139.6383 ZZZX= 23.9688 ZZZY= 95.1117 XXYY= -1129.2049 XXZZ= -852.4476 YYZZ= -683.8574 XXYZ= -0.7475 YYXZ= 14.4573 ZZXY= -31.8751 N-N= 2.531847070883D+03 E-N=-1.426635460533D+04 KE= 3.875155223398D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 221.792 2.348 242.615 4.301 5.610 233.938 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232884 0.000139237 -0.000176905 2 6 0.000448826 -0.000084560 -0.000141421 3 1 -0.000091345 -0.000000070 0.000174279 4 1 0.000114790 -0.000118395 0.000052946 5 6 0.000850463 -0.001222532 -0.000081034 6 1 -0.000253676 0.000305990 0.001416682 7 6 -0.000067236 0.000330584 -0.000767271 8 1 0.000178358 0.000093994 0.000194321 9 6 0.000395012 -0.000492062 -0.000219453 10 1 0.000023732 0.000084024 0.000398716 11 6 -0.000033637 -0.000484167 0.000260127 12 6 -0.000060930 -0.000388431 -0.000035206 13 1 0.000128092 0.000146833 0.000380842 14 6 -0.000073913 -0.000137725 0.000092087 15 1 0.000083310 -0.000114013 -0.000061386 16 6 -0.000074922 0.000047932 -0.000109287 17 1 -0.000031590 -0.000099290 -0.000142050 18 6 0.000144880 0.000085070 -0.000093465 19 1 0.000027603 0.000013599 -0.000135059 20 1 0.000033118 -0.000063919 -0.000094917 21 6 0.000071513 -0.000017672 0.000339105 22 1 -0.000260785 0.000155076 -0.000367830 23 8 -0.000162678 0.000191787 0.000119973 24 1 -0.000195131 -0.000043026 -0.000279305 25 1 0.000075920 0.000083040 -0.000149886 26 8 0.000401835 -0.000961009 0.000647209 27 6 -0.000276937 0.000562274 0.000056872 28 1 -0.000096307 -0.000274080 0.000319071 29 1 -0.000243821 0.000130910 0.000060771 30 1 -0.000373389 -0.000622205 -0.000778779 31 6 -0.001007919 -0.001333320 0.001513108 32 1 0.000044039 -0.000048715 0.000489258 33 1 -0.000594287 0.002911392 0.000730136 34 1 0.000461354 -0.000219188 -0.003360864 35 8 0.002535035 0.002256256 -0.000064469 36 1 -0.001999952 -0.001276892 -0.000646292 37 17 -0.000195755 -0.000245620 -0.000039999 38 1 -0.000172950 0.000221663 -0.000128194 39 35 0.000110362 0.000072018 0.000113176 40 8 -0.005274964 -0.009441191 0.003648457 41 6 0.000725887 -0.002928356 -0.001130020 42 1 -0.003296305 0.000780306 0.000186809 43 1 -0.000027299 0.000080969 -0.000389529 44 1 0.002656611 0.003897787 -0.000913419 45 1 0.005122103 0.008025696 -0.000887909 ------------------------------------------------------------------- Cartesian Forces: Max 0.009441191 RMS 0.001543841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05301 0.00010 0.00041 0.00056 0.00075 Eigenvalues --- 0.00093 0.00110 0.00126 0.00183 0.00240 Eigenvalues --- 0.00262 0.00313 0.00321 0.00400 0.00482 Eigenvalues --- 0.00572 0.00726 0.00898 0.00937 0.01207 Eigenvalues --- 0.01245 0.01466 0.01736 0.01851 0.02102 Eigenvalues --- 0.02325 0.02401 0.02473 0.02624 0.03131 Eigenvalues --- 0.03183 0.03260 0.03971 0.04058 0.04218 Eigenvalues --- 0.04585 0.04882 0.04905 0.04989 0.05097 Eigenvalues --- 0.05352 0.05565 0.05601 0.05743 0.05907 Eigenvalues --- 0.06129 0.06142 0.06302 0.06425 0.06478 Eigenvalues --- 0.06798 0.07063 0.07359 0.07929 0.08248 Eigenvalues --- 0.09030 0.09280 0.09586 0.09889 0.10071 Eigenvalues --- 0.10519 0.10782 0.11222 0.11305 0.11766 Eigenvalues --- 0.12739 0.12995 0.13389 0.13422 0.14080 Eigenvalues --- 0.14818 0.14875 0.15820 0.16204 0.17477 Eigenvalues --- 0.18126 0.18513 0.19101 0.19218 0.19545 Eigenvalues --- 0.20942 0.23578 0.24120 0.25370 0.27643 Eigenvalues --- 0.29740 0.30865 0.32323 0.34531 0.35556 Eigenvalues --- 0.38162 0.40595 0.44399 0.49063 0.49745 Eigenvalues --- 0.51484 0.53022 0.57162 0.58519 0.61176 Eigenvalues --- 0.63563 0.65962 0.67480 0.68385 0.72856 Eigenvalues --- 0.73201 0.73527 0.75720 0.76757 0.78990 Eigenvalues --- 0.80922 0.81006 0.82000 0.83658 0.83969 Eigenvalues --- 0.84171 0.84882 0.85345 0.86141 0.87387 Eigenvalues --- 0.87747 0.89092 0.91059 0.92016 0.92996 Eigenvalues --- 0.95575 0.98906 1.17841 1.20044 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54453 0.45265 -0.26660 -0.21465 -0.21143 Z43 Z45 X4 Z23 Z3 1 -0.19686 -0.15974 -0.15008 -0.13622 0.13223 RFO step: Lambda0=2.334557275D-06 Lambda=-8.20075350D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 TrRot= -0.001139 0.002696 0.000762 -1.042071 -0.000237 1.042650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.56156 0.00023 0.00000 0.00289 0.00033 -0.56123 Y1 2.41606 0.00014 0.00000 0.00725 0.00966 2.42572 Z1 0.15185 -0.00018 0.00000 0.01229 0.01249 0.16435 X2 -2.85487 0.00045 0.00000 -0.00278 -0.00566 -2.86052 Y2 3.24731 -0.00008 0.00000 0.00127 0.00206 3.24937 Z2 -1.23140 -0.00014 0.00000 0.02040 0.02016 -1.21125 X3 -2.53395 -0.00009 0.00000 -0.00853 -0.01099 -2.54494 Y3 2.94456 0.00000 0.00000 0.00710 0.00766 2.95222 Z3 -3.24859 0.00017 0.00000 0.01891 0.01877 -3.22982 X4 -3.03312 0.00011 0.00000 -0.00752 -0.01160 -3.04472 Y4 5.28642 -0.00012 0.00000 -0.00009 0.00065 5.28707 Z4 -0.99787 0.00005 0.00000 0.02778 0.02710 -0.97077 X5 -5.30692 0.00085 0.00000 0.00103 -0.00118 -5.30811 Y5 1.94867 -0.00122 0.00000 -0.00620 -0.00666 1.94201 Z5 -0.42224 -0.00008 0.00000 0.02247 0.02220 -0.40004 X6 -5.46775 -0.00025 0.00000 0.00125 -0.00128 -5.46903 Y6 2.06188 0.00031 0.00000 -0.01328 -0.01341 2.04847 Z6 1.63247 0.00142 0.00000 0.02548 0.02517 1.65764 X7 -4.96306 -0.00007 0.00000 -0.01026 -0.01002 -4.97309 Y7 -2.49643 0.00033 0.00000 -0.01780 -0.01784 -2.51427 Z7 0.71001 -0.00077 0.00000 -0.00798 -0.00729 0.70272 X8 -4.24541 0.00018 0.00000 -0.02331 -0.02377 -4.26918 Y8 -1.63720 0.00009 0.00000 -0.03447 -0.03374 -1.67095 Z8 2.45190 0.00019 0.00000 0.00651 0.00711 2.45901 X9 -2.96531 0.00040 0.00000 -0.00092 0.00051 -2.96480 Y9 -4.37648 -0.00049 0.00000 -0.00643 -0.00551 -4.38199 Z9 -0.25668 -0.00022 0.00000 -0.01288 -0.01158 -0.26825 X10 -3.43256 0.00002 0.00000 0.00717 0.00912 -3.42344 Y10 -4.88595 0.00008 0.00000 0.00738 0.00764 -4.87832 Z10 -2.20874 0.00040 0.00000 -0.01796 -0.01661 -2.22535 X11 -0.31456 -0.00003 0.00000 -0.00487 -0.00410 -0.31866 Y11 -3.26219 -0.00048 0.00000 -0.00190 0.00057 -3.26162 Z11 -0.17903 0.00026 0.00000 0.00493 0.00632 -0.17270 X12 1.82378 -0.00006 0.00000 0.00171 0.00356 1.82734 Y12 -4.92780 -0.00039 0.00000 0.00066 0.00419 -4.92362 Z12 -1.12878 -0.00004 0.00000 0.01491 0.01689 -1.11189 X13 1.23675 0.00013 0.00000 0.00827 0.01091 1.24766 Y13 -5.94295 0.00015 0.00000 -0.00718 -0.00434 -5.94729 Z13 -2.82835 0.00038 0.00000 0.01824 0.02036 -2.80799 X14 3.82794 -0.00007 0.00000 -0.00099 -0.00018 3.82776 Y14 -2.99723 -0.00014 0.00000 0.00210 0.00663 -2.99060 Z14 -1.86336 0.00009 0.00000 0.01175 0.01358 -1.84978 X15 5.23035 0.00008 0.00000 0.00128 0.00266 5.23301 Y15 -3.70662 -0.00011 0.00000 0.00041 0.00549 -3.70113 Z15 -3.17342 -0.00006 0.00000 0.01468 0.01682 -3.15660 X16 2.20946 -0.00007 0.00000 -0.00430 -0.00454 2.20492 Y16 -0.92947 0.00005 0.00000 -0.00335 0.00000 -0.92947 Z16 -3.03909 -0.00011 0.00000 0.00548 0.00669 -3.03240 X17 1.89686 -0.00003 0.00000 -0.00514 -0.00480 1.89205 Y17 -1.50986 -0.00010 0.00000 -0.01106 -0.00829 -1.51815 Z17 -4.99492 -0.00014 0.00000 0.00745 0.00874 -4.98617 X18 2.96888 0.00014 0.00000 -0.00711 -0.00895 2.95993 Y18 1.83357 0.00009 0.00000 -0.00254 0.00125 1.83483 Z18 -3.02716 -0.00009 0.00000 -0.00518 -0.00444 -3.03160 X19 2.08619 0.00003 0.00000 -0.01253 -0.01470 2.07148 Y19 2.75534 0.00001 0.00000 -0.00820 -0.00526 2.75008 Z19 -4.64053 -0.00014 0.00000 -0.00565 -0.00520 -4.64574 X20 5.00311 0.00003 0.00000 -0.00778 -0.00973 4.99338 Y20 2.06237 -0.00006 0.00000 -0.00139 0.00354 2.06591 Z20 -3.21577 -0.00009 0.00000 -0.01192 -0.01099 -3.22675 X21 2.07616 0.00007 0.00000 -0.00083 -0.00375 2.07241 Y21 3.19892 -0.00002 0.00000 0.00315 0.00691 3.20584 Z21 -0.62205 0.00034 0.00000 -0.00555 -0.00520 -0.62725 X22 3.35938 -0.00026 0.00000 0.00754 0.00463 3.36401 Y22 2.84786 0.00016 0.00000 0.01162 0.01645 2.86431 Z22 0.93682 -0.00037 0.00000 -0.01145 -0.01087 0.92595 X23 -0.17536 -0.00016 0.00000 -0.00157 -0.00189 -0.17725 Y23 -1.05597 0.00019 0.00000 0.00027 0.00251 -1.05346 Z23 -1.75906 0.00012 0.00000 0.00915 0.01011 -1.74895 X24 0.08362 -0.00020 0.00000 -0.01762 -0.01741 0.06621 Y24 -2.69838 -0.00004 0.00000 -0.00304 0.00006 -2.69832 Z24 1.77717 -0.00028 0.00000 0.00709 0.00841 1.78558 X25 -0.70817 0.00008 0.00000 0.01091 0.00892 -0.69925 Y25 1.09741 0.00008 0.00000 0.01002 0.01266 1.11006 Z25 1.68882 -0.00015 0.00000 0.01551 0.01596 1.70478 X26 -5.28611 0.00040 0.00000 0.00459 0.00395 -5.28216 Y26 -0.61908 -0.00096 0.00000 -0.00195 -0.00255 -0.62164 Z26 -1.17586 0.00065 0.00000 0.00832 0.00858 -1.16728 X27 -7.48311 -0.00028 0.00000 -0.01663 -0.01574 -7.49885 Y27 -3.73933 0.00056 0.00000 -0.02492 -0.02631 -3.76564 Z27 1.27937 0.00006 0.00000 -0.04252 -0.04189 1.23749 X28 -7.31798 -0.00010 0.00000 -0.03533 -0.03382 -7.35180 Y28 -5.11326 -0.00027 0.00000 -0.02723 -0.02822 -5.14149 Z28 2.80126 0.00032 0.00000 -0.04109 -0.04015 2.76110 X29 -8.83298 -0.00024 0.00000 -0.02700 -0.02700 -8.85998 Y29 -2.30051 0.00013 0.00000 -0.02847 -0.03054 -2.33104 Z29 1.86572 0.00006 0.00000 -0.05629 -0.05611 1.80962 X30 -8.22139 -0.00037 0.00000 0.00539 0.00703 -8.21436 Y30 -4.67300 -0.00062 0.00000 -0.02523 -0.02738 -4.70038 Z30 -0.40142 -0.00078 0.00000 -0.05425 -0.05350 -0.45492 X31 -7.56704 -0.00101 0.00000 -0.00429 -0.00711 -7.57415 Y31 3.23472 -0.00133 0.00000 -0.00362 -0.00564 3.22908 Z31 -1.61459 0.00151 0.00000 0.02564 0.02484 -1.58976 X32 -9.30104 0.00004 0.00000 -0.00220 -0.00454 -9.30558 Y32 2.27986 -0.00005 0.00000 0.00092 -0.00198 2.27788 Z32 -1.05588 0.00049 0.00000 0.04051 0.03970 -1.01618 X33 -7.67072 -0.00059 0.00000 -0.00287 -0.00690 -7.67762 Y33 5.19509 0.00291 0.00000 0.00535 0.00339 5.19848 Z33 -1.02011 0.00073 0.00000 0.01417 0.01295 -1.00715 X34 -7.42844 0.00046 0.00000 -0.00974 -0.01227 -7.44072 Y34 3.18208 -0.00022 0.00000 -0.01854 -0.02090 3.16118 Z34 -3.66113 -0.00336 0.00000 0.01965 0.01888 -3.64225 X35 -2.82277 0.00254 0.00000 0.00227 0.00478 -2.81798 Y35 -6.54537 0.00226 0.00000 -0.01673 -0.01540 -6.56077 Z35 1.29865 -0.00006 0.00000 -0.03078 -0.02902 1.26963 X36 -4.21069 -0.00200 0.00000 -0.02835 -0.02518 -4.23587 Y36 -7.63898 -0.00128 0.00000 0.00863 0.00906 -7.62992 Z36 0.93560 -0.00065 0.00000 -0.00454 -0.00272 0.93287 X37 2.25018 -0.00020 0.00000 -0.00803 -0.01281 2.23738 Y37 6.53773 -0.00025 0.00000 0.00240 0.00614 6.54387 Z37 -1.22564 -0.00004 0.00000 -0.01834 -0.01865 -1.24429 X38 2.46097 -0.00017 0.00000 0.00102 0.00349 2.46446 Y38 -6.29010 0.00022 0.00000 0.00762 0.01180 -6.27829 Z38 0.26402 -0.00013 0.00000 0.02124 0.02358 0.28761 X39 5.78157 0.00011 0.00000 -0.00472 -0.00489 5.77668 Y39 -1.91381 0.00007 0.00000 0.01371 0.01998 -1.89383 Z39 1.10107 0.00011 0.00000 0.01063 0.01247 1.11354 X40 -1.00288 -0.00527 0.00000 0.02563 0.02127 -0.98161 Y40 4.85780 -0.00944 0.00000 0.04421 0.04699 4.90479 Z40 3.18229 0.00365 0.00000 -0.00073 -0.00109 3.18120 X41 -0.10348 0.00073 0.00000 0.00680 0.00274 -0.10074 Y41 3.87317 -0.00293 0.00000 0.02325 0.02702 3.90019 Z41 5.53999 -0.00113 0.00000 -0.00463 -0.00468 5.53531 X42 1.91213 -0.00330 0.00000 -0.00784 -0.01160 1.90054 Y42 3.41086 0.00078 0.00000 -0.01269 -0.00778 3.40308 Z42 5.43618 0.00019 0.00000 -0.00292 -0.00263 5.43355 X43 -0.42989 -0.00003 0.00000 0.03211 0.02708 -0.40281 Y43 5.24626 0.00008 0.00000 0.03060 0.03450 5.28076 Z43 7.03495 -0.00039 0.00000 -0.00578 -0.00615 7.02880 X44 -1.19845 0.00266 0.00000 -0.01887 -0.02200 -1.22045 Y44 2.16520 0.00390 0.00000 0.04976 0.05296 2.21816 Z44 5.93625 -0.00091 0.00000 -0.00711 -0.00695 5.92930 X45 -0.26576 0.00512 0.00000 0.21263 0.20744 -0.05832 Y45 6.46357 0.00803 0.00000 -0.04123 -0.03800 6.42557 Z45 2.83478 -0.00089 0.00000 -0.06162 -0.06217 2.77260 Item Value Threshold Converged? Maximum Force 0.009441 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.207440 0.001800 NO RMS Displacement 0.025712 0.001200 NO Predicted change in Energy=-3.891269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296992 1.283636 0.086969 2 6 0 -1.513723 1.719490 -0.640964 3 1 0 -1.346722 1.562249 -1.709148 4 1 0 -1.611196 2.797795 -0.513711 5 6 0 -2.808928 1.027667 -0.211691 6 1 0 -2.894085 1.084002 0.877185 7 6 0 -2.631645 -1.330493 0.371861 8 1 0 -2.259153 -0.884228 1.301249 9 6 0 -1.568907 -2.318847 -0.141954 10 1 0 -1.811608 -2.581493 -1.177607 11 6 0 -0.168630 -1.725974 -0.091391 12 6 0 0.966986 -2.605465 -0.588387 13 1 0 0.660234 -3.147170 -1.485924 14 6 0 2.025564 -1.582558 -0.978861 15 1 0 2.769190 -1.958551 -1.670400 16 6 0 1.166794 -0.491853 -1.604677 17 1 0 1.001232 -0.803373 -2.638569 18 6 0 1.566326 0.970948 -1.604251 19 1 0 1.096182 1.455278 -2.458417 20 1 0 2.642385 1.093234 -1.707525 21 6 0 1.096673 1.696456 -0.331926 22 1 0 1.780157 1.515728 0.489991 23 8 0 -0.093798 -0.557466 -0.925503 24 1 0 0.035037 -1.427891 0.944889 25 1 0 -0.370025 0.587420 0.902131 26 8 0 -2.795199 -0.328956 -0.617697 27 6 0 -3.968221 -1.992691 0.654851 28 1 0 -3.890404 -2.720758 1.461112 29 1 0 -4.688500 -1.233535 0.957608 30 1 0 -4.346853 -2.487336 -0.240736 31 6 0 -4.008065 1.708757 -0.841264 32 1 0 -4.924299 1.205403 -0.537738 33 1 0 -4.062821 2.750918 -0.532963 34 1 0 -3.937458 1.672823 -1.927394 35 8 0 -1.491213 -3.471812 0.671860 36 1 0 -2.241526 -4.037577 0.493654 37 17 0 1.183969 3.462867 -0.658451 38 1 0 1.304136 -3.322330 0.152194 39 35 0 3.056887 -1.002174 0.589260 40 8 0 -0.519445 2.595501 1.683418 41 6 0 -0.053308 2.063891 2.929162 42 1 0 1.005720 1.800831 2.875310 43 1 0 -0.213160 2.794459 3.719482 44 1 0 -0.645832 1.173800 3.137650 45 1 0 -0.030863 3.400264 1.467197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483338 0.000000 3 H 2.098951 1.092534 0.000000 4 H 2.092995 1.090154 1.739422 0.000000 5 C 2.542547 1.529853 2.160139 2.158502 0.000000 6 H 2.721982 2.148027 3.051585 2.552935 1.093653 7 C 3.516453 3.402640 3.788084 4.343767 2.435751 8 H 3.166100 3.332748 3.985006 4.155866 2.499317 9 C 3.827279 4.069426 4.191464 5.130304 3.569548 10 H 4.339636 4.344558 4.203481 5.423805 3.866999 11 C 3.017622 3.739322 3.849343 4.766952 3.816829 12 C 4.144739 4.986173 4.896855 5.987305 5.253482 13 H 4.798158 5.396706 5.124092 6.437950 5.575663 14 C 3.839965 4.852242 4.668558 5.712257 5.547444 15 H 4.795998 5.738560 5.416480 6.568755 6.493130 16 C 2.855993 3.606099 3.247769 4.441758 4.478361 17 H 3.670089 4.084148 3.460184 4.930336 4.874399 18 C 2.535735 3.312845 2.974304 3.824042 4.591872 19 H 2.906783 3.191324 2.557465 3.593624 4.525541 20 H 3.449115 4.336240 4.016584 4.735364 5.653196 21 C 1.512678 2.628726 2.808011 2.928916 3.964272 22 H 2.128577 3.488585 3.823055 3.761966 4.668005 23 O 2.110935 2.698459 2.584010 3.705381 3.223990 24 H 2.863329 3.849623 4.230142 4.763824 3.931359 25 H 1.074495 2.229523 2.953473 2.903596 2.717106 26 O 3.055821 2.416372 2.620306 3.345033 1.416141 27 C 4.953254 4.635082 5.009824 5.465332 3.349241 28 H 5.553023 5.457394 5.904661 6.288811 4.244827 29 H 5.136098 4.621147 5.108373 5.280738 3.164346 30 H 5.543374 5.087651 5.249396 5.957427 3.836834 31 C 3.848949 2.502394 2.803112 2.652975 1.515973 32 H 4.669941 3.450647 3.781349 3.675995 2.147717 33 H 4.088851 2.751982 3.189599 2.452148 2.155239 34 H 4.178770 2.744370 2.602262 2.945429 2.152543 35 O 4.937869 5.354777 5.570623 6.381845 4.770991 36 H 5.679958 5.912773 6.083672 6.937897 5.145499 37 Cl 2.738237 3.212041 3.334773 2.876842 4.698193 38 H 4.876761 5.830042 5.860952 6.811646 5.997682 39 Br 4.089710 5.459981 5.590234 6.119421 6.258560 40 O 2.078250 2.675581 3.641634 2.461751 3.360249 41 C 2.957404 3.872625 4.841330 3.849546 4.304900 42 H 3.120800 4.326476 5.158310 4.396322 4.967787 43 H 3.935068 4.675523 5.680962 4.458076 5.031271 44 H 3.072524 3.915219 4.912595 4.111171 3.989790 45 H 2.540859 3.077047 3.898584 2.604692 4.020638 6 7 8 9 10 6 H 0.000000 7 C 2.480729 0.000000 8 H 2.111137 1.096205 0.000000 9 C 3.791323 1.539566 2.148816 0.000000 10 H 4.339330 2.153674 3.037389 1.095656 0.000000 11 C 4.032643 2.537213 2.649202 1.521457 2.147360 12 C 5.537864 3.936721 4.115988 2.590792 2.840482 13 H 6.010016 4.193823 4.627317 2.731564 2.554418 14 C 5.895625 4.855675 4.903608 3.763343 3.970045 15 H 6.915201 5.808124 5.938780 4.613572 4.649152 16 C 5.013351 4.363273 4.509487 3.600212 3.663313 17 H 5.576397 4.747456 5.114569 3.890419 3.634308 18 C 5.105445 5.179248 5.149553 4.773966 4.920600 19 H 5.214050 5.446806 5.555777 5.168436 5.137241 20 H 6.110098 6.165524 6.081788 5.641657 5.798490 21 C 4.214640 4.853667 4.537484 4.823283 5.241576 22 H 4.710079 5.251564 4.768014 5.130259 5.698147 23 O 3.712911 2.953200 3.123134 2.427419 2.666667 24 H 3.859268 2.729293 2.384506 2.132526 3.040705 25 H 2.572565 3.012391 2.427725 3.312676 4.055303 26 O 2.059345 1.417411 2.068339 2.385328 2.520888 27 C 3.266380 1.518231 2.137155 2.549114 2.890600 28 H 3.976157 2.168820 2.461581 2.849685 3.362087 29 H 2.932128 2.140830 2.478271 3.481206 3.827876 30 H 4.014317 2.157661 3.050600 2.784804 2.704452 31 C 2.141107 3.550105 3.791125 4.760265 4.831542 32 H 2.477603 3.537570 3.853755 4.882176 4.943567 33 H 2.476504 4.418697 4.453295 5.663481 5.823927 34 H 3.049754 4.001454 4.447399 4.973054 4.814626 35 O 4.771337 2.444552 2.771544 1.413385 2.077462 36 H 5.177210 2.737760 3.255170 1.952036 2.257902 37 Cl 4.964645 6.212628 5.881560 6.424431 6.765892 38 H 6.129147 4.416564 4.467852 3.057430 3.467719 39 Br 6.312614 5.702144 5.364804 4.864799 5.414639 40 O 2.928063 4.647041 3.909111 5.346417 6.054454 41 C 3.638791 4.970860 4.025824 5.562121 6.444902 42 H 4.440138 5.413213 4.510721 5.718771 6.600624 43 H 4.265169 5.837025 4.854552 6.549400 7.445628 44 H 3.189421 4.226644 3.195411 4.879186 5.838039 45 H 3.729775 5.508529 4.832151 6.137034 6.778456 11 12 13 14 15 11 C 0.000000 12 C 1.519912 0.000000 13 H 2.156742 1.092298 0.000000 14 C 2.371214 1.522957 2.137580 0.000000 15 H 3.343373 2.199361 2.427868 1.082856 0.000000 16 C 2.365680 2.353747 2.705811 1.522751 2.173292 17 H 2.950913 2.729828 2.634057 2.100242 2.323244 18 C 3.545730 3.765889 4.218281 2.668783 3.167526 19 H 4.162082 4.472510 4.724227 3.504466 3.882545 20 H 4.296699 4.211865 4.686049 2.841000 3.054644 21 C 3.656757 4.311510 4.998290 3.468904 4.236496 22 H 3.826801 4.336863 5.186626 3.437606 4.209049 23 O 1.437621 2.330925 2.754851 2.354858 3.273318 24 H 1.097365 2.146193 3.042310 2.772532 3.820593 25 H 2.525755 3.768787 4.550978 3.739757 4.791091 26 O 3.021179 4.397429 4.542704 4.994167 5.892892 27 C 3.881354 5.126148 5.228607 6.225968 7.127458 28 H 4.153489 5.273327 5.438305 6.499819 7.398481 29 H 4.666060 6.021362 6.183995 6.996454 7.940353 30 H 4.249650 5.326509 5.201615 6.478514 7.277473 31 C 5.205857 6.589961 6.766730 6.874327 7.750342 32 H 5.604336 7.016588 7.143595 7.501193 8.395433 33 H 5.949981 7.347984 7.615958 7.486405 8.375514 34 H 5.396924 6.644566 6.675777 6.859653 7.630992 35 O 2.319425 2.895085 3.064335 4.319940 5.091873 36 H 3.159539 3.676453 3.623778 5.138431 5.840612 37 Cl 5.392138 6.072615 6.682185 5.125160 5.738357 38 H 2.185573 1.084448 1.768820 2.196941 2.707051 39 Br 3.375075 2.885322 3.827707 1.964555 2.470524 40 O 4.684886 5.866909 6.664431 5.569648 6.542370 41 C 4.847692 5.934394 6.867116 5.735063 6.730714 42 H 4.755919 5.604833 6.604729 5.228962 6.156806 43 H 5.912618 7.007829 7.947454 6.800338 7.780511 44 H 4.366132 5.546835 6.461735 5.628457 6.677675 45 H 5.359710 6.425723 7.215777 5.919511 6.811880 16 17 18 19 20 16 C 0.000000 17 H 1.092424 0.000000 18 C 1.516381 2.130108 0.000000 19 H 2.127246 2.267813 1.088674 0.000000 20 H 2.168051 2.675322 1.087898 1.756604 0.000000 21 C 2.532490 3.402772 1.538099 2.140124 2.155313 22 H 2.965507 3.971505 2.174480 3.027307 2.398127 23 O 1.433413 2.047963 2.356429 2.795893 3.289842 24 H 2.942334 3.763606 3.820653 4.584887 4.493288 25 H 3.132208 4.043663 3.190376 3.767788 4.017557 26 O 4.086324 4.326879 4.656816 4.659891 5.725178 27 C 5.807439 6.079190 6.672174 6.872343 7.668367 28 H 6.319995 6.664222 7.266433 7.593948 8.201471 29 H 6.434272 6.744670 7.109550 7.236124 8.139942 30 H 6.020182 6.098143 6.984596 7.077355 7.988829 31 C 5.674914 5.885079 5.674535 5.360297 6.734817 32 H 6.412522 6.600044 6.581841 6.324369 7.657394 33 H 6.246039 6.535380 6.000270 5.656975 7.006232 34 H 5.553679 5.570275 5.557759 5.066245 6.608978 35 O 4.596496 4.928670 5.853831 6.385098 6.602102 36 H 5.347130 5.548548 6.632214 7.072940 7.417749 37 Cl 4.066380 4.706917 2.692656 2.697776 2.973667 38 H 3.334226 3.771639 4.646082 5.448310 4.974603 39 Br 2.940449 3.831987 3.305522 4.378558 3.136522 40 O 4.815259 5.704768 4.218813 4.589679 4.873650 41 C 5.345668 6.350818 4.936555 5.542359 5.450486 42 H 5.035139 6.097931 4.590148 5.345674 4.917493 43 H 6.407089 7.405671 5.902025 6.455558 6.364017 44 H 5.343189 6.323507 5.236451 5.867692 5.856157 45 H 5.100918 5.965995 4.229230 4.523676 4.748420 21 22 23 24 25 21 C 0.000000 22 H 1.084141 0.000000 23 O 2.617197 3.132645 0.000000 24 H 3.538202 3.452140 2.067029 0.000000 25 H 2.214511 2.378003 2.174239 2.056060 0.000000 26 O 4.396660 5.056057 2.728466 3.414611 3.005177 27 C 6.343239 6.736470 4.423635 4.053294 4.434538 28 H 6.899109 7.144659 4.978955 4.164983 4.863083 29 H 6.611805 7.044191 5.011433 4.727551 4.687022 30 H 6.866178 7.355184 4.720358 4.661447 5.155136 31 C 5.130100 5.942476 4.523754 5.419924 4.187142 32 H 6.044468 6.789864 5.156725 5.807532 4.816278 33 H 5.269979 6.059086 5.181953 6.036467 4.514084 34 H 5.280961 6.209633 4.555403 5.800444 4.680906 35 O 5.866492 5.967453 3.605240 2.565462 4.217517 36 H 6.686126 6.856613 4.328732 3.492394 5.005993 37 Cl 1.798457 2.337886 4.226947 5.273544 3.621949 38 H 5.046348 4.873142 3.280263 2.414100 4.318723 39 Br 3.460293 2.824841 3.524073 3.072342 3.790571 40 O 2.735275 2.806839 4.114468 4.128021 2.159890 41 C 3.477378 3.100263 4.661716 4.017174 2.527673 42 H 3.210223 2.524041 4.606158 3.885022 2.694156 43 H 4.397179 4.004757 5.729358 5.058479 3.582331 44 H 3.917582 3.607275 4.450982 3.469953 2.327543 45 H 2.722341 2.790376 4.625214 4.856771 2.889018 26 27 28 29 30 26 O 0.000000 27 C 2.400703 0.000000 28 H 3.352856 1.089126 0.000000 29 H 2.623821 1.089394 1.761336 0.000000 30 H 2.684834 1.090922 1.777391 1.767700 0.000000 31 C 2.381869 3.992575 4.993534 3.515112 4.252364 32 H 2.625589 3.544595 4.525382 2.870553 3.749396 33 H 3.331616 4.890978 5.826260 4.299900 5.254081 34 H 2.650883 4.483852 5.548671 4.163438 4.507698 35 O 3.638803 2.885075 2.634980 3.913334 3.155425 36 H 3.910950 2.681235 2.321376 3.750411 2.715691 37 Cl 5.496667 7.617935 8.275206 7.691146 8.134457 38 H 5.133962 5.460618 5.390585 6.397143 5.725844 39 Br 6.013059 7.094897 7.209613 7.757591 7.596708 40 O 4.361953 5.831252 6.298841 5.706955 6.647304 41 C 5.081721 6.079053 6.306453 6.020386 7.014017 42 H 5.584270 6.637872 6.812985 6.731204 7.533137 43 H 5.935804 6.812433 7.002855 6.624300 7.788973 44 H 4.580467 5.218163 5.339064 5.185654 6.206042 45 H 5.088754 6.726563 7.236229 6.589792 7.497242 31 32 33 34 35 31 C 0.000000 32 H 1.088567 0.000000 33 H 1.088185 1.769402 0.000000 34 H 1.089016 1.767338 1.767043 0.000000 35 O 5.955030 5.926681 6.840112 6.261590 0.000000 36 H 6.158167 5.979120 7.103149 6.430111 0.956461 37 Cl 5.483388 6.513190 5.296359 5.571667 7.550901 38 H 7.383650 7.731091 8.133757 7.533296 2.847169 39 Br 7.701240 8.357203 8.126212 7.900001 5.176017 40 O 4.396681 5.125294 4.182346 5.056887 6.227348 41 C 5.475613 6.040111 5.341770 6.231026 6.148739 42 H 6.241750 6.867937 6.181351 6.893284 6.236236 43 H 6.031621 6.545521 5.736295 6.856797 7.084319 44 H 5.236654 5.640457 5.257045 6.061229 5.326959 45 H 4.899830 5.725635 4.547415 5.456078 7.070404 36 37 38 39 40 36 H 0.000000 37 Cl 8.325745 0.000000 38 H 3.633166 6.834508 0.000000 39 Br 6.107045 5.000120 2.940457 0.000000 40 O 6.955489 3.022961 6.378935 5.189470 0.000000 41 C 6.924443 4.044621 6.210119 4.954716 1.432400 42 H 7.092525 3.909169 5.809578 4.158143 2.092423 43 H 7.822848 4.643818 7.241743 5.908124 2.068563 44 H 6.057673 4.795663 5.738510 4.993924 2.037645 45 H 7.820249 2.449105 6.978877 5.448526 0.965975 41 42 43 44 45 41 C 0.000000 42 H 1.092539 0.000000 43 H 1.088066 1.784823 0.000000 44 H 1.089410 1.785949 1.775463 0.000000 45 H 1.980842 2.369698 2.339449 2.850569 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280345 1.284505 0.084825 2 6 0 -1.493066 1.733774 -0.641644 3 1 0 -1.329809 1.573018 -1.709884 4 1 0 -1.577468 2.813345 -0.515797 5 6 0 -2.795669 1.058046 -0.209130 6 1 0 -2.878252 1.116958 0.879808 7 6 0 -2.645465 -1.301217 0.377556 8 1 0 -2.266068 -0.858084 1.305648 9 6 0 -1.595470 -2.302898 -0.136649 10 1 0 -1.843085 -2.564124 -1.171497 11 6 0 -0.188145 -1.726674 -0.089365 12 6 0 0.936048 -2.620345 -0.587034 13 1 0 0.621304 -3.159647 -1.483250 14 6 0 2.006052 -1.610682 -0.980825 15 1 0 2.743942 -1.996501 -1.673095 16 6 0 1.159244 -0.510726 -1.606749 17 1 0 0.988183 -0.821739 -2.639900 18 6 0 1.576169 0.947210 -1.609147 19 1 0 1.110340 1.435878 -2.463207 20 1 0 2.653426 1.056522 -1.714454 21 6 0 1.117405 1.680091 -0.337074 22 1 0 1.800119 1.492417 0.483927 23 8 0 -0.100855 -0.560342 -0.925309 24 1 0 0.020861 -1.429549 0.946127 25 1 0 -0.360246 0.590381 0.901127 26 8 0 -2.798803 -0.299227 -0.613179 27 6 0 -3.989338 -1.947039 0.663815 28 1 0 -3.918794 -2.674821 1.471003 29 1 0 -4.699997 -1.178923 0.966705 30 1 0 -4.375393 -2.438426 -0.230395 31 6 0 -3.987704 1.752465 -0.837628 32 1 0 -4.909337 1.260497 -0.531788 33 1 0 -4.029507 2.795646 -0.530754 34 1 0 -3.919420 1.714130 -1.923824 35 8 0 -1.530095 -3.455535 0.678712 36 1 0 -2.287402 -4.012578 0.502625 37 17 0 1.225163 3.444866 -0.666326 38 1 0 1.265927 -3.340109 0.154010 39 35 0 3.046943 -1.040369 0.584668 40 8 0 -0.484379 2.601221 1.679740 41 6 0 -0.022438 2.065888 2.925452 42 1 0 1.033287 1.790156 2.870159 43 1 0 -0.172202 2.799445 3.714981 44 1 0 -0.625156 1.183219 3.136260 45 1 0 0.013375 3.399795 1.461503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2810708 0.2259880 0.1551982 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2531.5570953581 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2531.5101013699 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.18D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.76D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001053 -0.000675 0.005408 Ang= 0.64 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23402547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1964 261. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2156 508. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72663685 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010740 0.000033372 -0.000088673 2 6 0.000160190 -0.000043106 -0.000046885 3 1 -0.000039050 0.000008461 0.000079425 4 1 0.000078827 -0.000056714 0.000047283 5 6 0.000322540 -0.000469746 -0.000007963 6 1 -0.000090756 0.000110322 0.000543769 7 6 -0.000072978 0.000114286 -0.000268932 8 1 0.000086521 0.000016649 0.000014121 9 6 0.000168926 -0.000194065 -0.000078796 10 1 0.000015279 0.000043734 0.000160693 11 6 -0.000019203 -0.000199611 0.000120860 12 6 -0.000027770 -0.000151663 0.000003679 13 1 0.000047167 0.000045944 0.000170142 14 6 -0.000018981 -0.000069121 0.000034727 15 1 0.000020835 -0.000044682 -0.000001984 16 6 -0.000033291 0.000014170 -0.000050265 17 1 -0.000020344 -0.000041005 -0.000040441 18 6 0.000051653 0.000024327 -0.000045070 19 1 -0.000002122 -0.000008462 -0.000047235 20 1 -0.000002803 -0.000041718 -0.000055401 21 6 0.000043221 -0.000081412 0.000073274 22 1 -0.000096074 0.000059766 -0.000164979 23 8 -0.000073832 0.000122263 0.000046641 24 1 -0.000076922 -0.000021964 -0.000106738 25 1 -0.000018698 0.000067463 0.000006197 26 8 0.000138716 -0.000360798 0.000299604 27 6 -0.000104029 0.000213795 -0.000019938 28 1 -0.000050331 -0.000107244 0.000059004 29 1 -0.000091626 0.000018583 -0.000025638 30 1 -0.000133256 -0.000226664 -0.000279027 31 6 -0.000389882 -0.000510246 0.000577642 32 1 0.000028820 -0.000002896 0.000212466 33 1 -0.000232113 0.001090676 0.000292724 34 1 0.000168203 -0.000081171 -0.001224409 35 8 0.000616951 0.000679542 -0.000098937 36 1 -0.000465425 -0.000315023 -0.000178835 37 17 -0.000037818 -0.000060280 -0.000088153 38 1 -0.000068060 0.000093022 -0.000031499 39 35 0.000045912 0.000038851 0.000031370 40 8 0.002313416 0.001503851 -0.000424681 41 6 0.000196332 -0.001084763 -0.000324078 42 1 -0.001333704 0.000264005 0.000069626 43 1 0.000060110 0.000000672 -0.000188145 44 1 0.000976288 0.001509559 -0.000287894 45 1 -0.002051582 -0.001900963 0.001331350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313416 RMS 0.000474626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.05302 -0.00019 0.00055 0.00074 0.00090 Eigenvalues --- 0.00095 0.00111 0.00182 0.00196 0.00241 Eigenvalues --- 0.00277 0.00319 0.00375 0.00473 0.00510 Eigenvalues --- 0.00591 0.00746 0.00899 0.00949 0.01208 Eigenvalues --- 0.01245 0.01490 0.01736 0.01850 0.02108 Eigenvalues --- 0.02331 0.02413 0.02502 0.02624 0.03130 Eigenvalues --- 0.03184 0.03262 0.03971 0.04058 0.04218 Eigenvalues --- 0.04585 0.04882 0.04905 0.04989 0.05099 Eigenvalues --- 0.05352 0.05566 0.05601 0.05743 0.05907 Eigenvalues --- 0.06129 0.06143 0.06302 0.06425 0.06478 Eigenvalues --- 0.06798 0.07063 0.07359 0.07929 0.08248 Eigenvalues --- 0.09033 0.09280 0.09586 0.09890 0.10074 Eigenvalues --- 0.10518 0.10782 0.11223 0.11306 0.11766 Eigenvalues --- 0.12740 0.12997 0.13388 0.13423 0.14080 Eigenvalues --- 0.14819 0.14878 0.15821 0.16205 0.17480 Eigenvalues --- 0.18127 0.18511 0.19101 0.19212 0.19545 Eigenvalues --- 0.20944 0.23579 0.24120 0.25371 0.27644 Eigenvalues --- 0.29741 0.30864 0.32325 0.34528 0.35546 Eigenvalues --- 0.38162 0.40595 0.44399 0.49064 0.49747 Eigenvalues --- 0.51485 0.53022 0.57162 0.58519 0.61177 Eigenvalues --- 0.63572 0.65962 0.67479 0.68385 0.72856 Eigenvalues --- 0.73200 0.73528 0.75720 0.76753 0.78981 Eigenvalues --- 0.80926 0.81006 0.82001 0.83653 0.83971 Eigenvalues --- 0.84170 0.84882 0.85345 0.86144 0.87386 Eigenvalues --- 0.87754 0.89091 0.91060 0.92016 0.92996 Eigenvalues --- 0.95576 0.98906 1.17855 1.20094 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54456 0.45285 -0.26674 -0.21378 -0.21127 Z43 Z45 X4 Z23 Z3 1 -0.19688 -0.16044 -0.15030 -0.13598 0.13260 RFO step: Lambda0=1.213050521D-07 Lambda=-7.67322485D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 TrRot= -0.000095 0.000909 -0.000399 -1.344540 -0.000860 1.344566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.56123 0.00001 0.00000 0.01248 0.01228 -0.54895 Y1 2.42572 0.00003 0.00000 0.00655 0.00758 2.43330 Z1 0.16435 -0.00009 0.00000 -0.00488 -0.00743 0.15692 X2 -2.86052 0.00016 0.00000 0.00257 0.00262 -2.85790 Y2 3.24937 -0.00004 0.00000 0.00224 0.00206 3.25143 Z2 -1.21125 -0.00005 0.00000 0.00915 0.00548 -1.20577 X3 -2.54494 -0.00004 0.00000 -0.00981 -0.00937 -2.55430 Y3 2.95222 0.00001 0.00000 0.00266 0.00080 2.95302 Z3 -3.22982 0.00008 0.00000 0.00722 0.00386 -3.22596 X4 -3.04472 0.00008 0.00000 0.00168 0.00163 -3.04309 Y4 5.28707 -0.00006 0.00000 0.00189 0.00191 5.28898 Z4 -0.97077 0.00005 0.00000 0.00972 0.00430 -0.96647 X5 -5.30811 0.00032 0.00000 0.01023 0.01015 -5.29795 Y5 1.94201 -0.00047 0.00000 -0.00229 -0.00184 1.94017 Z5 -0.40004 -0.00001 0.00000 0.02514 0.02209 -0.37795 X6 -5.46903 -0.00009 0.00000 0.03218 0.03170 -5.43732 Y6 2.04847 0.00011 0.00000 -0.01921 -0.01703 2.03144 Z6 1.65764 0.00054 0.00000 0.02827 0.02512 1.68276 X7 -4.97309 -0.00007 0.00000 -0.01619 -0.01635 -4.98944 Y7 -2.51427 0.00011 0.00000 -0.01649 -0.01514 -2.52940 Z7 0.70272 -0.00027 0.00000 -0.01481 -0.01405 0.68867 X8 -4.26918 0.00009 0.00000 -0.03661 -0.03714 -4.30632 Y8 -1.67095 0.00002 0.00000 -0.03614 -0.03328 -1.70423 Z8 2.45901 0.00001 0.00000 0.00365 0.00385 2.46286 X9 -2.96480 0.00017 0.00000 -0.00424 -0.00417 -2.96897 Y9 -4.38199 -0.00019 0.00000 -0.00437 -0.00377 -4.38576 Z9 -0.26825 -0.00008 0.00000 -0.01244 -0.00973 -0.27799 X10 -3.42344 0.00002 0.00000 0.00913 0.00959 -3.41385 Y10 -4.87832 0.00004 0.00000 0.00393 0.00287 -4.87545 Z10 -2.22535 0.00016 0.00000 -0.01781 -0.01478 -2.24014 X11 -0.31866 -0.00002 0.00000 -0.00763 -0.00761 -0.32627 Y11 -3.26162 -0.00020 0.00000 0.00187 0.00263 -3.25899 Z11 -0.17270 0.00012 0.00000 0.00666 0.00893 -0.16377 X12 1.82734 -0.00003 0.00000 0.00055 0.00080 1.82813 Y12 -4.92362 -0.00015 0.00000 0.00049 0.00054 -4.92308 Z12 -1.11189 0.00000 0.00000 0.02658 0.03066 -1.08123 X13 1.24766 0.00005 0.00000 0.01050 0.01110 1.25876 Y13 -5.94729 0.00005 0.00000 -0.01148 -0.01286 -5.96015 Z13 -2.80799 0.00017 0.00000 0.03046 0.03530 -2.77269 X14 3.82776 -0.00002 0.00000 0.00081 0.00115 3.82891 Y14 -2.99060 -0.00007 0.00000 -0.00113 -0.00165 -2.99225 Z14 -1.84978 0.00003 0.00000 0.02390 0.02675 -1.82303 X15 5.23301 0.00002 0.00000 0.00716 0.00776 5.24077 Y15 -3.70113 -0.00004 0.00000 -0.00677 -0.00833 -3.70946 Z15 -3.15660 0.00000 0.00000 0.03372 0.03744 -3.11916 X16 2.20492 -0.00003 0.00000 0.00253 0.00304 2.20796 Y16 -0.92947 0.00001 0.00000 -0.01018 -0.01175 -0.94121 Z16 -3.03240 -0.00005 0.00000 0.00596 0.00678 -3.02562 X17 1.89205 -0.00002 0.00000 0.00699 0.00789 1.89995 Y17 -1.51815 -0.00004 0.00000 -0.02480 -0.02801 -1.54616 Z17 -4.98617 -0.00004 0.00000 0.00942 0.01068 -4.97550 X18 2.95993 0.00005 0.00000 0.00082 0.00126 2.96119 Y18 1.83483 0.00002 0.00000 -0.00983 -0.01140 1.82343 Z18 -3.03160 -0.00005 0.00000 -0.01352 -0.01487 -3.04647 X19 2.07148 0.00000 0.00000 -0.00433 -0.00359 2.06789 Y19 2.75008 -0.00001 0.00000 -0.02182 -0.02476 2.72531 Z19 -4.64574 -0.00005 0.00000 -0.01761 -0.01990 -4.66563 X20 4.99338 0.00000 0.00000 0.00013 0.00061 4.99399 Y20 2.06591 -0.00004 0.00000 -0.01015 -0.01183 2.05409 Z20 -3.22675 -0.00006 0.00000 -0.02105 -0.02221 -3.24896 X21 2.07241 0.00004 0.00000 0.00627 0.00622 2.07863 Y21 3.20584 -0.00008 0.00000 0.00773 0.00815 3.21399 Z21 -0.62725 0.00007 0.00000 -0.02100 -0.02369 -0.65094 X22 3.36401 -0.00010 0.00000 0.01226 0.01191 3.37592 Y22 2.86431 0.00006 0.00000 0.02407 0.02582 2.89014 Z22 0.92595 -0.00016 0.00000 -0.02264 -0.02480 0.90114 X23 -0.17725 -0.00007 0.00000 0.00059 0.00086 -0.17639 Y23 -1.05346 0.00012 0.00000 -0.00151 -0.00207 -1.05553 Z23 -1.74895 0.00005 0.00000 0.00234 0.00279 -1.74616 X24 0.06621 -0.00008 0.00000 -0.02283 -0.02320 0.04301 Y24 -2.69832 -0.00002 0.00000 0.00744 0.00986 -2.68847 Z24 1.78558 -0.00011 0.00000 0.00797 0.00984 1.79542 X25 -0.69925 -0.00002 0.00000 0.01995 0.01950 -0.67975 Y25 1.11006 0.00007 0.00000 0.00889 0.01121 1.12127 Z25 1.70478 0.00001 0.00000 -0.00206 -0.00353 1.70125 X26 -5.28216 0.00014 0.00000 0.00479 0.00494 -5.27722 Y26 -0.62164 -0.00036 0.00000 0.00421 0.00400 -0.61764 Z26 -1.16728 0.00030 0.00000 0.00326 0.00236 -1.16492 X27 -7.49885 -0.00010 0.00000 -0.02264 -0.02286 -7.52172 Y27 -3.76564 0.00021 0.00000 -0.02709 -0.02539 -3.79103 Z27 1.23749 -0.00002 0.00000 -0.06360 -0.06228 1.17521 X28 -7.35180 -0.00005 0.00000 -0.04451 -0.04499 -7.39678 Y28 -5.14149 -0.00011 0.00000 -0.04006 -0.03710 -5.17858 Z28 2.76110 0.00006 0.00000 -0.07269 -0.07018 2.69092 X29 -8.85998 -0.00009 0.00000 -0.03560 -0.03597 -8.89595 Y29 -2.33104 0.00002 0.00000 -0.03550 -0.03337 -2.36442 Z29 1.80962 -0.00003 0.00000 -0.07300 -0.07313 1.73649 X30 -8.21436 -0.00013 0.00000 0.00623 0.00636 -8.20800 Y30 -4.70038 -0.00023 0.00000 -0.01497 -0.01472 -4.71511 Z30 -0.45492 -0.00028 0.00000 -0.08348 -0.08151 -0.53644 X31 -7.57415 -0.00039 0.00000 -0.00324 -0.00312 -7.57727 Y31 3.22908 -0.00051 0.00000 0.00768 0.00710 3.23618 Z31 -1.58976 0.00058 0.00000 0.05937 0.05480 -1.53496 X32 -9.30558 0.00003 0.00000 0.00293 0.00296 -9.30262 Y32 2.27788 0.00000 0.00000 0.00517 0.00504 2.28292 Z32 -1.01618 0.00021 0.00000 0.07448 0.07037 -0.94580 X33 -7.67762 -0.00023 0.00000 0.00393 0.00387 -7.67374 Y33 5.19848 0.00109 0.00000 0.00509 0.00501 5.20349 Z33 -1.00715 0.00029 0.00000 0.07244 0.06620 -0.94096 X34 -7.44072 0.00017 0.00000 -0.02731 -0.02679 -7.46751 Y34 3.16118 -0.00008 0.00000 0.01920 0.01690 3.17808 Z34 -3.64225 -0.00122 0.00000 0.05639 0.05189 -3.59036 X35 -2.81798 0.00062 0.00000 -0.00812 -0.00829 -2.82627 Y35 -6.56077 0.00068 0.00000 -0.01148 -0.00959 -6.57037 Z35 1.26963 -0.00010 0.00000 -0.02238 -0.01782 1.25181 X36 -4.23587 -0.00047 0.00000 -0.01100 -0.01107 -4.24694 Y36 -7.62992 -0.00032 0.00000 -0.00661 -0.00505 -7.63497 Z36 0.93287 -0.00018 0.00000 -0.02731 -0.02212 0.91075 X37 2.23738 -0.00004 0.00000 -0.00641 -0.00643 2.23094 Y37 6.54387 -0.00006 0.00000 0.00265 0.00253 6.54640 Z37 -1.24429 -0.00009 0.00000 -0.04813 -0.05358 -1.29787 X38 2.46446 -0.00007 0.00000 -0.00390 -0.00389 2.46057 Y38 -6.27829 0.00009 0.00000 0.01031 0.01156 -6.26674 Z38 0.28761 -0.00003 0.00000 0.03806 0.04339 0.33100 X39 5.77668 0.00005 0.00000 -0.01319 -0.01346 5.76322 Y39 -1.89383 0.00004 0.00000 0.01800 0.02002 -1.87381 Z39 1.11354 0.00003 0.00000 0.02612 0.02841 1.14195 X40 -0.98161 0.00231 0.00000 0.02901 0.02818 -0.95343 Y40 4.90479 0.00150 0.00000 -0.00166 0.00188 4.90666 Z40 3.18120 -0.00042 0.00000 -0.00592 -0.01061 3.17059 X41 -0.10074 0.00020 0.00000 0.04018 0.03891 -0.06183 Y41 3.90019 -0.00108 0.00000 0.01809 0.02364 3.92382 Z41 5.53531 -0.00032 0.00000 -0.00400 -0.00769 5.52762 X42 1.90054 -0.00133 0.00000 0.04141 0.04017 1.94071 Y42 3.40308 0.00026 0.00000 0.02964 0.03514 3.43822 Z42 5.43355 0.00007 0.00000 -0.00697 -0.00987 5.42368 X43 -0.40281 0.00006 0.00000 0.03617 0.03458 -0.36823 Y43 5.28076 0.00000 0.00000 0.02398 0.03076 5.31152 Z43 7.02880 -0.00019 0.00000 -0.01059 -0.01551 7.01329 X44 -1.22045 0.00098 0.00000 0.05096 0.04966 -1.17078 Y44 2.21816 0.00151 0.00000 0.01538 0.02123 2.23939 Z44 5.92930 -0.00029 0.00000 0.00737 0.00487 5.93417 X45 -0.05832 -0.00205 0.00000 -0.07063 -0.07143 -0.12976 Y45 6.42557 -0.00190 0.00000 0.04745 0.05071 6.47627 Z45 2.77260 0.00133 0.00000 0.02899 0.02315 2.79575 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.081514 0.001800 NO RMS Displacement 0.025705 0.001200 NO Predicted change in Energy=-2.362521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290491 1.287646 0.083039 2 6 0 -1.512336 1.720581 -0.638066 3 1 0 -1.351678 1.562673 -1.707106 4 1 0 -1.610334 2.798805 -0.511434 5 6 0 -2.803555 1.026695 -0.200001 6 1 0 -2.877308 1.074990 0.890479 7 6 0 -2.640296 -1.338502 0.364428 8 1 0 -2.278805 -0.901841 1.303289 9 6 0 -1.571112 -2.320845 -0.147105 10 1 0 -1.806532 -2.579975 -1.185430 11 6 0 -0.172656 -1.724582 -0.086665 12 6 0 0.967407 -2.605181 -0.572163 13 1 0 0.666108 -3.153976 -1.467245 14 6 0 2.026170 -1.583429 -0.964708 15 1 0 2.773298 -1.962962 -1.650587 16 6 0 1.168404 -0.498069 -1.601090 17 1 0 1.005408 -0.818193 -2.632919 18 6 0 1.566993 0.964918 -1.612122 19 1 0 1.094281 1.442174 -2.468947 20 1 0 2.642707 1.086975 -1.719278 21 6 0 1.099962 1.700771 -0.344463 22 1 0 1.786459 1.529394 0.476865 23 8 0 -0.093343 -0.558563 -0.924028 24 1 0 0.022761 -1.422676 0.950096 25 1 0 -0.359707 0.593351 0.900264 26 8 0 -2.792586 -0.326839 -0.616448 27 6 0 -3.980320 -2.006127 0.621896 28 1 0 -3.914210 -2.740389 1.423975 29 1 0 -4.707532 -1.251195 0.918910 30 1 0 -4.343488 -2.495127 -0.283871 31 6 0 -4.009718 1.712514 -0.812264 32 1 0 -4.922732 1.208070 -0.500498 33 1 0 -4.060771 2.753570 -0.497933 34 1 0 -3.951636 1.681768 -1.899938 35 8 0 -1.495598 -3.476889 0.662430 36 1 0 -2.247385 -4.040252 0.481946 37 17 0 1.180564 3.464205 -0.686805 38 1 0 1.302079 -3.316214 0.175155 39 35 0 3.049767 -0.991579 0.604293 40 8 0 -0.504534 2.596495 1.677805 41 6 0 -0.032718 2.076399 2.925091 42 1 0 1.026979 1.819428 2.870087 43 1 0 -0.194859 2.810737 3.711275 44 1 0 -0.619551 1.185036 3.140229 45 1 0 -0.068664 3.427096 1.479446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483352 0.000000 3 H 2.099137 1.092516 0.000000 4 H 2.092603 1.090049 1.739125 0.000000 5 C 2.542380 1.529910 2.160228 2.158968 0.000000 6 H 2.718236 2.148578 3.051693 2.557758 1.094038 7 C 3.535168 3.411052 3.790594 4.352616 2.437086 8 H 3.199415 3.351631 3.999484 4.175507 2.500898 9 C 3.835904 4.071563 4.190879 5.132747 3.567595 10 H 4.343487 4.345220 4.200068 5.424393 3.869521 11 C 3.019305 3.737370 3.849931 4.765331 3.808411 12 C 4.143150 4.986550 4.902780 5.987612 5.248731 13 H 4.800673 5.403190 5.135735 6.444483 5.578752 14 C 3.835070 4.852237 4.675358 5.712582 5.542903 15 H 4.791525 5.741110 5.426667 6.571782 6.491805 16 C 2.855423 3.610566 3.257101 4.447258 4.479331 17 H 3.672920 4.094368 3.475846 4.942214 4.881690 18 C 2.535344 3.316938 2.980767 3.830152 4.593429 19 H 2.907594 3.197512 2.564690 3.603782 4.529223 20 H 3.448516 4.339914 4.022629 4.741055 5.654520 21 C 1.512214 2.628820 2.808274 2.929037 3.963923 22 H 2.127737 3.487359 3.823446 3.758503 4.666806 23 O 2.112235 2.699965 2.587713 3.707211 3.222189 24 H 2.862823 3.841724 4.226359 4.756466 3.912825 25 H 1.074566 2.228377 2.953298 2.901894 2.714915 26 O 3.058811 2.414837 2.614577 3.343412 1.416193 27 C 4.975354 4.644008 5.007030 5.476189 3.355339 28 H 5.581622 5.470033 5.906486 6.303675 4.249914 29 H 5.162813 4.633024 5.106425 5.295378 3.172676 30 H 5.556148 5.090489 5.238537 5.962184 3.844692 31 C 3.848991 2.503463 2.808625 2.650956 1.516590 32 H 4.669530 3.451434 3.786037 3.674581 2.148048 33 H 4.086744 2.753402 3.196798 2.450892 2.156723 34 H 4.182285 2.746636 2.609818 2.942347 2.153368 35 O 4.948613 5.357730 5.570692 6.385567 4.768313 36 H 5.689908 5.914551 6.081695 6.940125 5.142793 37 Cl 2.737531 3.208475 3.327024 2.874478 4.695917 38 H 4.872400 5.826797 5.864203 6.807864 5.988140 39 Br 4.077241 5.450876 5.589229 6.109697 6.243532 40 O 2.074169 2.673228 3.639239 2.460994 3.357964 41 C 2.960715 3.874528 4.843637 3.849734 4.306462 42 H 3.128283 4.331862 5.164748 4.398782 4.972610 43 H 3.936121 4.673431 5.679327 4.453649 5.028537 44 H 3.076560 3.919106 4.916836 4.113459 3.994006 45 H 2.564450 3.079000 3.908492 2.595207 4.007754 6 7 8 9 10 6 H 0.000000 7 C 2.481501 0.000000 8 H 2.106295 1.096727 0.000000 9 C 3.783440 1.539421 2.148964 0.000000 10 H 4.337594 2.153712 3.038568 1.095759 0.000000 11 C 4.013422 2.538068 2.654193 1.521467 2.146749 12 C 5.519494 3.936648 4.117837 2.589518 2.841033 13 H 5.999901 4.193242 4.628227 2.728009 2.553986 14 C 5.878181 4.858240 4.913368 3.762007 3.966286 15 H 6.900399 5.810097 5.947697 4.611121 4.644557 16 C 5.005019 4.367583 4.525671 3.597434 3.654771 17 H 5.574402 4.748259 5.127064 3.882742 3.620235 18 C 5.101660 5.187848 5.174415 4.773910 4.912128 19 H 5.214795 5.450434 5.576906 5.162904 5.122481 20 H 6.105861 6.175345 6.108402 5.642804 5.790271 21 C 4.211337 4.871266 4.572170 4.831871 5.242110 22 H 4.704071 5.275758 4.808352 5.146549 5.706113 23 O 3.702889 2.958950 3.139271 2.427560 2.662602 24 H 3.827831 2.727996 2.386047 2.133305 3.040744 25 H 2.563277 3.036489 2.465962 3.325210 4.063671 26 O 2.059886 1.417311 2.068813 2.385024 2.524414 27 C 3.283604 1.519105 2.139836 2.548469 2.884629 28 H 3.989598 2.170434 2.463609 2.852090 3.358129 29 H 2.960011 2.142087 2.483648 3.481044 3.822264 30 H 4.034168 2.158457 3.052958 2.781213 2.693725 31 C 2.141990 3.545225 3.782390 4.759960 4.839292 32 H 2.477153 3.527413 3.833500 4.879702 4.952689 33 H 2.479093 4.416613 4.447677 5.663141 5.831033 34 H 3.051030 3.996122 4.442303 4.975965 4.824360 35 O 4.762429 2.443735 2.766765 1.413325 2.077432 36 H 5.170048 2.732698 3.244258 1.951771 2.259846 37 Cl 4.966136 6.226561 5.915240 6.428826 6.760435 38 H 6.104231 4.414689 4.463699 3.057750 3.472276 39 Br 6.283536 5.705672 5.374972 4.866628 5.413847 40 O 2.926588 4.665902 3.940388 5.352394 6.057157 41 C 3.637879 5.001800 4.067562 5.580394 6.459459 42 H 4.440326 5.449748 4.559426 5.744161 6.620479 43 H 4.262071 5.864958 4.891264 6.566148 7.458886 44 H 3.189193 4.261071 3.237673 4.899309 5.856240 45 H 3.710494 5.528786 4.863687 6.159695 6.797547 11 12 13 14 15 11 C 0.000000 12 C 1.520167 0.000000 13 H 2.157010 1.092304 0.000000 14 C 2.371860 1.522842 2.137505 0.000000 15 H 3.343848 2.199246 2.427422 1.082901 0.000000 16 C 2.365642 2.353511 2.706300 1.522746 2.173487 17 H 2.948353 2.727908 2.632451 2.100112 2.323985 18 C 3.547789 3.766513 4.218752 2.669094 3.166880 19 H 4.160377 4.471573 4.723487 3.505057 3.883782 20 H 4.300761 4.213611 4.685737 2.842632 3.053505 21 C 3.663203 4.314005 5.001743 3.468218 4.234259 22 H 3.839799 4.343502 5.193140 3.438788 4.206715 23 O 1.437730 2.331875 2.758264 2.354643 3.273813 24 H 1.097364 2.146613 3.042176 2.775962 3.823730 25 H 2.526229 3.762962 4.549710 3.729464 4.780930 26 O 3.016354 4.396630 4.547431 4.992066 5.892827 27 C 3.883250 5.124905 5.222199 6.226871 7.125826 28 H 4.160904 5.275702 5.432267 6.506341 7.401357 29 H 4.669087 6.021753 6.179831 7.000081 7.941771 30 H 4.245994 5.319852 5.189461 6.470493 7.266343 31 C 5.202227 6.593323 6.780493 6.878839 7.760233 32 H 5.597761 7.017105 7.155221 7.503014 8.402799 33 H 5.944781 7.348761 7.627716 7.488544 8.383244 34 H 5.401099 6.658671 6.700388 6.875343 7.653167 35 O 2.319892 2.889722 3.051682 4.316899 5.085813 36 H 3.160719 3.674978 3.615698 5.137320 5.836959 37 Cl 5.395821 6.074210 6.683867 5.125514 5.737579 38 H 2.185563 1.084463 1.768688 2.196848 2.707233 39 Br 3.376200 2.885131 3.827409 1.964637 2.470729 40 O 4.679231 5.855459 6.658052 5.555098 6.527712 41 C 4.851568 5.928594 6.865697 5.723976 6.717662 42 H 4.768806 5.606228 6.608890 5.223358 6.147568 43 H 5.915570 7.002205 7.945825 6.790176 7.768380 44 H 4.367887 5.537692 6.458232 5.613800 6.661323 45 H 5.385472 6.455301 7.247992 5.955467 6.850298 16 17 18 19 20 16 C 0.000000 17 H 1.092574 0.000000 18 C 1.516352 2.129997 0.000000 19 H 2.126784 2.268049 1.088751 0.000000 20 H 2.167926 2.673042 1.087906 1.756642 0.000000 21 C 2.533514 3.404578 1.538362 2.140172 2.155672 22 H 2.968248 3.973911 2.175010 3.027297 2.398320 23 O 1.433206 2.048163 2.356095 2.792879 3.290318 24 H 2.945496 3.764172 3.827560 4.587523 4.504223 25 H 3.127794 4.042200 3.187839 3.766452 4.014991 26 O 4.085130 4.328088 4.654668 4.654986 5.723418 27 C 5.807346 6.071449 6.677621 6.869910 7.675472 28 H 6.325503 6.660020 7.279475 7.598266 8.217171 29 H 6.437719 6.740969 7.119476 7.238290 8.151876 30 H 6.008682 6.077896 6.976385 7.060186 7.981151 31 C 5.685232 5.905146 5.683166 5.372940 6.743050 32 H 6.420604 6.617840 6.588730 6.335144 7.663939 33 H 6.255747 6.556052 6.009361 5.672672 7.014687 34 H 5.572773 5.599942 5.572430 5.083547 6.623577 35 O 4.592799 4.917623 5.855143 6.380453 6.605071 36 H 5.343568 5.537572 6.632218 7.066222 7.419356 37 Cl 4.066409 4.707120 2.692950 2.696681 2.975749 38 H 3.333896 3.770067 4.646787 5.447634 4.977373 39 Br 2.940543 3.832624 3.307415 4.380854 3.144053 40 O 4.808971 5.702838 4.216265 4.591755 4.870723 41 C 5.343865 6.351995 4.937688 5.546892 5.450414 42 H 5.038077 6.102506 4.594779 5.352768 4.920298 43 H 6.405303 7.406658 5.903366 6.459876 6.365064 44 H 5.339451 6.323184 5.235864 5.870792 5.853781 45 H 5.140716 6.007300 4.277322 4.569700 4.802034 21 22 23 24 25 21 C 0.000000 22 H 1.084080 0.000000 23 O 2.620012 3.139383 0.000000 24 H 3.548544 3.471209 2.067005 0.000000 25 H 2.215030 2.379384 2.173913 2.052591 0.000000 26 O 4.397398 5.060493 2.726576 3.403101 3.010991 27 C 6.362720 6.765847 4.426501 4.058668 4.465828 28 H 6.927712 7.185102 4.987234 4.178596 4.901284 29 H 6.636053 7.078064 5.016662 4.733502 4.722953 30 H 6.873164 7.372363 4.714214 4.662290 5.177971 31 C 5.131062 5.940627 4.528606 5.403352 4.184239 32 H 6.044828 6.787617 5.159784 5.786445 4.812610 33 H 5.269260 6.053011 5.185775 6.017728 4.507702 34 H 5.285688 6.212740 4.567045 5.792762 4.682706 35 O 5.878684 5.989090 3.605523 2.570595 4.232455 36 H 6.696792 6.876982 4.328835 3.496345 5.020816 37 Cl 1.798164 2.337676 4.226320 5.282193 3.623951 38 H 5.047870 4.879095 3.280251 2.413022 4.309526 39 Br 3.456968 2.822674 3.521705 3.077042 3.771487 40 O 2.732452 2.798144 4.110110 4.118414 2.153632 41 C 3.480523 3.098778 4.665020 4.018358 2.531062 42 H 3.217566 2.527536 4.615763 3.899494 2.703029 43 H 4.399727 4.003607 5.731363 5.058978 3.584098 44 H 3.919922 3.605686 4.453674 3.465459 2.331320 45 H 2.769933 2.836886 4.654329 4.879432 2.906934 26 27 28 29 30 26 O 0.000000 27 C 2.400878 0.000000 28 H 3.353593 1.089422 0.000000 29 H 2.622742 1.089484 1.761291 0.000000 30 H 2.686517 1.091524 1.777968 1.768213 0.000000 31 C 2.383006 3.985721 4.983797 3.502497 4.253804 32 H 2.628101 3.532559 4.506777 2.847634 3.754481 33 H 3.333356 4.890318 5.822267 4.296963 5.260663 34 H 2.650518 4.467778 5.532203 4.137579 4.495740 35 O 3.638753 2.887669 2.640467 3.916122 3.157502 36 H 3.910645 2.675876 2.314166 3.744608 2.714320 37 Cl 5.492076 7.633608 8.301150 7.712522 8.135795 38 H 5.131206 5.460737 5.394515 6.397881 5.723400 39 Br 6.005429 7.102939 7.226837 7.768015 7.596690 40 O 4.364019 5.863460 6.338189 5.748550 6.671608 41 C 5.092634 6.128237 6.365592 6.078776 7.055425 42 H 5.599238 6.690462 6.877391 6.791202 7.576592 43 H 5.943212 6.861207 7.062599 6.682874 7.830997 44 H 4.595701 5.274494 5.404559 5.251767 6.255858 45 H 5.089651 6.749545 7.268367 6.612087 7.513730 31 32 33 34 35 31 C 0.000000 32 H 1.088695 0.000000 33 H 1.088672 1.769619 0.000000 34 H 1.089657 1.768007 1.768131 0.000000 35 O 5.951927 5.920009 6.837045 6.261757 0.000000 36 H 6.154276 5.972233 7.099616 6.428013 0.956627 37 Cl 5.479342 6.509615 5.292662 5.566709 7.560494 38 H 7.380941 7.724890 8.127452 7.542370 2.844336 39 Br 7.691234 8.343846 8.111769 7.901746 5.180780 40 O 4.389553 5.117929 4.171969 5.051680 6.236922 41 C 5.469621 6.033315 5.329246 6.228527 6.172411 42 H 6.240148 6.865396 6.172632 6.896281 6.268024 43 H 6.018442 6.531490 5.715416 6.846434 7.107856 44 H 5.233896 5.636736 5.247716 6.062410 5.351681 45 H 4.870690 5.692647 4.505616 5.435427 7.097089 36 37 38 39 40 36 H 0.000000 37 Cl 8.332688 0.000000 38 H 3.635525 6.836068 0.000000 39 Br 6.113034 5.001486 2.939813 0.000000 40 O 6.965200 3.030488 6.362542 5.163309 0.000000 41 C 6.948893 4.055102 6.198717 4.929534 1.431375 42 H 7.124642 3.921780 5.806303 4.138508 2.090670 43 H 7.847132 4.654237 7.230802 5.885452 2.068043 44 H 6.084401 4.804291 5.722375 4.963116 2.035714 45 H 7.842392 2.500918 7.003738 5.478612 0.958763 41 42 43 44 45 41 C 0.000000 42 H 1.091795 0.000000 43 H 1.087947 1.784147 0.000000 44 H 1.088662 1.785075 1.774644 0.000000 45 H 1.978779 2.391425 2.318812 2.844031 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255195 1.290300 0.083725 2 6 0 -1.468564 1.754669 -0.632118 3 1 0 -1.316504 1.593079 -1.701864 4 1 0 -1.538359 2.835005 -0.504804 5 6 0 -2.775290 1.093949 -0.188789 6 1 0 -2.843195 1.143727 0.902004 7 6 0 -2.670337 -1.274858 0.374354 8 1 0 -2.293828 -0.847942 1.311793 9 6 0 -1.628846 -2.284098 -0.141926 10 1 0 -1.875195 -2.536737 -1.179314 11 6 0 -0.215324 -1.723897 -0.087230 12 6 0 0.899741 -2.633253 -0.577748 13 1 0 0.580713 -3.173824 -1.471690 14 6 0 1.982686 -1.638833 -0.974495 15 1 0 2.716948 -2.037145 -1.663611 16 6 0 1.150352 -0.531616 -1.606985 17 1 0 0.974866 -0.847088 -2.638198 18 6 0 1.586260 0.920677 -1.619329 19 1 0 1.122337 1.410200 -2.474035 20 1 0 2.664288 1.015162 -1.730987 21 6 0 1.143580 1.667805 -0.349529 22 1 0 1.828907 1.478594 0.468856 23 8 0 -0.109672 -0.559994 -0.924627 24 1 0 -0.007874 -1.427470 0.948774 25 1 0 -0.338747 0.597715 0.901060 26 8 0 -2.800771 -0.259272 -0.605618 27 6 0 -4.025940 -1.908010 0.637299 28 1 0 -3.975299 -2.644012 1.438909 29 1 0 -4.732306 -1.134794 0.937565 30 1 0 -4.405328 -2.387216 -0.267052 31 6 0 -3.966043 1.810678 -0.795792 32 1 0 -4.890368 1.329689 -0.480308 33 1 0 -3.989072 2.852587 -0.480988 34 1 0 -3.913343 1.778842 -1.883709 35 8 0 -1.579584 -3.441989 0.666994 36 1 0 -2.346317 -3.985832 0.489539 37 17 0 1.267915 3.428717 -0.691766 38 1 0 1.219218 -3.352898 0.167976 39 35 0 3.027706 -1.073976 0.590327 40 8 0 -0.428910 2.603634 1.679706 41 6 0 0.034662 2.071168 2.924862 42 1 0 1.087183 1.787141 2.865329 43 1 0 -0.105295 2.809139 3.711907 44 1 0 -0.573916 1.195062 3.142248 45 1 0 0.027268 3.422862 1.479720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2807188 0.2262280 0.1551724 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2531.3750026080 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2531.3280425311 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.19D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.77D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000232 -0.000825 0.006740 Ang= 0.78 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23520000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2013 1566. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1949 1561. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72673984 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058047 0.000070581 -0.000070253 2 6 0.000125907 -0.000040205 -0.000036955 3 1 -0.000038802 -0.000006672 0.000061207 4 1 0.000042221 -0.000028322 0.000017135 5 6 0.000190979 -0.000356394 0.000004315 6 1 -0.000054286 0.000105233 0.000292790 7 6 -0.000235553 0.000103918 -0.000138634 8 1 0.000056569 -0.000032575 -0.000231966 9 6 0.000135200 -0.000168198 -0.000038312 10 1 0.000024066 0.000044258 0.000180250 11 6 -0.000020693 -0.000165046 0.000099773 12 6 -0.000037463 -0.000127996 0.000008843 13 1 0.000034417 0.000053774 0.000166994 14 6 -0.000010222 -0.000037305 0.000009579 15 1 -0.000000554 -0.000025593 0.000028051 16 6 0.000022824 0.000038016 -0.000071196 17 1 0.000000458 -0.000017858 0.000009455 18 6 0.000033571 0.000023639 -0.000023963 19 1 0.000034518 -0.000028791 0.000001682 20 1 -0.000007300 -0.000067248 -0.000049310 21 6 0.000018053 0.000002372 0.000107200 22 1 -0.000111948 0.000042071 -0.000163391 23 8 -0.000088106 0.000061667 0.000020764 24 1 -0.000060617 -0.000020514 -0.000143907 25 1 0.000000185 0.000028080 0.000008289 26 8 0.000062901 -0.000315027 0.000377717 27 6 0.000033899 0.000184514 -0.000141043 28 1 0.000016811 -0.000007902 -0.000078339 29 1 0.000011319 -0.000011884 -0.000043598 30 1 -0.000022421 -0.000037279 0.000033470 31 6 -0.000263443 -0.000435094 0.000430218 32 1 0.000078931 0.000019866 0.000141196 33 1 -0.000155982 0.000798668 0.000231033 34 1 0.000139895 -0.000035553 -0.000797886 35 8 0.000452316 0.000533028 -0.000092229 36 1 -0.000308735 -0.000257270 -0.000125579 37 17 -0.000092980 -0.000145533 -0.000039081 38 1 -0.000067897 0.000091517 -0.000056423 39 35 0.000051893 0.000042946 -0.000010684 40 8 -0.002212998 -0.003555468 0.001233821 41 6 0.000259897 -0.000707425 -0.000288821 42 1 -0.000820327 0.000198420 0.000021391 43 1 -0.000001016 -0.000002673 -0.000126203 44 1 0.000757453 0.001028834 -0.000216570 45 1 0.001969011 0.003162422 -0.000500828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555468 RMS 0.000543388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05302 0.00007 0.00056 0.00074 0.00093 Eigenvalues --- 0.00096 0.00127 0.00180 0.00187 0.00241 Eigenvalues --- 0.00276 0.00319 0.00372 0.00477 0.00520 Eigenvalues --- 0.00619 0.00748 0.00900 0.00954 0.01209 Eigenvalues --- 0.01245 0.01500 0.01735 0.01851 0.02111 Eigenvalues --- 0.02331 0.02418 0.02515 0.02624 0.03130 Eigenvalues --- 0.03185 0.03264 0.03971 0.04059 0.04217 Eigenvalues --- 0.04586 0.04882 0.04905 0.04988 0.05099 Eigenvalues --- 0.05352 0.05565 0.05601 0.05743 0.05907 Eigenvalues --- 0.06128 0.06143 0.06301 0.06424 0.06479 Eigenvalues --- 0.06798 0.07063 0.07360 0.07929 0.08248 Eigenvalues --- 0.09035 0.09280 0.09586 0.09890 0.10076 Eigenvalues --- 0.10519 0.10783 0.11225 0.11307 0.11767 Eigenvalues --- 0.12742 0.13001 0.13390 0.13422 0.14080 Eigenvalues --- 0.14819 0.14882 0.15822 0.16207 0.17479 Eigenvalues --- 0.18128 0.18512 0.19103 0.19211 0.19545 Eigenvalues --- 0.20945 0.23581 0.24121 0.25373 0.27644 Eigenvalues --- 0.29740 0.30865 0.32327 0.34529 0.35555 Eigenvalues --- 0.38163 0.40594 0.44400 0.49063 0.49748 Eigenvalues --- 0.51485 0.53022 0.57162 0.58519 0.61176 Eigenvalues --- 0.63569 0.65960 0.67478 0.68386 0.72855 Eigenvalues --- 0.73200 0.73529 0.75718 0.76748 0.78972 Eigenvalues --- 0.80933 0.81006 0.82000 0.83651 0.83974 Eigenvalues --- 0.84171 0.84881 0.85346 0.86149 0.87381 Eigenvalues --- 0.87758 0.89090 0.91060 0.92016 0.92998 Eigenvalues --- 0.95577 0.98905 1.17858 1.20110 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54440 0.45288 -0.26669 -0.21382 -0.21126 Z43 Z45 X4 Z23 Z3 1 -0.19671 -0.16087 -0.15031 -0.13602 0.13240 RFO step: Lambda0=3.258436590D-07 Lambda=-1.98584454D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 TrRot= -0.002375 0.002102 0.001905 -0.970288 -0.001138 0.970485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.54895 0.00006 0.00000 0.00308 0.00013 -0.54882 Y1 2.43330 0.00007 0.00000 0.00378 0.00591 2.43921 Z1 0.15692 -0.00007 0.00000 -0.00520 -0.00594 0.15098 X2 -2.85790 0.00013 0.00000 -0.00243 -0.00467 -2.86258 Y2 3.25143 -0.00004 0.00000 -0.00063 -0.00022 3.25120 Z2 -1.20577 -0.00004 0.00000 0.00259 -0.00040 -1.20617 X3 -2.55430 -0.00004 0.00000 -0.01378 -0.01466 -2.56896 Y3 2.95302 -0.00001 0.00000 -0.00641 -0.00784 2.94519 Z3 -3.22596 0.00006 0.00000 0.00178 -0.00073 -3.22669 X4 -3.04309 0.00004 0.00000 -0.00239 -0.00518 -3.04827 Y4 5.28898 -0.00003 0.00000 -0.00020 0.00039 5.28937 Z4 -0.96647 0.00002 0.00000 -0.00162 -0.00664 -0.97311 X5 -5.29795 0.00019 0.00000 0.00587 0.00335 -5.29460 Y5 1.94017 -0.00036 0.00000 -0.00338 -0.00265 1.93752 Z5 -0.37795 0.00000 0.00000 0.02165 0.01834 -0.35961 X6 -5.43732 -0.00005 0.00000 0.03281 0.02895 -5.40838 Y6 2.03144 0.00011 0.00000 -0.02211 -0.01947 2.01197 Z6 1.68276 0.00029 0.00000 0.02507 0.02161 1.70437 X7 -4.98944 -0.00024 0.00000 -0.01497 -0.01727 -5.00671 Y7 -2.52940 0.00010 0.00000 -0.01453 -0.01278 -2.54219 Z7 0.68867 -0.00014 0.00000 -0.01780 -0.01672 0.67195 X8 -4.30632 0.00006 0.00000 -0.02820 -0.03182 -4.33813 Y8 -1.70423 -0.00003 0.00000 -0.02959 -0.02603 -1.73027 Z8 2.46286 -0.00023 0.00000 -0.00530 -0.00455 2.45831 X9 -2.96897 0.00014 0.00000 -0.00436 -0.00568 -2.97465 Y9 -4.38576 -0.00017 0.00000 -0.00532 -0.00407 -4.38983 Z9 -0.27799 -0.00004 0.00000 -0.01352 -0.00941 -0.28739 X10 -3.41385 0.00002 0.00000 0.00915 0.00918 -3.40467 Y10 -4.87545 0.00004 0.00000 -0.00222 -0.00291 -4.87835 Z10 -2.24014 0.00018 0.00000 -0.01693 -0.01263 -2.25277 X11 -0.32627 -0.00002 0.00000 -0.00774 -0.00938 -0.33565 Y11 -3.25899 -0.00017 0.00000 0.00080 0.00269 -3.25630 Z11 -0.16377 0.00010 0.00000 0.00428 0.00902 -0.15475 X12 1.82813 -0.00004 0.00000 0.00117 0.00044 1.82858 Y12 -4.92308 -0.00013 0.00000 0.00042 0.00189 -4.92119 Z12 -1.08123 0.00001 0.00000 0.02530 0.03301 -1.04823 X13 1.25876 0.00003 0.00000 0.01312 0.01368 1.27245 Y13 -5.96015 0.00005 0.00000 -0.01018 -0.01040 -5.97055 Z13 -2.77269 0.00017 0.00000 0.02786 0.03619 -2.73650 X14 3.82891 -0.00001 0.00000 0.00211 0.00148 3.83038 Y14 -2.99225 -0.00004 0.00000 -0.00040 0.00077 -2.99147 Z14 -1.82303 0.00001 0.00000 0.02666 0.03383 -1.78920 X15 5.24077 0.00000 0.00000 0.01003 0.01036 5.25113 Y15 -3.70946 -0.00003 0.00000 -0.00493 -0.00469 -3.71415 Z15 -3.11916 0.00003 0.00000 0.03771 0.04648 -3.07268 X16 2.20796 0.00002 0.00000 0.00504 0.00479 2.21275 Y16 -0.94121 0.00004 0.00000 -0.00857 -0.00886 -0.95008 Z16 -3.02562 -0.00007 0.00000 0.00845 0.01267 -3.01295 X17 1.89995 0.00000 0.00000 0.01333 0.01445 1.91440 Y17 -1.54616 -0.00002 0.00000 -0.02046 -0.02264 -1.56880 Z17 -4.97550 0.00001 0.00000 0.01068 0.01529 -4.96021 X18 2.96119 0.00003 0.00000 0.00309 0.00232 2.96351 Y18 1.82343 0.00002 0.00000 -0.00850 -0.00868 1.81475 Z18 -3.04647 -0.00002 0.00000 -0.00526 -0.00315 -3.04962 X19 2.06789 0.00003 0.00000 0.00409 0.00419 2.07208 Y19 2.72531 -0.00003 0.00000 -0.01790 -0.01979 2.70553 Z19 -4.66563 0.00000 0.00000 -0.01098 -0.01029 -4.67592 X20 4.99399 -0.00001 0.00000 0.00318 0.00250 4.99649 Y20 2.05409 -0.00007 0.00000 -0.00919 -0.00916 2.04492 Z20 -3.24896 -0.00005 0.00000 -0.00496 -0.00176 -3.25072 X21 2.07863 0.00002 0.00000 0.00015 -0.00243 2.07619 Y21 3.21399 0.00000 0.00000 0.00382 0.00571 3.21970 Z21 -0.65094 0.00011 0.00000 -0.01327 -0.01305 -0.66399 X22 3.37592 -0.00011 0.00000 0.00260 -0.00092 3.37500 Y22 2.89014 0.00004 0.00000 0.01682 0.02042 2.91056 Z22 0.90114 -0.00016 0.00000 -0.01286 -0.01151 0.88963 X23 -0.17639 -0.00009 0.00000 0.00047 -0.00058 -0.17697 Y23 -1.05553 0.00006 0.00000 -0.00221 -0.00178 -1.05732 Z23 -1.74616 0.00002 0.00000 0.00031 0.00310 -1.74306 X24 0.04301 -0.00006 0.00000 -0.02295 -0.02595 0.01706 Y24 -2.68847 -0.00002 0.00000 0.00662 0.01042 -2.67805 Z24 1.79542 -0.00014 0.00000 0.00535 0.00978 1.80520 X25 -0.67975 0.00000 0.00000 0.00642 0.00273 -0.67702 Y25 1.12127 0.00003 0.00000 0.00795 0.01152 1.13279 Z25 1.70125 0.00001 0.00000 -0.00106 -0.00065 1.70060 X26 -5.27722 0.00006 0.00000 -0.00089 -0.00239 -5.27962 Y26 -0.61764 -0.00032 0.00000 0.00346 0.00343 -0.61421 Z26 -1.16492 0.00038 0.00000 -0.00123 -0.00214 -1.16706 X27 -7.52172 0.00003 0.00000 -0.01789 -0.02024 -7.54195 Y27 -3.79103 0.00018 0.00000 -0.02174 -0.02007 -3.81110 Z27 1.17521 -0.00014 0.00000 -0.05256 -0.05192 1.12329 X28 -7.39678 0.00002 0.00000 -0.02625 -0.02928 -7.42606 Y28 -5.17858 -0.00001 0.00000 -0.04609 -0.04299 -5.22158 Z28 2.69092 -0.00008 0.00000 -0.07427 -0.07224 2.61869 X29 -8.89595 0.00001 0.00000 -0.02183 -0.02482 -8.92077 Y29 -2.36442 -0.00001 0.00000 -0.03076 -0.02883 -2.39324 Z29 1.73649 -0.00004 0.00000 -0.04020 -0.04178 1.69471 X30 -8.20800 -0.00002 0.00000 -0.00582 -0.00688 -8.21488 Y30 -4.71511 -0.00004 0.00000 0.00344 0.00335 -4.71176 Z30 -0.53644 0.00003 0.00000 -0.07124 -0.07019 -0.60663 X31 -7.57727 -0.00026 0.00000 -0.00935 -0.01142 -7.58869 Y31 3.23618 -0.00044 0.00000 0.01204 0.01127 3.24745 Z31 -1.53496 0.00043 0.00000 0.06635 0.06033 -1.47462 X32 -9.30262 0.00008 0.00000 -0.00045 -0.00271 -9.30532 Y32 2.28292 0.00002 0.00000 -0.00412 -0.00468 2.27824 Z32 -0.94580 0.00014 0.00000 0.06574 0.05953 -0.88627 X33 -7.67374 -0.00016 0.00000 -0.00997 -0.01283 -7.68657 Y33 5.20349 0.00080 0.00000 0.00070 0.00050 5.20400 Z33 -0.94096 0.00023 0.00000 0.10763 0.09971 -0.84124 X34 -7.46751 0.00014 0.00000 -0.02951 -0.03025 -7.49776 Y34 3.17808 -0.00004 0.00000 0.05421 0.05152 3.22960 Z34 -3.59036 -0.00080 0.00000 0.06301 0.05706 -3.53330 X35 -2.82627 0.00045 0.00000 -0.01038 -0.01226 -2.83853 Y35 -6.57037 0.00053 0.00000 -0.00779 -0.00508 -6.57545 Z35 1.25181 -0.00009 0.00000 -0.01632 -0.01006 1.24175 X36 -4.24694 -0.00031 0.00000 0.03351 0.03211 -4.21483 Y36 -7.63497 -0.00026 0.00000 -0.04331 -0.04125 -7.67622 Z36 0.91075 -0.00013 0.00000 -0.07674 -0.07033 0.84042 X37 2.23094 -0.00009 0.00000 -0.00917 -0.01198 2.21896 Y37 6.54640 -0.00015 0.00000 0.00076 0.00205 6.54845 Z37 -1.29787 -0.00004 0.00000 -0.03312 -0.03593 -1.33380 X38 2.46057 -0.00007 0.00000 -0.00500 -0.00638 2.45419 Y38 -6.26674 0.00009 0.00000 0.00923 0.01216 -6.25458 Z38 0.33100 -0.00006 0.00000 0.03634 0.04570 0.37670 X39 5.76322 0.00005 0.00000 -0.01454 -0.01730 5.74592 Y39 -1.87381 0.00004 0.00000 0.01715 0.02149 -1.85233 Z39 1.14195 -0.00001 0.00000 0.03130 0.03864 1.18059 X40 -0.95343 -0.00221 0.00000 0.01049 0.00512 -0.94832 Y40 4.90666 -0.00356 0.00000 0.02037 0.02525 4.93192 Z40 3.17059 0.00123 0.00000 -0.01063 -0.01396 3.15664 X41 -0.06183 0.00026 0.00000 0.03220 0.02551 -0.03632 Y41 3.92382 -0.00071 0.00000 0.02036 0.02763 3.95145 Z41 5.52762 -0.00029 0.00000 -0.01905 -0.02087 5.50675 X42 1.94071 -0.00082 0.00000 0.03067 0.02415 1.96486 Y42 3.43822 0.00020 0.00000 0.02161 0.02916 3.46738 Z42 5.42368 0.00002 0.00000 -0.03565 -0.03573 5.38795 X43 -0.36823 0.00000 0.00000 0.04377 0.03585 -0.33238 Y43 5.31152 0.00000 0.00000 0.01994 0.02855 5.34007 Z43 7.01329 -0.00013 0.00000 -0.01623 -0.01954 6.99375 X44 -1.17078 0.00076 0.00000 0.03798 0.03135 -1.13943 Y44 2.23939 0.00103 0.00000 0.02032 0.02775 2.26715 Z44 5.93417 -0.00022 0.00000 -0.01129 -0.01224 5.92193 X45 -0.12976 0.00197 0.00000 0.06008 0.05466 -0.07509 Y45 6.47627 0.00316 0.00000 -0.00361 0.00106 6.47733 Z45 2.79575 -0.00050 0.00000 -0.04173 -0.04595 2.74980 Item Value Threshold Converged? Maximum Force 0.003555 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.099713 0.001800 NO RMS Displacement 0.025561 0.001200 NO Predicted change in Energy=-7.520363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290423 1.290775 0.079897 2 6 0 -1.514810 1.720462 -0.638277 3 1 0 -1.359435 1.558525 -1.707493 4 1 0 -1.613075 2.799012 -0.514948 5 6 0 -2.801784 1.025291 -0.190297 6 1 0 -2.861990 1.064686 0.901916 7 6 0 -2.649435 -1.345267 0.355579 8 1 0 -2.295642 -0.915617 1.300880 9 6 0 -1.574118 -2.323000 -0.152083 10 1 0 -1.801672 -2.581513 -1.192112 11 6 0 -0.177618 -1.723158 -0.081889 12 6 0 0.967641 -2.604181 -0.554698 13 1 0 0.673349 -3.159481 -1.448095 14 6 0 2.026952 -1.583020 -0.946804 15 1 0 2.778781 -1.965442 -1.625990 16 6 0 1.170939 -0.502759 -1.594385 17 1 0 1.013055 -0.830173 -2.624830 18 6 0 1.568222 0.960327 -1.613788 19 1 0 1.096496 1.431704 -2.474390 20 1 0 2.644028 1.082127 -1.720207 21 6 0 1.098674 1.703793 -0.351367 22 1 0 1.785971 1.540202 0.470773 23 8 0 -0.093649 -0.559507 -0.922388 24 1 0 0.009027 -1.417163 0.955272 25 1 0 -0.358265 0.599445 0.899918 26 8 0 -2.793853 -0.325024 -0.617582 27 6 0 -3.991029 -2.016747 0.594420 28 1 0 -3.929702 -2.763139 1.385750 29 1 0 -4.720668 -1.266449 0.896800 30 1 0 -4.347126 -2.493356 -0.321014 31 6 0 -4.015762 1.718476 -0.780337 32 1 0 -4.924165 1.205593 -0.468996 33 1 0 -4.067560 2.753837 -0.445167 34 1 0 -3.967645 1.709031 -1.869742 35 8 0 -1.502084 -3.479580 0.657107 36 1 0 -2.230393 -4.062081 0.444729 37 17 0 1.174223 3.465289 -0.705818 38 1 0 1.298701 -3.309779 0.199339 39 35 0 3.040611 -0.980210 0.624742 40 8 0 -0.501827 2.609859 1.670420 41 6 0 -0.019221 2.091019 2.914045 42 1 0 1.039757 1.834857 2.851178 43 1 0 -0.175890 2.825844 3.700934 44 1 0 -0.602960 1.199722 3.133752 45 1 0 -0.039738 3.427655 1.455131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483081 0.000000 3 H 2.099819 1.092514 0.000000 4 H 2.092374 1.090017 1.739341 0.000000 5 C 2.539768 1.529788 2.160230 2.159749 0.000000 6 H 2.709205 2.148751 3.051322 2.564211 1.094580 7 C 3.548190 3.416697 3.788452 4.359691 2.437362 8 H 3.221780 3.364363 4.006016 4.190656 2.499382 9 C 3.842012 4.073019 4.187078 5.134997 3.566465 10 H 4.347010 4.346954 4.195367 5.426248 3.874647 11 C 3.020380 3.735796 3.848210 4.764253 3.801575 12 C 4.141994 4.987192 4.906357 5.988003 5.245419 13 H 4.802957 5.409038 5.143839 6.449972 5.583092 14 C 3.831846 4.853067 4.681407 5.713012 5.540061 15 H 4.788843 5.744248 5.435974 6.574408 6.492180 16 C 2.855795 3.615260 3.265652 4.451699 4.482068 17 H 3.676007 4.103929 3.489426 4.951682 4.891083 18 C 2.536203 3.321823 2.989614 3.835214 4.596466 19 H 2.909947 3.205247 2.576007 3.612579 4.536391 20 H 3.448900 4.344419 4.031728 4.745869 5.656918 21 C 1.512006 2.629238 2.811135 2.929138 3.962308 22 H 2.127536 3.486781 3.826063 3.756297 4.663652 23 O 2.113490 2.701607 2.589337 3.708682 3.222039 24 H 2.861622 3.834862 4.221105 4.750673 3.895968 25 H 1.074697 2.227178 2.953095 2.900774 2.709373 26 O 3.060138 2.412549 2.606381 3.341313 1.416328 27 C 4.989882 4.649509 5.000666 5.484240 3.359178 28 H 5.602126 5.480060 5.903490 6.317985 4.255387 29 H 5.180135 4.642804 5.104970 5.308309 3.180561 30 H 5.562124 5.087134 5.221720 5.960017 3.845262 31 C 3.847218 2.504985 2.818028 2.647809 1.517365 32 H 4.666916 3.452166 3.790216 3.674835 2.148181 33 H 4.084484 2.760741 3.218102 2.455892 2.157549 34 H 4.183060 2.744638 2.617582 2.927033 2.155752 35 O 4.955561 5.358976 5.567242 6.388016 4.764575 36 H 5.705231 5.926446 6.081270 6.955333 5.158595 37 Cl 2.736978 3.206226 3.325436 2.872175 4.693399 38 H 4.868745 5.824154 5.865328 6.804849 5.979851 39 Br 4.068171 5.444328 5.589714 6.102312 6.230562 40 O 2.077122 2.673433 3.640204 2.458960 3.356028 41 C 2.957420 3.872091 4.841315 3.847027 4.302950 42 H 3.121762 4.326106 5.158872 4.392940 4.966227 43 H 3.934648 4.673684 5.679608 4.454197 5.027821 44 H 3.071156 3.915463 4.913110 4.109875 3.989306 45 H 2.553501 3.077776 3.903516 2.598421 4.013438 6 7 8 9 10 6 H 0.000000 7 C 2.480229 0.000000 8 H 2.097981 1.096979 0.000000 9 C 3.774380 1.539477 2.147655 0.000000 10 H 4.336357 2.154612 3.038787 1.095569 0.000000 11 C 3.993220 2.538515 2.655221 1.521496 2.146374 12 C 5.499854 3.936586 4.116240 2.588765 2.841815 13 H 5.988720 4.193508 4.626737 2.725887 2.554468 14 C 5.859170 4.860177 4.917553 3.761231 3.964282 15 H 6.884060 5.811777 5.951341 4.609553 4.642019 16 C 4.995291 4.371205 4.535438 3.595671 3.649584 17 H 5.571751 4.749946 5.134780 3.877689 3.611449 18 C 5.095727 5.194496 5.190751 4.774004 4.906998 19 H 5.215722 5.454566 5.591885 5.159757 5.113661 20 H 6.098531 6.182384 6.125217 5.643284 5.784928 21 C 4.203099 4.883120 4.594846 4.837209 5.242395 22 H 4.692073 5.292639 4.835255 5.157759 5.711821 23 O 3.691856 2.963555 3.149366 2.427975 2.660564 24 H 3.795413 2.726209 2.383797 2.133805 3.040658 25 H 2.546585 3.054123 2.491910 3.335520 4.071672 26 O 2.060294 1.417319 2.068214 2.386702 2.531056 27 C 3.296136 1.519146 2.141474 2.548041 2.881656 28 H 4.003292 2.170414 2.467933 2.847354 3.347666 29 H 2.981426 2.142228 2.483368 3.480982 3.822759 30 H 4.044855 2.158250 3.054241 2.783367 2.691824 31 C 2.142103 3.541706 3.772099 4.763388 4.854035 32 H 2.480286 3.515851 3.813283 4.875881 4.961354 33 H 2.474118 4.410774 4.433200 5.663693 5.844496 34 H 3.052825 4.002308 4.442659 4.993656 4.853801 35 O 4.749698 2.441849 2.760088 1.413384 2.077472 36 H 5.185719 2.750386 3.261516 1.952251 2.248362 37 Cl 4.963741 6.236054 5.937941 6.431508 6.756941 38 H 6.077903 4.412651 4.456983 3.057829 3.475460 39 Br 6.252930 5.708094 5.379306 4.868498 5.414134 40 O 2.923786 4.688714 3.972821 5.366975 6.069104 41 C 3.630890 5.027110 4.101738 5.594855 6.470720 42 H 4.429043 5.472782 4.592757 5.756708 6.627687 43 H 4.260435 5.891348 4.924645 6.581137 7.471584 44 H 3.178451 4.287572 3.270971 4.914207 5.869221 45 H 3.722201 5.549803 4.896622 6.165021 6.798706 11 12 13 14 15 11 C 0.000000 12 C 1.520318 0.000000 13 H 2.157240 1.092303 0.000000 14 C 2.372307 1.522713 2.137466 0.000000 15 H 3.344135 2.199063 2.426977 1.082953 0.000000 16 C 2.365507 2.353349 2.706874 1.522854 2.173843 17 H 2.946467 2.726648 2.631687 2.100128 2.324716 18 C 3.549051 3.766707 4.219131 2.669067 3.166343 19 H 4.159397 4.471039 4.723485 3.505400 3.884645 20 H 4.302952 4.213971 4.684961 2.842876 3.052002 21 C 3.666815 4.314760 5.003513 3.466898 4.232104 22 H 3.848459 4.347086 5.196826 3.438329 4.203763 23 O 1.437905 2.332857 2.761253 2.354808 3.274532 24 H 1.097348 2.146616 3.041902 2.778025 3.825580 25 H 2.528056 3.759941 4.550486 3.723278 4.774926 26 O 3.014371 4.398562 4.554710 4.993105 5.895939 27 C 3.884030 5.123862 5.218633 6.227325 7.124828 28 H 4.160968 5.270159 5.419949 6.505014 7.396663 29 H 4.669660 6.021066 6.178797 7.002105 7.943223 30 H 4.246785 5.321057 5.188373 6.469095 7.263622 31 C 5.202310 6.600803 6.799128 6.887815 7.775102 32 H 5.590809 7.016773 7.165520 7.504845 8.410082 33 H 5.941978 7.353476 7.645221 7.496869 8.398709 34 H 5.416701 6.685072 6.739364 6.901059 7.686054 35 O 2.320634 2.886925 3.044150 4.315503 5.082415 36 H 3.156228 3.654005 3.581786 5.119286 5.811677 37 Cl 5.397847 6.074865 6.685015 5.125490 5.737087 38 H 2.185399 1.084454 1.768529 2.196745 2.707342 39 Br 3.377617 2.885406 3.827507 1.964852 2.470837 40 O 4.685162 5.856338 6.662692 5.552011 6.523963 41 C 4.852696 5.920386 6.861171 5.708900 6.700418 42 H 4.769105 5.595556 6.600107 5.203951 6.124664 43 H 5.916348 6.993084 7.940895 6.774367 7.750007 44 H 4.366291 5.526403 6.451740 5.595626 6.641504 45 H 5.377018 6.437178 7.233780 5.928521 6.820766 16 17 18 19 20 16 C 0.000000 17 H 1.092677 0.000000 18 C 1.516190 2.129861 0.000000 19 H 2.126523 2.268410 1.088741 0.000000 20 H 2.167415 2.671199 1.087897 1.756659 0.000000 21 C 2.533612 3.405429 1.538480 2.140388 2.155994 22 H 2.969315 3.974774 2.174640 3.026736 2.397183 23 O 1.433173 2.048502 2.355789 2.791071 3.290343 24 H 2.947359 3.764274 3.831921 4.589250 4.510862 25 H 3.126479 4.043288 3.187523 3.767617 4.013951 26 O 4.087213 4.333217 4.655346 4.654959 5.724195 27 C 5.807662 6.067321 6.681648 6.869667 7.680137 28 H 6.325113 6.652214 7.286191 7.600003 8.224777 29 H 6.442070 6.742981 7.128234 7.244609 8.161084 30 H 6.002749 6.066736 6.970691 7.048131 7.976093 31 C 5.700740 5.931844 5.696517 5.393259 6.755820 32 H 6.429251 6.636456 6.597105 6.349889 7.671918 33 H 6.274392 6.588528 6.028631 5.703793 7.033190 34 H 5.601151 5.641373 5.592127 5.107645 6.643011 35 O 4.590831 4.910844 5.856322 6.378056 6.606893 36 H 5.328773 5.512474 6.625070 7.054865 7.410115 37 Cl 4.066322 4.707396 2.693414 2.696175 2.978049 38 H 3.333636 3.769080 4.646921 5.447144 4.978293 39 Br 2.940775 3.833173 3.308267 4.381956 3.147904 40 O 4.810977 5.707702 4.218066 4.595883 4.871009 41 C 5.335739 6.346502 4.929473 5.542089 5.439398 42 H 5.024410 6.090136 4.580392 5.341107 4.902841 43 H 6.397964 7.402387 5.896468 6.457338 6.354625 44 H 5.329207 6.316110 5.225942 5.864574 5.841035 45 H 5.119907 5.990288 4.253411 4.551481 4.773560 21 22 23 24 25 21 C 0.000000 22 H 1.083999 0.000000 23 O 2.621112 3.143668 0.000000 24 H 3.554575 3.484003 2.066815 0.000000 25 H 2.215394 2.380533 2.175774 2.050531 0.000000 26 O 4.397583 5.063435 2.727451 3.394520 3.014886 27 C 6.375108 6.785345 4.428750 4.060808 4.487178 28 H 6.946626 7.212824 4.989869 4.184560 4.929317 29 H 6.651692 7.098954 5.021805 4.732457 4.744696 30 H 6.875589 7.383183 4.710997 4.665101 5.192987 31 C 5.132416 5.937775 4.537881 5.389202 4.177652 32 H 6.044554 6.783882 5.162851 5.765741 4.805079 33 H 5.272700 6.047784 5.195956 5.998086 4.495501 34 H 5.288958 6.213744 4.588201 5.793765 4.682929 35 O 5.886282 6.003685 3.606289 2.574086 4.243316 36 H 6.705353 6.893289 4.324663 3.503034 5.043996 37 Cl 1.798392 2.337641 4.225327 5.287272 3.624910 38 H 5.047691 4.881948 3.280381 2.411781 4.303299 39 Br 3.453662 2.819628 3.520538 3.080695 3.758110 40 O 2.733164 2.795951 4.115112 4.121810 2.157787 41 C 3.473118 3.087345 4.663587 4.018076 2.529120 42 H 3.205767 2.511969 4.610574 3.902884 2.699652 43 H 4.393706 3.991956 5.730835 5.057268 3.582708 44 H 3.910972 3.593658 4.450456 3.459537 2.325989 45 H 2.744288 2.804399 4.642517 4.870780 2.899739 26 27 28 29 30 26 O 0.000000 27 C 2.400855 0.000000 28 H 3.353787 1.089525 0.000000 29 H 2.625310 1.089382 1.762038 0.000000 30 H 2.683705 1.091779 1.777659 1.768588 0.000000 31 C 2.386514 3.980259 4.978374 3.495635 4.249742 32 H 2.627375 3.519243 4.492202 2.831573 3.746611 33 H 3.336382 4.883141 5.814489 4.288371 5.256101 34 H 2.661405 4.466997 5.531724 4.132104 4.494732 35 O 3.639330 2.887673 2.633920 3.913398 3.166011 36 H 3.925759 2.702894 2.336754 3.771126 2.743687 37 Cl 5.488159 7.643505 8.319737 7.727062 8.132578 38 H 5.130800 5.459786 5.389117 6.394877 5.728235 39 Br 6.001134 7.107692 7.234862 7.771320 7.600180 40 O 4.370569 5.893877 6.379691 5.781252 6.692902 41 C 5.099827 6.166819 6.417974 6.119271 7.086104 42 H 5.603030 6.725817 6.927089 6.827898 7.603601 43 H 5.952417 6.903361 7.119543 6.727929 7.865695 44 H 4.604061 5.317226 5.461409 5.295421 6.292299 45 H 5.095477 6.781964 7.311809 6.652628 7.534365 31 32 33 34 35 31 C 0.000000 32 H 1.088658 0.000000 33 H 1.089492 1.769575 0.000000 34 H 1.090508 1.769313 1.769467 0.000000 35 O 5.950178 5.910127 6.830239 6.275798 0.000000 36 H 6.172777 5.986626 7.115043 6.456048 0.956476 37 Cl 5.476574 6.507891 5.296263 5.556795 7.566465 38 H 7.381506 7.717468 8.122781 7.563329 2.843023 39 Br 7.684372 8.331366 8.100242 7.910128 5.184976 40 O 4.375901 5.109416 4.148601 5.035487 6.253686 41 C 5.455235 6.023905 5.302140 6.214546 6.190656 42 H 6.225731 6.854772 6.147773 6.883095 6.286346 43 H 6.004387 6.523775 5.686865 6.830600 7.126152 44 H 5.218853 5.626069 5.217988 6.051071 5.370109 45 H 4.871076 5.700654 4.504278 5.425579 7.105293 36 37 38 39 40 36 H 0.000000 37 Cl 8.341252 0.000000 38 H 3.616722 6.836399 0.000000 39 Br 6.108504 5.001625 2.939747 0.000000 40 O 7.000360 3.031075 6.359882 5.150816 0.000000 41 C 6.989095 4.051708 6.186692 4.902645 1.431331 42 H 7.159523 3.915177 5.793667 4.109140 2.090766 43 H 7.890967 4.653080 7.216748 5.856183 2.067818 44 H 6.129108 4.799320 5.706373 4.931820 2.034713 45 H 7.868674 2.478875 6.982939 5.441265 0.963673 41 42 43 44 45 41 C 0.000000 42 H 1.091332 0.000000 43 H 1.087983 1.783799 0.000000 44 H 1.087857 1.783750 1.774360 0.000000 45 H 1.978748 2.377238 2.329022 2.845816 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237961 1.293426 0.081121 2 6 0 -1.451162 1.768963 -0.627073 3 1 0 -1.309820 1.603524 -1.697699 4 1 0 -1.509003 2.850143 -0.501215 5 6 0 -2.759302 1.120426 -0.170541 6 1 0 -2.809850 1.159883 0.922160 7 6 0 -2.689642 -1.255167 0.370235 8 1 0 -2.313310 -0.840564 1.313549 9 6 0 -1.654621 -2.270563 -0.147154 10 1 0 -1.899255 -2.518575 -1.185863 11 6 0 -0.236638 -1.722298 -0.086514 12 6 0 0.872073 -2.643672 -0.569419 13 1 0 0.550996 -3.186116 -1.461489 14 6 0 1.965045 -1.661152 -0.967818 15 1 0 2.697284 -2.069481 -1.653297 16 6 0 1.144276 -0.549077 -1.607124 17 1 0 0.966817 -0.868508 -2.636888 18 6 0 1.594628 0.898547 -1.627098 19 1 0 1.134022 1.388513 -2.483330 20 1 0 2.673341 0.981154 -1.741437 21 6 0 1.162040 1.656234 -0.359936 22 1 0 1.849032 1.466043 0.456717 23 8 0 -0.116476 -0.560869 -0.925691 24 1 0 -0.031172 -1.425335 0.949715 25 1 0 -0.324893 0.603453 0.900482 26 8 0 -2.803944 -0.228448 -0.600113 27 6 0 -4.053063 -1.877628 0.618087 28 1 0 -4.013143 -2.627291 1.407691 29 1 0 -4.752499 -1.101751 0.927213 30 1 0 -4.433191 -2.339132 -0.295422 31 6 0 -3.951509 1.858656 -0.750245 32 1 0 -4.875699 1.378714 -0.432904 33 1 0 -3.962907 2.894568 -0.412976 34 1 0 -3.911925 1.849566 -1.839996 35 8 0 -1.618865 -3.430566 0.659548 36 1 0 -2.369554 -3.985649 0.451710 37 17 0 1.299285 3.414475 -0.712024 38 1 0 1.182750 -3.362355 0.180924 39 35 0 3.011802 -1.098831 0.597026 40 8 0 -0.389085 2.616277 1.675381 41 6 0 0.083527 2.077741 2.914463 42 1 0 1.131931 1.783169 2.843176 43 1 0 -0.040277 2.816277 3.703731 44 1 0 -0.530747 1.207950 3.137094 45 1 0 0.100971 3.417053 1.457966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2805163 0.2265105 0.1551073 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2531.4109701793 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2531.3640136751 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.19D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.77D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000414 -0.000834 0.005216 Ang= 0.61 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23503203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2790 2788. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2790 2788. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72677504 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019812 0.000052558 -0.000055023 2 6 0.000024392 -0.000033132 -0.000001859 3 1 -0.000025458 -0.000002774 0.000080330 4 1 0.000016497 -0.000014041 0.000028939 5 6 -0.000015197 -0.000149668 0.000078065 6 1 -0.000054249 0.000077259 -0.000035046 7 6 -0.000178079 0.000081020 -0.000056371 8 1 -0.000120813 -0.000142901 -0.000277762 9 6 0.000035810 -0.000110769 -0.000029309 10 1 0.000031162 0.000046684 0.000138314 11 6 -0.000004540 -0.000128827 0.000076952 12 6 -0.000066877 -0.000086099 0.000016615 13 1 0.000030198 0.000061226 0.000153435 14 6 -0.000027390 0.000013088 -0.000012801 15 1 -0.000033356 0.000013727 0.000043180 16 6 0.000036064 0.000017215 -0.000056250 17 1 -0.000005848 0.000005533 0.000054610 18 6 0.000010640 0.000005061 -0.000015577 19 1 0.000014488 -0.000020654 0.000024495 20 1 -0.000002389 -0.000032950 -0.000031765 21 6 0.000026540 -0.000010531 0.000051673 22 1 -0.000080242 0.000030745 -0.000138153 23 8 -0.000032404 -0.000015431 0.000037688 24 1 -0.000066967 -0.000032149 -0.000140812 25 1 0.000072524 0.000032340 -0.000009045 26 8 0.000004614 -0.000172349 0.000376163 27 6 0.000112289 0.000034014 -0.000156137 28 1 0.000033349 0.000116191 -0.000147396 29 1 -0.000051413 0.000011980 -0.000031566 30 1 0.000048906 0.000064972 0.000169714 31 6 0.000007933 -0.000236872 0.000231966 32 1 0.000036180 -0.000010322 0.000067611 33 1 -0.000011815 0.000328942 0.000038461 34 1 0.000078703 -0.000090217 -0.000232024 35 8 0.000570390 0.000378046 -0.000067494 36 1 -0.000423301 -0.000203059 -0.000082171 37 17 -0.000004248 -0.000103286 -0.000081268 38 1 -0.000061738 0.000091159 -0.000074081 39 35 -0.000006096 0.000014322 -0.000060002 40 8 0.000859600 0.000388766 -0.000178800 41 6 0.000079249 -0.000443449 -0.000103374 42 1 -0.000533246 0.000094760 0.000004342 43 1 0.000024066 -0.000005864 -0.000102314 44 1 0.000442437 0.000598851 -0.000043688 45 1 -0.000770550 -0.000513116 0.000547535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859600 RMS 0.000189723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05302 0.00038 0.00056 0.00078 0.00092 Eigenvalues --- 0.00096 0.00125 0.00183 0.00186 0.00241 Eigenvalues --- 0.00275 0.00319 0.00372 0.00476 0.00521 Eigenvalues --- 0.00622 0.00750 0.00901 0.00956 0.01209 Eigenvalues --- 0.01244 0.01504 0.01734 0.01851 0.02113 Eigenvalues --- 0.02331 0.02419 0.02520 0.02624 0.03129 Eigenvalues --- 0.03185 0.03264 0.03971 0.04059 0.04217 Eigenvalues --- 0.04586 0.04883 0.04905 0.04988 0.05098 Eigenvalues --- 0.05351 0.05565 0.05601 0.05744 0.05907 Eigenvalues --- 0.06128 0.06144 0.06301 0.06423 0.06479 Eigenvalues --- 0.06798 0.07063 0.07361 0.07929 0.08249 Eigenvalues --- 0.09038 0.09280 0.09587 0.09890 0.10076 Eigenvalues --- 0.10519 0.10783 0.11228 0.11308 0.11767 Eigenvalues --- 0.12744 0.13004 0.13392 0.13424 0.14080 Eigenvalues --- 0.14819 0.14882 0.15823 0.16208 0.17481 Eigenvalues --- 0.18129 0.18512 0.19103 0.19208 0.19546 Eigenvalues --- 0.20945 0.23585 0.24121 0.25375 0.27645 Eigenvalues --- 0.29741 0.30865 0.32329 0.34529 0.35551 Eigenvalues --- 0.38163 0.40595 0.44401 0.49062 0.49748 Eigenvalues --- 0.51485 0.53022 0.57162 0.58520 0.61176 Eigenvalues --- 0.63572 0.65956 0.67478 0.68386 0.72855 Eigenvalues --- 0.73200 0.73529 0.75716 0.76745 0.78965 Eigenvalues --- 0.80941 0.81006 0.81999 0.83645 0.83978 Eigenvalues --- 0.84171 0.84882 0.85346 0.86156 0.87380 Eigenvalues --- 0.87764 0.89089 0.91061 0.92017 0.92999 Eigenvalues --- 0.95577 0.98906 1.17863 1.20120 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54442 0.45278 -0.26690 -0.21354 -0.21125 Z43 Z45 X4 Z23 Z3 1 -0.19697 -0.16132 -0.15038 -0.13599 0.13244 RFO step: Lambda0=8.407743382D-08 Lambda=-1.08320726D-04. Linear search not attempted -- option 19 set. TrRot= -0.001547 0.001159 0.000007 -0.711585 -0.000757 0.711974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.54882 -0.00002 0.00000 0.00978 0.00720 -0.54162 Y1 2.43921 0.00005 0.00000 0.00282 0.00385 2.44306 Z1 0.15098 -0.00006 0.00000 -0.00460 -0.00610 0.14488 X2 -2.86258 0.00002 0.00000 -0.00056 -0.00268 -2.86526 Y2 3.25120 -0.00003 0.00000 -0.00087 -0.00141 3.24979 Z2 -1.20617 0.00000 0.00000 0.01146 0.00822 -1.19795 X3 -2.56896 -0.00003 0.00000 -0.01204 -0.01289 -2.58185 Y3 2.94519 0.00000 0.00000 0.00277 0.00134 2.94652 Z3 -3.22669 0.00008 0.00000 0.00931 0.00638 -3.22032 X4 -3.04827 0.00002 0.00000 -0.00165 -0.00470 -3.05297 Y4 5.28937 -0.00001 0.00000 -0.00153 -0.00203 5.28733 Z4 -0.97311 0.00003 0.00000 0.01516 0.01080 -0.96231 X5 -5.29460 -0.00002 0.00000 0.00566 0.00356 -5.29105 Y5 1.93752 -0.00015 0.00000 -0.00484 -0.00590 1.93161 Z5 -0.35961 0.00008 0.00000 0.02310 0.01912 -0.34049 X6 -5.40838 -0.00005 0.00000 0.02086 0.01755 -5.39083 Y6 2.01197 0.00008 0.00000 -0.01760 -0.01768 1.99429 Z6 1.70437 -0.00004 0.00000 0.02457 0.02051 1.72488 X7 -5.00671 -0.00018 0.00000 -0.01181 -0.01274 -5.01944 Y7 -2.54219 0.00008 0.00000 -0.01724 -0.01770 -2.55989 Z7 0.67195 -0.00006 0.00000 -0.01607 -0.01767 0.65428 X8 -4.33813 -0.00012 0.00000 -0.02107 -0.02334 -4.36147 Y8 -1.73027 -0.00014 0.00000 -0.03659 -0.03591 -1.76617 Z8 2.45831 -0.00028 0.00000 -0.00432 -0.00593 2.45237 X9 -2.97465 0.00004 0.00000 -0.00517 -0.00483 -2.97948 Y9 -4.38983 -0.00011 0.00000 -0.00514 -0.00529 -4.39512 Z9 -0.28739 -0.00003 0.00000 -0.02593 -0.02546 -0.31286 X10 -3.40467 0.00003 0.00000 0.00523 0.00688 -3.39778 Y10 -4.87835 0.00005 0.00000 0.01610 0.01481 -4.86354 Z10 -2.25277 0.00014 0.00000 -0.03388 -0.03342 -2.28618 X11 -0.33565 0.00000 0.00000 -0.00924 -0.00944 -0.34508 Y11 -3.25630 -0.00013 0.00000 0.00040 0.00135 -3.25494 Z11 -0.15475 0.00008 0.00000 -0.00184 -0.00042 -0.15517 X12 1.82858 -0.00007 0.00000 0.00194 0.00289 1.83147 Y12 -4.92119 -0.00009 0.00000 0.00174 0.00311 -4.91808 Z12 -1.04823 0.00002 0.00000 0.02269 0.02618 -1.02204 X13 1.27245 0.00003 0.00000 0.01781 0.02014 1.29259 Y13 -5.97055 0.00006 0.00000 -0.00838 -0.00806 -5.97861 Z13 -2.73650 0.00015 0.00000 0.02411 0.02782 -2.70869 X14 3.83038 -0.00003 0.00000 0.00271 0.00333 3.83371 Y14 -2.99147 0.00001 0.00000 0.00295 0.00473 -2.98675 Z14 -1.78920 -0.00001 0.00000 0.02897 0.03265 -1.75655 X15 5.25113 -0.00003 0.00000 0.01483 0.01646 5.26759 Y15 -3.71415 0.00001 0.00000 0.00018 0.00188 -3.71227 Z15 -3.07268 0.00004 0.00000 0.04390 0.04876 -3.02391 X16 2.21275 0.00004 0.00000 0.00670 0.00724 2.22000 Y16 -0.95008 0.00002 0.00000 -0.00743 -0.00689 -0.95697 Z16 -3.01295 -0.00006 0.00000 0.00696 0.00872 -3.00424 X17 1.91440 -0.00001 0.00000 0.01744 0.01935 1.93374 Y17 -1.56880 0.00001 0.00000 -0.02130 -0.02184 -1.59064 Z17 -4.96021 0.00005 0.00000 0.00961 0.01151 -4.94870 X18 2.96351 0.00001 0.00000 0.00366 0.00316 2.96667 Y18 1.81475 0.00001 0.00000 -0.00729 -0.00649 1.80826 Z18 -3.04962 -0.00002 0.00000 -0.00914 -0.00832 -3.05794 X19 2.07208 0.00001 0.00000 0.00298 0.00308 2.07515 Y19 2.70553 -0.00002 0.00000 -0.01904 -0.01939 2.68614 Z19 -4.67592 0.00002 0.00000 -0.01514 -0.01528 -4.69120 X20 4.99649 0.00000 0.00000 0.00349 0.00302 4.99951 Y20 2.04492 -0.00003 0.00000 -0.00760 -0.00611 2.03881 Z20 -3.25072 -0.00003 0.00000 -0.01111 -0.00924 -3.25996 X21 2.07619 0.00003 0.00000 0.00210 -0.00031 2.07589 Y21 3.21970 -0.00001 0.00000 0.00972 0.01135 3.23105 Z21 -0.66399 0.00005 0.00000 -0.01912 -0.01952 -0.68350 X22 3.37500 -0.00008 0.00000 0.00719 0.00400 3.37900 Y22 2.91056 0.00003 0.00000 0.03038 0.03328 2.94384 Z22 0.88963 -0.00014 0.00000 -0.01964 -0.01915 0.87048 X23 -0.17697 -0.00003 0.00000 0.00063 0.00050 -0.17647 Y23 -1.05732 -0.00002 0.00000 -0.00170 -0.00147 -1.05878 Z23 -1.74306 0.00004 0.00000 -0.00391 -0.00348 -1.74654 X24 0.01706 -0.00007 0.00000 -0.02902 -0.03056 -0.01350 Y24 -2.67805 -0.00003 0.00000 0.00493 0.00697 -2.67108 Z24 1.80520 -0.00014 0.00000 0.00005 0.00137 1.80657 X25 -0.67702 0.00007 0.00000 0.02153 0.01857 -0.65845 Y25 1.13279 0.00003 0.00000 0.00324 0.00498 1.13777 Z25 1.70060 -0.00001 0.00000 -0.00303 -0.00396 1.69663 X26 -5.27962 0.00000 0.00000 -0.00072 -0.00137 -5.28098 Y26 -0.61421 -0.00017 0.00000 0.00132 -0.00015 -0.61436 Z26 -1.16706 0.00038 0.00000 0.00368 0.00097 -1.16609 X27 -7.54195 0.00011 0.00000 -0.01522 -0.01589 -7.55784 Y27 -3.81110 0.00003 0.00000 -0.02071 -0.02195 -3.83305 Z27 1.12329 -0.00016 0.00000 -0.04561 -0.04804 1.07525 X28 -7.42606 0.00003 0.00000 -0.03035 -0.03133 -7.45739 Y28 -5.22158 0.00012 0.00000 -0.02655 -0.02702 -5.24859 Z28 2.61869 -0.00015 0.00000 -0.04988 -0.05155 2.56714 X29 -8.92077 -0.00005 0.00000 -0.02096 -0.02251 -8.94328 Y29 -2.39324 0.00001 0.00000 -0.02438 -0.02588 -2.41912 Z29 1.69471 -0.00003 0.00000 -0.05026 -0.05418 1.64053 X30 -8.21488 0.00005 0.00000 -0.00133 -0.00067 -8.21555 Y30 -4.71176 0.00006 0.00000 -0.01214 -0.01450 -4.72626 Z30 -0.60663 0.00017 0.00000 -0.05511 -0.05748 -0.66411 X31 -7.58869 0.00001 0.00000 -0.00238 -0.00437 -7.59306 Y31 3.24745 -0.00024 0.00000 0.00175 -0.00074 3.24671 Z31 -1.47462 0.00023 0.00000 0.04675 0.04080 -1.43383 X32 -9.30532 0.00004 0.00000 -0.00049 -0.00246 -9.30778 Y32 2.27824 -0.00001 0.00000 0.01590 0.01305 2.29129 Z32 -0.88627 0.00007 0.00000 0.07645 0.06999 -0.81628 X33 -7.68657 -0.00001 0.00000 0.01722 0.01412 -7.67246 Y33 5.20400 0.00033 0.00000 0.00818 0.00596 5.20996 Z33 -0.84124 0.00004 0.00000 0.03155 0.02458 -0.81666 X34 -7.49776 0.00008 0.00000 -0.02847 -0.02926 -7.52702 Y34 3.22960 -0.00009 0.00000 -0.01723 -0.02072 3.20888 Z34 -3.53330 -0.00023 0.00000 0.04504 0.03914 -3.49416 X35 -2.83853 0.00057 0.00000 -0.00239 -0.00206 -2.84058 Y35 -6.57545 0.00038 0.00000 -0.02239 -0.02175 -6.59720 Z35 1.24175 -0.00007 0.00000 -0.05224 -0.05060 1.19115 X36 -4.21483 -0.00042 0.00000 -0.06711 -0.06618 -4.28101 Y36 -7.67622 -0.00020 0.00000 0.03518 0.03511 -7.64112 Z36 0.84042 -0.00008 0.00000 0.01579 0.01712 0.85754 X37 2.21896 0.00000 0.00000 -0.01777 -0.02107 2.19789 Y37 6.54845 -0.00010 0.00000 0.00403 0.00536 6.55380 Z37 -1.33380 -0.00008 0.00000 -0.04877 -0.05074 -1.38454 X38 2.45419 -0.00006 0.00000 -0.00622 -0.00558 2.44860 Y38 -6.25458 0.00009 0.00000 0.01064 0.01295 -6.24162 Z38 0.37670 -0.00007 0.00000 0.03434 0.03884 0.41553 X39 5.74592 -0.00001 0.00000 -0.02395 -0.02548 5.72044 Y39 -1.85233 0.00001 0.00000 0.02327 0.02725 -1.82508 Z39 1.18059 -0.00006 0.00000 0.03866 0.04285 1.22344 X40 -0.94832 0.00086 0.00000 0.02530 0.02003 -0.92828 Y40 4.93192 0.00039 0.00000 -0.00617 -0.00381 4.92811 Z40 3.15664 -0.00018 0.00000 0.00054 -0.00242 3.15421 X41 -0.03632 0.00008 0.00000 0.05486 0.04863 0.01230 Y41 3.95145 -0.00044 0.00000 0.00986 0.01374 3.96519 Z41 5.50675 -0.00010 0.00000 -0.00579 -0.00773 5.49902 X42 1.96486 -0.00053 0.00000 0.05465 0.04868 2.01353 Y42 3.46738 0.00009 0.00000 0.01993 0.02452 3.49190 Z42 5.38795 0.00000 0.00000 -0.02544 -0.02600 5.36195 X43 -0.33238 0.00002 0.00000 0.06407 0.05644 -0.27594 Y43 5.34007 -0.00001 0.00000 0.01478 0.01929 5.35936 Z43 6.99375 -0.00010 0.00000 -0.00875 -0.01155 6.98220 X44 -1.13943 0.00044 0.00000 0.06885 0.06302 -1.07641 Y44 2.26715 0.00060 0.00000 0.00766 0.01133 2.27848 Z44 5.92193 -0.00004 0.00000 0.01343 0.01169 5.93363 X45 -0.07509 -0.00077 0.00000 -0.05248 -0.05815 -0.13324 Y45 6.47733 -0.00051 0.00000 0.03399 0.03647 6.51379 Z45 2.74980 0.00055 0.00000 0.02351 0.02022 2.77002 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.069991 0.001800 NO RMS Displacement 0.024350 0.001200 NO Predicted change in Energy=-5.760695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286611 1.292810 0.076667 2 6 0 -1.516229 1.719714 -0.633928 3 1 0 -1.366254 1.559233 -1.704118 4 1 0 -1.615565 2.797937 -0.509231 5 6 0 -2.799903 1.022166 -0.180181 6 1 0 -2.852702 1.055333 0.912768 7 6 0 -2.656176 -1.354635 0.346229 8 1 0 -2.307991 -0.934619 1.297740 9 6 0 -1.576675 -2.325799 -0.165556 10 1 0 -1.798030 -2.573673 -1.209795 11 6 0 -0.182610 -1.722442 -0.082110 12 6 0 0.969172 -2.602537 -0.540842 13 1 0 0.684007 -3.163743 -1.433375 14 6 0 2.028713 -1.580518 -0.929525 15 1 0 2.787489 -1.964446 -1.600185 16 6 0 1.174772 -0.506406 -1.589773 17 1 0 1.023292 -0.841730 -2.618738 18 6 0 1.569896 0.956892 -1.618192 19 1 0 1.098124 1.421442 -2.482474 20 1 0 2.645627 1.078894 -1.725099 21 6 0 1.098511 1.709800 -0.361695 22 1 0 1.788090 1.557811 0.460641 23 8 0 -0.093385 -0.560285 -0.924229 24 1 0 -0.007146 -1.413473 0.955996 25 1 0 -0.348438 0.602082 0.897820 26 8 0 -2.794575 -0.325103 -0.617069 27 6 0 -3.999439 -2.028364 0.568998 28 1 0 -3.946281 -2.777435 1.358472 29 1 0 -4.732578 -1.280145 0.868129 30 1 0 -4.347479 -2.501029 -0.351431 31 6 0 -4.018074 1.718083 -0.758748 32 1 0 -4.925467 1.212497 -0.431958 33 1 0 -4.060089 2.756993 -0.432159 34 1 0 -3.983127 1.698068 -1.849028 35 8 0 -1.503172 -3.491089 0.630331 36 1 0 -2.265414 -4.043504 0.453789 37 17 0 1.163076 3.468124 -0.732667 38 1 0 1.295745 -3.302924 0.219891 39 35 0 3.027126 -0.965789 0.647416 40 8 0 -0.491226 2.607845 1.669139 41 6 0 0.006511 2.098290 2.909955 42 1 0 1.065516 1.847834 2.837419 43 1 0 -0.146022 2.836052 3.694821 44 1 0 -0.569612 1.205720 3.139940 45 1 0 -0.070507 3.446952 1.465832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482955 0.000000 3 H 2.099477 1.092498 0.000000 4 H 2.091602 1.089945 1.739050 0.000000 5 C 2.540838 1.529796 2.160133 2.159697 0.000000 6 H 2.709296 2.149379 3.051480 2.566955 1.094726 7 C 3.563210 3.422252 3.789255 4.365608 2.438637 8 H 3.246296 3.376939 4.014638 4.204352 2.501047 9 C 3.849320 4.072984 4.183888 5.135395 3.564459 10 H 4.346155 4.340991 4.184699 5.420173 3.872198 11 C 3.021220 3.732490 3.847248 4.761262 3.793773 12 C 4.139086 4.986756 4.912001 5.987234 5.241610 13 H 4.804497 5.415562 5.155907 6.456291 5.588377 14 C 3.824809 4.852373 4.688692 5.712116 5.536336 15 H 4.782431 5.747059 5.448000 6.577032 6.492705 16 C 2.854793 3.620875 3.276699 4.457828 4.485702 17 H 3.679309 4.116993 3.508716 4.965960 4.902804 18 C 2.536140 3.327889 2.998529 3.842707 4.600791 19 H 2.912599 3.215731 2.588045 3.626641 4.544731 20 H 3.448208 4.349983 4.040588 4.753019 5.660723 21 C 1.511491 2.628893 2.810665 2.927800 3.962754 22 H 2.126510 3.484655 3.825711 3.750123 4.663394 23 O 2.114968 2.703175 2.592446 3.710378 3.222266 24 H 2.859246 3.823879 4.214304 4.740239 3.875916 25 H 1.074812 2.226902 2.953332 2.899514 2.710763 26 O 3.064115 2.411582 2.602403 3.339921 1.416346 27 C 5.005765 4.654186 4.997157 5.489865 3.362424 28 H 5.621664 5.486270 5.902770 6.324976 4.256596 29 H 5.197416 4.647604 5.100065 5.314475 3.183524 30 H 5.573790 5.090231 5.215669 5.963833 3.851912 31 C 3.847414 2.504957 2.819771 2.645826 1.517558 32 H 4.667348 3.452675 3.795605 3.670837 2.148870 33 H 4.079445 2.754610 3.210803 2.446081 2.158978 34 H 4.187692 2.750004 2.624557 2.934300 2.154510 35 O 4.967117 5.361995 5.565443 6.392423 4.765282 36 H 5.703870 5.912621 6.070891 6.939382 5.133090 37 Cl 2.736531 3.200838 3.314375 2.867040 4.689685 38 H 4.862626 5.819201 5.867590 6.799106 5.969991 39 Br 4.050663 5.431008 5.586343 6.087531 6.212177 40 O 2.075367 2.672737 3.639247 2.458773 3.356240 41 C 2.960108 3.875715 4.844041 3.848567 4.310794 42 H 3.123788 4.328057 5.159685 4.392147 4.972836 43 H 3.936039 4.675655 5.680473 4.453657 5.034770 44 H 3.077550 3.924583 4.921839 4.116506 4.003885 45 H 2.572315 3.079360 3.910373 2.590231 4.004815 6 7 8 9 10 6 H 0.000000 7 C 2.483452 0.000000 8 H 2.098767 1.096823 0.000000 9 C 3.771349 1.539611 2.147426 0.000000 10 H 4.334431 2.154919 3.038798 1.095845 0.000000 11 C 3.979347 2.537180 2.653657 1.521321 2.146124 12 C 5.486320 3.935390 4.111220 2.588196 2.847057 13 H 5.984421 4.194839 4.623855 2.724004 2.560991 14 C 5.845508 4.860736 4.917815 3.760042 3.963441 15 H 6.873555 5.813251 5.951675 4.608109 4.642256 16 C 4.992222 4.375358 4.544308 3.592916 3.640814 17 H 5.576173 4.753165 5.142458 3.870451 3.597861 18 C 5.096550 5.202095 5.207541 4.773586 4.896387 19 H 5.222137 5.459205 5.607375 5.154073 5.095916 20 H 6.098402 6.190442 6.142485 5.643752 5.775194 21 C 4.202936 4.897917 4.620708 4.845735 5.239978 22 H 4.689760 5.314784 4.867322 5.176504 5.720120 23 O 3.687628 2.968661 3.159391 2.427503 2.653506 24 H 3.767500 2.718940 2.374864 2.133926 3.040392 25 H 2.544994 3.075492 2.522149 3.348405 4.077840 26 O 2.061403 1.416698 2.067551 2.385357 2.529920 27 C 3.307925 1.519175 2.142040 2.549082 2.882303 28 H 4.010571 2.171029 2.466506 2.853361 3.354475 29 H 2.998397 2.142282 2.486478 3.481611 3.821329 30 H 4.059590 2.159041 3.054983 2.782555 2.691052 31 C 2.142731 3.537985 3.767009 4.760807 4.852959 32 H 2.475751 3.513606 3.801729 4.879028 4.972020 33 H 2.482390 4.413881 4.437386 5.663320 5.842742 34 H 3.052619 3.987349 4.431622 4.981626 4.840563 35 O 4.750890 2.444293 2.762011 1.413061 2.077175 36 H 5.153029 2.719243 3.221682 1.951528 2.268560 37 Cl 4.965429 6.245775 5.962802 6.434080 6.745302 38 H 6.056739 4.407887 4.444946 3.058454 3.485291 39 Br 6.223160 5.704545 5.374697 4.868833 5.414485 40 O 2.925569 4.705140 3.998453 5.374490 6.069936 41 C 3.640277 5.058190 4.141823 5.615853 6.485056 42 H 4.436753 5.505709 4.636077 5.780852 6.643009 43 H 4.270468 5.922483 4.963675 6.602574 7.486622 44 H 3.193026 4.325967 3.316130 4.940860 5.891775 45 H 3.710300 5.567264 4.922678 6.185031 6.811111 11 12 13 14 15 11 C 0.000000 12 C 1.520396 0.000000 13 H 2.157380 1.092193 0.000000 14 C 2.372384 1.522572 2.137452 0.000000 15 H 3.344340 2.199010 2.427093 1.083017 0.000000 16 C 2.365223 2.352932 2.706797 1.522780 2.174131 17 H 2.943525 2.724155 2.629058 2.100028 2.326012 18 C 3.551008 3.767106 4.218838 2.668937 3.164976 19 H 4.157647 4.469783 4.721867 3.505625 3.885438 20 H 4.306486 4.214961 4.683271 2.843588 3.049204 21 C 3.674198 4.317994 5.007169 3.466108 4.229254 22 H 3.865010 4.356844 5.205706 3.440868 4.201440 23 O 1.437962 2.333839 2.764338 2.354614 3.275366 24 H 1.097230 2.146531 3.041419 2.779896 3.827221 25 H 2.528077 3.751723 4.547730 3.708609 4.760372 26 O 3.010166 4.399808 4.563416 4.993777 5.900289 27 C 3.884032 5.123330 5.218548 6.227741 7.125436 28 H 4.165754 5.272539 5.420628 6.509079 7.399883 29 H 4.669131 6.020288 6.179340 7.002631 7.944322 30 H 4.245570 5.320992 5.188992 6.468181 7.263270 31 C 5.196714 6.602110 6.811528 6.890107 7.783620 32 H 5.588466 7.022329 7.184742 7.510601 8.423029 33 H 5.934873 7.350499 7.652711 7.492322 8.399143 34 H 5.409789 6.688185 6.752194 6.909185 7.701765 35 O 2.319389 2.876396 3.024861 4.307859 5.071057 36 H 3.164267 3.678073 3.610325 5.139979 5.837219 37 Cl 5.401488 6.076785 6.685967 5.126097 5.736212 38 H 2.185100 1.084392 1.768299 2.196606 2.707305 39 Br 3.377446 2.885494 3.827650 1.965061 2.471124 40 O 4.681186 5.845071 6.657176 5.535841 6.507250 41 C 4.856564 5.910371 6.856567 5.688984 6.676903 42 H 4.777902 5.588178 6.595539 5.183746 6.098443 43 H 5.920001 6.983033 7.936301 6.754268 7.725759 44 H 4.370985 5.515327 6.448176 5.574492 6.617316 45 H 5.397344 6.457862 7.257822 5.951463 6.844840 16 17 18 19 20 16 C 0.000000 17 H 1.092775 0.000000 18 C 1.515973 2.129533 0.000000 19 H 2.125885 2.268505 1.088742 0.000000 20 H 2.166772 2.668212 1.087892 1.756622 0.000000 21 C 2.534869 3.407376 1.538785 2.140293 2.156497 22 H 2.973441 3.978101 2.174915 3.025983 2.396286 23 O 1.433205 2.048790 2.355826 2.788380 3.290970 24 H 2.949685 3.763963 3.838247 4.591452 4.520770 25 H 3.120422 4.041339 3.183742 3.766998 4.008924 26 O 4.090812 4.341623 4.657722 4.656528 5.726669 27 C 5.809398 6.066102 6.686782 6.870064 7.686015 28 H 6.330475 6.652955 7.296160 7.604568 8.236075 29 H 6.444900 6.743922 7.134936 7.247219 8.168708 30 H 6.000606 6.061282 6.969738 7.041428 7.975359 31 C 5.710044 5.952107 5.704689 5.406913 6.763675 32 H 6.442677 6.662552 6.607740 6.366468 7.681896 33 H 6.276433 6.600962 6.028579 5.709172 7.032377 34 H 5.615233 5.666327 5.607022 5.128049 6.658762 35 O 4.583512 4.894750 5.855266 6.370969 6.606461 36 H 5.340607 5.523347 6.633753 7.056958 7.423263 37 Cl 4.065914 4.706553 2.693685 2.693501 2.981828 38 H 3.333171 3.766898 4.647552 5.446233 4.980511 39 Br 2.940623 3.833863 3.309562 4.383621 3.155169 40 O 4.805686 5.707821 4.216683 4.601029 4.868099 41 C 5.328868 6.343817 4.924538 5.543286 5.430269 42 H 5.015418 6.083189 4.571723 5.337053 4.889232 43 H 6.390889 7.399622 5.890986 6.458172 6.344796 44 H 5.323949 6.315993 5.222952 5.868510 5.832876 45 H 5.149416 6.022699 4.289816 4.588846 4.813223 21 22 23 24 25 21 C 0.000000 22 H 1.083907 0.000000 23 O 2.624947 3.153434 0.000000 24 H 3.565617 3.506676 2.066546 0.000000 25 H 2.215193 2.381029 2.176238 2.045073 0.000000 26 O 4.400247 5.070271 2.728752 3.380657 3.022937 27 C 6.389770 6.809397 4.431956 4.057864 4.511893 28 H 6.967366 7.244548 4.997128 4.187979 4.957601 29 H 6.667371 7.123142 5.025221 4.728128 4.771199 30 H 6.884040 7.401274 4.710828 4.661613 5.213661 31 C 5.131975 5.934993 4.541093 5.369780 4.178027 32 H 6.044879 6.781432 5.170503 5.745609 4.805217 33 H 5.264288 6.036251 5.194343 5.978804 4.493199 34 H 5.294841 6.217812 4.591896 5.775662 4.685864 35 O 5.899332 6.029311 3.604687 2.580822 4.261339 36 H 6.714277 6.914165 4.330064 3.502721 5.045139 37 Cl 1.798191 2.337503 4.224153 5.296318 3.627307 38 H 5.050202 4.891534 3.280360 2.410270 4.290920 39 Br 3.449150 2.817562 3.517398 3.082604 3.730329 40 O 2.730940 2.785376 4.113499 4.112651 2.153696 41 C 3.470891 3.076570 4.666794 4.018783 2.532452 42 H 3.202261 2.501060 4.614335 3.914905 2.704295 43 H 4.390060 3.979272 5.733541 5.057559 3.585360 44 H 3.911289 3.586275 4.456796 3.456320 2.332466 45 H 2.779236 2.834368 4.665925 4.887502 2.914304 26 27 28 29 30 26 O 0.000000 27 C 2.399906 0.000000 28 H 3.353076 1.089588 0.000000 29 H 2.621788 1.089405 1.760845 0.000000 30 H 2.686397 1.091666 1.777956 1.768102 0.000000 31 C 2.385714 3.974812 4.969654 3.485200 4.251509 32 H 2.634233 3.516053 4.481518 2.817925 3.759100 33 H 3.336920 4.889339 5.818007 4.294354 5.266490 34 H 2.650208 4.442231 5.506319 4.100533 4.473027 35 O 3.639670 2.893903 2.647315 3.920954 3.167674 36 H 3.905542 2.660997 2.290567 3.727563 2.713412 37 Cl 5.483150 7.652272 8.335790 7.737398 8.132795 38 H 5.128220 5.457596 5.389930 6.391598 5.728475 39 Br 5.991795 7.106886 7.239895 7.769204 7.598649 40 O 4.374282 5.917119 6.405869 5.809229 6.712227 41 C 5.114569 6.209427 6.465630 6.167807 7.123736 42 H 5.617424 6.769373 6.978432 6.876064 7.640805 43 H 5.966585 6.948535 7.170198 6.780100 7.906253 44 H 4.626986 5.369614 5.517341 5.354525 6.340501 45 H 5.097786 6.798522 7.333222 6.666153 7.548074 31 32 33 34 35 31 C 0.000000 32 H 1.088931 0.000000 33 H 1.089844 1.770409 0.000000 34 H 1.091023 1.769709 1.770526 0.000000 35 O 5.948929 5.913061 6.834123 6.262967 0.000000 36 H 6.143123 5.957012 7.088902 6.420215 0.957780 37 Cl 5.468787 6.499895 5.279911 5.555426 7.576099 38 H 7.375969 7.714753 8.113736 7.560214 2.835102 39 Br 7.669114 8.315871 8.077945 7.903924 5.186621 40 O 4.373210 5.101382 4.144210 5.039698 6.268983 41 C 5.459050 6.023074 5.304795 6.222966 6.222298 42 H 6.228334 6.854514 6.147238 6.890139 6.322460 43 H 6.006407 6.519918 5.688421 6.837590 7.160005 44 H 5.230122 5.633114 5.229700 6.065005 5.406449 45 H 4.849849 5.671422 4.471596 5.418070 7.133512 36 37 38 39 40 36 H 0.000000 37 Cl 8.341869 0.000000 38 H 3.644862 6.839010 0.000000 39 Br 6.125423 5.003888 2.939840 0.000000 40 O 6.990369 3.040636 6.342773 5.117966 0.000000 41 C 6.994000 4.059899 6.170225 4.861252 1.430739 42 H 7.175281 3.921782 5.782281 4.069460 2.089484 43 H 7.894581 4.660032 7.200059 5.814597 2.067519 44 H 6.135593 4.808093 5.686309 4.885146 2.033557 45 H 7.870755 2.521026 6.998559 5.453202 0.960437 41 42 43 44 45 41 C 0.000000 42 H 1.090633 0.000000 43 H 1.087922 1.783125 0.000000 44 H 1.086965 1.782547 1.773500 0.000000 45 H 1.977451 2.393528 2.312422 2.841630 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210076 1.296842 0.080197 2 6 0 -1.423627 1.790789 -0.614402 3 1 0 -1.294876 1.626623 -1.686794 4 1 0 -1.464338 2.872278 -0.485162 5 6 0 -2.736996 1.160351 -0.147621 6 1 0 -2.775179 1.192161 0.945976 7 6 0 -2.713015 -1.222683 0.369607 8 1 0 -2.331999 -0.825225 1.318224 9 6 0 -1.692443 -2.247606 -0.158000 10 1 0 -1.938796 -2.479519 -1.200306 11 6 0 -0.267541 -1.719076 -0.089234 12 6 0 0.830642 -2.657076 -0.564367 13 1 0 0.505777 -3.199078 -1.455200 14 6 0 1.938129 -1.691024 -0.962411 15 1 0 2.667643 -2.111992 -1.643235 16 6 0 1.134520 -0.570819 -1.609105 17 1 0 0.953493 -0.893807 -2.637242 18 6 0 1.606116 0.869652 -1.637639 19 1 0 1.149492 1.361721 -2.494798 20 1 0 2.685468 0.935039 -1.756935 21 6 0 1.189936 1.641699 -0.373282 22 1 0 1.880085 1.450399 0.440324 23 8 0 -0.126840 -0.560106 -0.928714 24 1 0 -0.063852 -1.423706 0.947676 25 1 0 -0.298735 0.607271 0.899862 26 8 0 -2.808035 -0.183670 -0.588754 27 6 0 -4.087329 -1.825321 0.606210 28 1 0 -4.064628 -2.579110 1.392650 29 1 0 -4.776325 -1.040533 0.916368 30 1 0 -4.470622 -2.275478 -0.311493 31 6 0 -3.923345 1.921832 -0.709497 32 1 0 -4.852321 1.463679 -0.373534 33 1 0 -3.906537 2.960278 -0.379184 34 1 0 -3.902262 1.904088 -1.800172 35 8 0 -1.671362 -3.418130 0.633309 36 1 0 -2.463763 -3.928829 0.464108 37 17 0 1.343052 3.395533 -0.739494 38 1 0 1.128597 -3.376591 0.190238 39 35 0 2.986032 -1.135831 0.604473 40 8 0 -0.326221 2.614869 1.679092 41 6 0 0.158354 2.075074 2.912308 42 1 0 1.201711 1.769282 2.826414 43 1 0 0.054241 2.816916 3.701235 44 1 0 -0.461435 1.213338 3.146328 45 1 0 0.135877 3.431329 1.473427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2801939 0.2269259 0.1552547 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2531.7539480878 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2531.7070090340 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.20D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.76D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000051 -0.001248 0.007687 Ang= 0.89 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23302107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2772 1352. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2785 2557. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72681814 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011283 0.000062919 0.000009364 2 6 0.000043597 -0.000011794 -0.000010549 3 1 -0.000022565 -0.000009084 0.000035606 4 1 -0.000009543 0.000003038 -0.000005365 5 6 -0.000049133 -0.000069404 0.000053058 6 1 0.000045539 -0.000001411 -0.000116486 7 6 -0.000058599 0.000072293 0.000017567 8 1 -0.000172761 -0.000126757 -0.000179087 9 6 0.000128521 -0.000011660 -0.000030866 10 1 0.000006823 0.000052731 0.000146829 11 6 -0.000013437 -0.000039405 0.000035214 12 6 -0.000074073 -0.000029912 0.000017857 13 1 0.000020415 0.000045199 0.000095547 14 6 -0.000020225 0.000043926 -0.000046670 15 1 -0.000070521 0.000040762 0.000069241 16 6 0.000059547 -0.000012735 -0.000044914 17 1 0.000009654 0.000012660 0.000087946 18 6 0.000016678 0.000020262 -0.000010687 19 1 0.000020441 -0.000022079 0.000037439 20 1 0.000006174 -0.000006356 -0.000025276 21 6 0.000030023 0.000039716 0.000001062 22 1 -0.000055788 0.000049823 -0.000156417 23 8 0.000081018 -0.000070824 0.000010982 24 1 -0.000058693 -0.000038581 -0.000100261 25 1 0.000201043 0.000017667 -0.000087710 26 8 -0.000034364 -0.000092924 0.000177021 27 6 0.000050610 0.000069450 -0.000043625 28 1 0.000001149 0.000033322 -0.000067168 29 1 0.000022984 -0.000006070 -0.000005779 30 1 0.000060422 0.000017886 0.000079969 31 6 -0.000029002 -0.000202479 -0.000022395 32 1 0.000174938 0.000066504 -0.000009946 33 1 -0.000034876 0.000063413 0.000035871 34 1 0.000014665 0.000068166 0.000096358 35 8 -0.000776664 -0.000163354 -0.000160904 36 1 0.000707347 0.000258940 0.000126178 37 17 -0.000068953 -0.000174718 0.000093221 38 1 -0.000045222 0.000044659 -0.000057419 39 35 -0.000080629 -0.000023099 -0.000093011 40 8 -0.001282977 -0.001655372 0.000760432 41 6 0.000082226 0.000013397 -0.000095560 42 1 -0.000056585 0.000039141 -0.000002786 43 1 -0.000006384 -0.000031891 -0.000057318 44 1 0.000133597 0.000074765 0.000036058 45 1 0.001114866 0.001589271 -0.000592620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655372 RMS 0.000284552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05302 -0.00001 0.00055 0.00079 0.00093 Eigenvalues --- 0.00099 0.00136 0.00186 0.00193 0.00241 Eigenvalues --- 0.00278 0.00319 0.00372 0.00476 0.00524 Eigenvalues --- 0.00631 0.00755 0.00901 0.00959 0.01210 Eigenvalues --- 0.01245 0.01510 0.01733 0.01850 0.02114 Eigenvalues --- 0.02331 0.02421 0.02529 0.02624 0.03128 Eigenvalues --- 0.03185 0.03263 0.03971 0.04059 0.04216 Eigenvalues --- 0.04586 0.04883 0.04905 0.04988 0.05099 Eigenvalues --- 0.05351 0.05564 0.05601 0.05744 0.05906 Eigenvalues --- 0.06127 0.06145 0.06301 0.06423 0.06479 Eigenvalues --- 0.06798 0.07062 0.07361 0.07930 0.08249 Eigenvalues --- 0.09042 0.09280 0.09587 0.09890 0.10077 Eigenvalues --- 0.10521 0.10784 0.11230 0.11312 0.11767 Eigenvalues --- 0.12746 0.13009 0.13393 0.13424 0.14080 Eigenvalues --- 0.14819 0.14885 0.15824 0.16211 0.17481 Eigenvalues --- 0.18129 0.18513 0.19107 0.19206 0.19546 Eigenvalues --- 0.20946 0.23585 0.24121 0.25377 0.27646 Eigenvalues --- 0.29740 0.30861 0.32331 0.34527 0.35554 Eigenvalues --- 0.38163 0.40594 0.44402 0.49062 0.49749 Eigenvalues --- 0.51487 0.53022 0.57162 0.58520 0.61175 Eigenvalues --- 0.63572 0.65957 0.67475 0.68386 0.72854 Eigenvalues --- 0.73201 0.73529 0.75715 0.76740 0.78961 Eigenvalues --- 0.80946 0.81005 0.81998 0.83644 0.83980 Eigenvalues --- 0.84172 0.84882 0.85346 0.86161 0.87377 Eigenvalues --- 0.87768 0.89087 0.91062 0.92017 0.93000 Eigenvalues --- 0.95578 0.98906 1.17880 1.20128 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54439 0.45278 -0.26696 -0.21346 -0.21126 Z43 Z45 X4 Z23 Z3 1 -0.19696 -0.16154 -0.15038 -0.13594 0.13234 RFO step: Lambda0=8.477175039D-08 Lambda=-1.90233027D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 TrRot= -0.003060 0.002205 0.002418 -1.032897 -0.001135 1.032993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.54162 -0.00001 0.00000 0.00598 0.00261 -0.53901 Y1 2.44306 0.00006 0.00000 0.00303 0.00532 2.44838 Z1 0.14488 0.00001 0.00000 -0.00226 -0.00254 0.14234 X2 -2.86526 0.00004 0.00000 -0.00110 -0.00378 -2.86904 Y2 3.24979 -0.00001 0.00000 -0.00021 0.00056 3.25035 Z2 -1.19795 -0.00001 0.00000 0.00840 0.00598 -1.19197 X3 -2.58185 -0.00002 0.00000 -0.01019 -0.01166 -2.59351 Y3 2.94652 -0.00001 0.00000 0.00120 0.00002 2.94654 Z3 -3.22032 0.00004 0.00000 0.00690 0.00493 -3.21538 X4 -3.05297 -0.00001 0.00000 -0.00338 -0.00639 -3.05936 Y4 5.28733 0.00000 0.00000 -0.00062 0.00036 5.28769 Z4 -0.96231 -0.00001 0.00000 0.01016 0.00564 -0.95666 X5 -5.29105 -0.00005 0.00000 0.00538 0.00233 -5.28872 Y5 1.93161 -0.00007 0.00000 -0.00455 -0.00316 1.92845 Z5 -0.34049 0.00005 0.00000 0.01924 0.01671 -0.32378 X6 -5.39083 0.00005 0.00000 0.02450 0.02024 -5.37058 Y6 1.99429 0.00000 0.00000 -0.02149 -0.01810 1.97619 Z6 1.72488 -0.00012 0.00000 0.02096 0.01833 1.74321 X7 -5.01944 -0.00006 0.00000 -0.01896 -0.02214 -5.04159 Y7 -2.55989 0.00007 0.00000 -0.01503 -0.01268 -2.57257 Z7 0.65428 0.00002 0.00000 -0.01736 -0.01537 0.63891 X8 -4.36147 -0.00017 0.00000 -0.03896 -0.04327 -4.40474 Y8 -1.76617 -0.00013 0.00000 -0.03071 -0.02654 -1.79271 Z8 2.45237 -0.00018 0.00000 -0.00267 -0.00106 2.45131 X9 -2.97948 0.00013 0.00000 -0.00637 -0.00882 -2.98831 Y9 -4.39512 -0.00001 0.00000 -0.00503 -0.00342 -4.39854 Z9 -0.31286 -0.00003 0.00000 -0.00814 -0.00316 -0.31602 X10 -3.39778 0.00001 0.00000 0.00691 0.00565 -3.39213 Y10 -4.86354 0.00005 0.00000 -0.00827 -0.00862 -4.87216 Z10 -2.28618 0.00015 0.00000 -0.00948 -0.00429 -2.29047 X11 -0.34508 -0.00001 0.00000 -0.01030 -0.01296 -0.35805 Y11 -3.25494 -0.00004 0.00000 0.00269 0.00472 -3.25023 Z11 -0.15517 0.00004 0.00000 0.00536 0.01074 -0.14443 X12 1.83147 -0.00007 0.00000 -0.00277 -0.00478 1.82669 Y12 -4.91808 -0.00003 0.00000 0.00262 0.00403 -4.91405 Z12 -1.02204 0.00002 0.00000 0.02405 0.03233 -0.98971 X13 1.29259 0.00002 0.00000 0.00779 0.00686 1.29945 Y13 -5.97861 0.00005 0.00000 -0.00609 -0.00637 -5.98498 Z13 -2.70869 0.00010 0.00000 0.02625 0.03526 -2.67343 X14 3.83371 -0.00002 0.00000 -0.00192 -0.00369 3.83002 Y14 -2.98675 0.00004 0.00000 0.00196 0.00285 -2.98390 Z14 -1.75655 -0.00005 0.00000 0.02579 0.03335 -1.72320 X15 5.26759 -0.00007 0.00000 0.00638 0.00541 5.27300 Y15 -3.71227 0.00004 0.00000 -0.00166 -0.00186 -3.71413 Z15 -3.02391 0.00007 0.00000 0.03734 0.04645 -2.97746 X16 2.22000 0.00006 0.00000 0.00157 0.00034 2.22034 Y16 -0.95697 -0.00001 0.00000 -0.00664 -0.00714 -0.96411 Z16 -3.00424 -0.00004 0.00000 0.00807 0.01272 -2.99152 X17 1.93374 0.00001 0.00000 0.00857 0.00853 1.94228 Y17 -1.59064 0.00001 0.00000 -0.01886 -0.02128 -1.61192 Z17 -4.94870 0.00009 0.00000 0.01099 0.01611 -4.93259 X18 2.96667 0.00002 0.00000 -0.00004 -0.00149 2.96519 Y18 1.80826 0.00002 0.00000 -0.00668 -0.00718 1.80109 Z18 -3.05794 -0.00001 0.00000 -0.00725 -0.00486 -3.06280 X19 2.07515 0.00002 0.00000 -0.00207 -0.00265 2.07251 Y19 2.68614 -0.00002 0.00000 -0.01651 -0.01869 2.66745 Z19 -4.69120 0.00004 0.00000 -0.01139 -0.01037 -4.70156 X20 4.99951 0.00001 0.00000 -0.00029 -0.00164 4.99787 Y20 2.03881 -0.00001 0.00000 -0.00717 -0.00767 2.03114 Z20 -3.25996 -0.00003 0.00000 -0.01074 -0.00740 -3.26736 X21 2.07589 0.00003 0.00000 0.00083 -0.00214 2.07375 Y21 3.23105 0.00004 0.00000 0.00608 0.00781 3.23886 Z21 -0.68350 0.00000 0.00000 -0.01446 -0.01399 -0.69750 X22 3.37900 -0.00006 0.00000 0.00619 0.00235 3.38135 Y22 2.94384 0.00005 0.00000 0.02034 0.02370 2.96754 Z22 0.87048 -0.00016 0.00000 -0.01661 -0.01512 0.85537 X23 -0.17647 0.00008 0.00000 -0.00229 -0.00423 -0.18070 Y23 -1.05878 -0.00007 0.00000 -0.00034 0.00015 -1.05864 Z23 -1.74654 0.00001 0.00000 0.00130 0.00465 -1.74189 X24 -0.01350 -0.00006 0.00000 -0.02394 -0.02780 -0.04130 Y24 -2.67108 -0.00004 0.00000 0.00819 0.01216 -2.65892 Z24 1.80657 -0.00010 0.00000 0.00591 0.01090 1.81747 X25 -0.65845 0.00020 0.00000 0.01567 0.01151 -0.64694 Y25 1.13777 0.00002 0.00000 0.00561 0.00940 1.14717 Z25 1.69663 -0.00009 0.00000 0.00075 0.00168 1.69831 X26 -5.28098 -0.00003 0.00000 -0.00083 -0.00315 -5.28414 Y26 -0.61436 -0.00009 0.00000 0.00223 0.00279 -0.61156 Z26 -1.16609 0.00018 0.00000 -0.00162 -0.00168 -1.16777 X27 -7.55784 0.00005 0.00000 -0.02155 -0.02483 -7.58267 Y27 -3.83305 0.00007 0.00000 -0.02419 -0.02172 -3.85477 Z27 1.07525 -0.00004 0.00000 -0.05831 -0.05654 1.01872 X28 -7.45739 0.00000 0.00000 -0.03136 -0.03536 -7.49275 Y28 -5.24859 0.00003 0.00000 -0.04617 -0.04226 -5.29085 Z28 2.56714 -0.00007 0.00000 -0.07836 -0.07514 2.49200 X29 -8.94328 0.00002 0.00000 -0.02952 -0.03327 -8.97655 Y29 -2.41912 -0.00001 0.00000 -0.03439 -0.03150 -2.45062 Z29 1.64053 -0.00001 0.00000 -0.05220 -0.05261 1.58792 X30 -8.21555 0.00006 0.00000 -0.00227 -0.00445 -8.21999 Y30 -4.72626 0.00002 0.00000 -0.00269 -0.00199 -4.72825 Z30 -0.66411 0.00008 0.00000 -0.07737 -0.07512 -0.73923 X31 -7.59306 -0.00003 0.00000 -0.00384 -0.00641 -7.59947 Y31 3.24671 -0.00020 0.00000 0.00750 0.00763 3.25434 Z31 -1.43383 -0.00002 0.00000 0.05186 0.04669 -1.38714 X32 -9.30778 0.00017 0.00000 0.00177 -0.00106 -9.30885 Y32 2.29129 0.00007 0.00000 -0.00026 0.00031 2.29160 Z32 -0.81628 -0.00001 0.00000 0.05406 0.04883 -0.76745 X33 -7.67246 -0.00003 0.00000 -0.00042 -0.00354 -7.67600 Y33 5.20996 0.00006 0.00000 0.00032 0.00107 5.21103 Z33 -0.81666 0.00004 0.00000 0.07633 0.06920 -0.74746 X34 -7.52702 0.00001 0.00000 -0.01983 -0.02120 -7.54822 Y34 3.20888 0.00007 0.00000 0.03287 0.03099 3.23987 Z34 -3.49416 0.00010 0.00000 0.05074 0.04561 -3.44855 X35 -2.84058 -0.00078 0.00000 -0.01193 -0.01505 -2.85563 Y35 -6.59720 -0.00016 0.00000 -0.00210 0.00099 -6.59621 Z35 1.19115 -0.00016 0.00000 -0.00299 0.00421 1.19536 X36 -4.28101 0.00071 0.00000 0.05471 0.05193 -4.22908 Y36 -7.64112 0.00026 0.00000 -0.05751 -0.05495 -7.69607 Z36 0.85754 0.00013 0.00000 -0.08449 -0.07702 0.78052 X37 2.19789 -0.00007 0.00000 -0.01208 -0.01494 2.18296 Y37 6.55380 -0.00017 0.00000 0.00234 0.00337 6.55717 Z37 -1.38454 0.00009 0.00000 -0.03375 -0.03645 -1.42099 X38 2.44860 -0.00005 0.00000 -0.00845 -0.01118 2.43742 Y38 -6.24162 0.00004 0.00000 0.01002 0.01290 -6.22872 Z38 0.41553 -0.00006 0.00000 0.03313 0.04304 0.45857 X39 5.72044 -0.00008 0.00000 -0.02109 -0.02471 5.69573 Y39 -1.82508 -0.00002 0.00000 0.01888 0.02286 -1.80222 Z39 1.22344 -0.00009 0.00000 0.03126 0.03875 1.26219 X40 -0.92828 -0.00128 0.00000 0.01787 0.01251 -0.91577 Y40 4.92811 -0.00166 0.00000 0.01089 0.01608 4.94419 Z40 3.15421 0.00076 0.00000 -0.00313 -0.00606 3.14816 X41 0.01230 0.00008 0.00000 0.05223 0.04559 0.05790 Y41 3.96519 0.00001 0.00000 0.01945 0.02701 3.99220 Z41 5.49902 -0.00010 0.00000 -0.01294 -0.01437 5.48464 X42 2.01353 -0.00006 0.00000 0.05332 0.04683 2.06036 Y42 3.49190 0.00004 0.00000 0.02971 0.03731 3.52921 Z42 5.36195 0.00000 0.00000 -0.03589 -0.03571 5.32624 X43 -0.27594 -0.00001 0.00000 0.06254 0.05491 -0.22103 Y43 5.35936 -0.00003 0.00000 0.01960 0.02857 5.38794 Z43 6.98220 -0.00006 0.00000 -0.01109 -0.01404 6.96816 X44 -1.07641 0.00013 0.00000 0.06651 0.05978 -1.01663 Y44 2.27848 0.00007 0.00000 0.01389 0.02179 2.30027 Z44 5.93363 0.00004 0.00000 0.00187 0.00146 5.93509 X45 -0.13324 0.00111 0.00000 0.02446 0.01919 -0.11405 Y45 6.51379 0.00159 0.00000 0.00554 0.01040 6.52420 Z45 2.77002 -0.00059 0.00000 -0.02669 -0.03070 2.73933 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.077022 0.001800 NO RMS Displacement 0.025528 0.001200 NO Predicted change in Energy=-6.149278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285232 1.295626 0.075321 2 6 0 -1.518231 1.720009 -0.630764 3 1 0 -1.372425 1.559244 -1.701507 4 1 0 -1.618944 2.798126 -0.506244 5 6 0 -2.798672 1.020493 -0.171339 6 1 0 -2.841991 1.045757 0.922467 7 6 0 -2.667892 -1.361346 0.338097 8 1 0 -2.330888 -0.948664 1.297178 9 6 0 -1.581345 -2.327610 -0.167230 10 1 0 -1.795038 -2.578236 -1.212063 11 6 0 -0.189471 -1.719947 -0.076427 12 6 0 0.966643 -2.600402 -0.523734 13 1 0 0.687639 -3.167117 -1.414716 14 6 0 2.026762 -1.579010 -0.911878 15 1 0 2.790353 -1.965431 -1.575604 16 6 0 1.174952 -0.510185 -1.583044 17 1 0 1.027808 -0.852991 -2.610215 18 6 0 1.569109 0.953095 -1.620764 19 1 0 1.096723 1.411552 -2.487960 20 1 0 2.644759 1.074833 -1.729013 21 6 0 1.097381 1.713931 -0.369099 22 1 0 1.789334 1.570352 0.452640 23 8 0 -0.095624 -0.560208 -0.921770 24 1 0 -0.021857 -1.407039 0.961764 25 1 0 -0.342347 0.607058 0.898709 26 8 0 -2.796244 -0.323625 -0.617956 27 6 0 -4.012577 -2.039856 0.539081 28 1 0 -3.964992 -2.799797 1.318710 29 1 0 -4.750184 -1.296812 0.840291 30 1 0 -4.349832 -2.502084 -0.391182 31 6 0 -4.021464 1.722121 -0.734042 32 1 0 -4.926029 1.212661 -0.406117 33 1 0 -4.061962 2.757558 -0.395538 34 1 0 -3.994344 1.714467 -1.824892 35 8 0 -1.511137 -3.490565 0.632557 36 1 0 -2.237931 -4.072583 0.413031 37 17 0 1.155171 3.469906 -0.751956 38 1 0 1.289829 -3.296099 0.242667 39 35 0 3.014051 -0.953693 0.667924 40 8 0 -0.484606 2.616355 1.665933 41 6 0 0.030639 2.112583 2.902349 42 1 0 1.090296 1.867577 2.818525 43 1 0 -0.116966 2.851173 3.687391 44 1 0 -0.537976 1.217248 3.140714 45 1 0 -0.060354 3.452457 1.449588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482883 0.000000 3 H 2.099667 1.092518 0.000000 4 H 2.091534 1.089947 1.739038 0.000000 5 C 2.540456 1.529681 2.160057 2.159606 0.000000 6 H 2.705015 2.149298 3.050988 2.570575 1.094955 7 C 3.578494 3.428580 3.790523 4.372003 2.439218 8 H 3.273298 3.391045 4.024968 4.218724 2.500588 9 C 3.855720 4.074563 4.183931 5.137072 3.562540 10 H 4.352433 4.346199 4.187707 5.425353 3.878303 11 C 3.020907 3.729101 3.846214 4.758269 3.785095 12 C 4.135831 4.985179 4.915389 5.985790 5.235710 13 H 4.804452 5.418897 5.163777 6.459858 5.588955 14 C 3.818823 4.850724 4.693253 5.710957 5.530879 15 H 4.776952 5.747964 5.455997 6.578519 6.490370 16 C 2.853640 3.624064 3.284159 4.462093 4.486153 17 H 3.681404 4.125636 3.522180 4.976208 4.909176 18 C 2.536259 3.331655 3.004423 3.848373 4.602486 19 H 2.914387 3.222159 2.595576 3.636569 4.549040 20 H 3.448074 4.353491 4.046378 4.758578 5.662176 21 C 1.511326 2.628674 2.810548 2.927919 3.962220 22 H 2.126421 3.483697 3.825858 3.747432 4.662777 23 O 2.115245 2.703310 2.594279 3.711007 3.219973 24 H 2.856491 3.814932 4.209023 4.731717 3.858436 25 H 1.074874 2.227251 2.954461 2.899029 2.710989 26 O 3.067212 2.410378 2.597410 3.338239 1.416377 27 C 5.023307 4.661211 4.994413 5.498023 3.368085 28 H 5.644389 5.496884 5.902910 6.338070 4.263233 29 H 5.219358 4.659477 5.101670 5.327882 3.194009 30 H 5.582221 5.089345 5.203488 5.963490 3.855253 31 C 3.846608 2.505364 2.824876 2.642305 1.517939 32 H 4.666440 3.452674 3.798191 3.668860 2.148884 33 H 4.077088 2.757247 3.221043 2.445861 2.159529 34 H 4.188525 2.749019 2.629405 2.925007 2.155335 35 O 4.972019 5.361540 5.564860 6.391879 4.759584 36 H 5.722303 5.929722 6.077651 6.959515 5.157067 37 Cl 2.736173 3.197483 3.307721 2.864852 4.687175 38 H 4.857237 5.814587 5.868710 6.794218 5.959882 39 Br 4.036815 5.420041 5.583030 6.076138 6.195927 40 O 2.077047 2.673318 3.639417 2.457258 3.358161 41 C 2.959608 3.877628 4.844612 3.848325 4.318011 42 H 3.121598 4.327098 5.156622 4.388621 4.978042 43 H 3.936380 4.678625 5.682031 4.454810 5.043087 44 H 3.076793 3.929085 4.925482 4.119220 4.014866 45 H 2.567314 3.074841 3.903228 2.585079 4.005027 6 7 8 9 10 6 H 0.000000 7 C 2.483132 0.000000 8 H 2.092690 1.097140 0.000000 9 C 3.762482 1.539352 2.146579 0.000000 10 H 4.334242 2.155387 3.039562 1.095516 0.000000 11 C 3.960148 2.538306 2.658446 1.521451 2.145735 12 C 5.467327 3.935462 4.113110 2.587229 2.846256 13 H 5.972354 4.194371 4.624652 2.722000 2.559597 14 C 5.827433 4.863084 4.926091 3.759433 3.961656 15 H 6.857909 5.815463 5.959346 4.607215 4.640421 16 C 4.983409 4.379807 4.558383 3.592316 3.638036 17 H 5.573189 4.754910 5.153418 3.866569 3.591624 18 C 5.092584 5.210177 5.228867 4.775054 4.894366 19 H 5.222862 5.463323 5.625515 5.151618 5.090050 20 H 6.093899 6.199368 6.165179 5.645860 5.772690 21 C 4.199196 4.912711 4.649615 4.852872 5.243984 22 H 4.684560 5.336182 4.902542 5.190359 5.729725 23 O 3.677345 2.974164 3.173490 2.429075 2.654188 24 H 3.737768 2.718924 2.377863 2.134029 3.039967 25 H 2.537960 3.097912 2.556041 3.359110 4.088003 26 O 2.061602 1.416819 2.067600 2.386438 2.537449 27 C 3.322389 1.519522 2.143243 2.548052 2.876428 28 H 4.025720 2.170993 2.469302 2.848289 3.341048 29 H 3.022513 2.142965 2.486553 3.481261 3.819305 30 H 4.072645 2.159179 3.056110 2.783005 2.684514 31 C 2.143046 3.534036 3.757259 4.761909 4.866061 32 H 2.477137 3.504076 3.782499 4.876218 4.982324 33 H 2.481074 4.409878 4.426961 5.662554 5.854601 34 H 3.053370 3.987308 4.427943 4.990871 4.862078 35 O 4.736395 2.440976 2.752267 1.413172 2.077395 36 H 5.178979 2.746140 3.247958 1.952624 2.251702 37 Cl 4.965631 6.256598 5.989600 6.437515 6.745031 38 H 6.032062 4.406351 4.442075 3.057715 3.485394 39 Br 6.193207 5.706088 5.381854 4.868551 5.413024 40 O 2.928614 4.727789 4.031637 5.385732 6.081436 41 C 3.648294 5.091723 4.186241 5.633482 6.501174 42 H 4.442218 5.540979 4.685105 5.801034 6.658532 43 H 4.281366 5.955696 5.005330 6.619841 7.503270 44 H 3.202891 4.363525 3.362191 4.959550 5.910379 45 H 3.715854 5.586356 4.954636 6.191663 6.816361 11 12 13 14 15 11 C 0.000000 12 C 1.520489 0.000000 13 H 2.157462 1.092180 0.000000 14 C 2.372663 1.522415 2.137329 0.000000 15 H 3.344719 2.198986 2.427208 1.083017 0.000000 16 C 2.365390 2.352560 2.706491 1.522640 2.174240 17 H 2.941677 2.722240 2.626806 2.099848 2.326909 18 C 3.552848 3.767463 4.218481 2.668993 3.164059 19 H 4.156450 4.468880 4.720531 3.506062 3.886488 20 H 4.309837 4.216174 4.682226 2.844735 3.047612 21 C 3.678744 4.319083 5.008575 3.464364 4.226052 22 H 3.875777 4.361803 5.210025 3.440461 4.197330 23 O 1.438196 2.334360 2.766310 2.354268 3.275823 24 H 1.097199 2.146615 3.041203 2.781537 3.828651 25 H 2.527690 3.744944 4.545020 3.697269 4.749077 26 O 3.006366 4.399081 4.567025 4.992371 5.901075 27 C 3.885529 5.122150 5.213451 6.228264 7.124416 28 H 4.167378 5.268338 5.408652 6.508990 7.396479 29 H 4.671136 6.020135 6.176812 7.005478 7.946275 30 H 4.244928 5.319036 5.183243 6.464065 7.257624 31 C 5.192732 6.603760 6.822288 6.892759 7.791477 32 H 5.580670 7.019749 7.191175 7.509363 8.426774 33 H 5.928412 7.349221 7.661541 7.492996 8.405558 34 H 5.415662 6.702425 6.776361 6.923460 7.722429 35 O 2.320462 2.875551 3.021682 4.307673 5.069993 36 H 3.157634 3.648855 3.566440 5.114772 5.803310 37 Cl 5.403607 6.077522 6.686397 5.126090 5.735425 38 H 2.185040 1.084349 1.768102 2.196460 2.707095 39 Br 3.376944 2.885062 3.827378 1.965079 2.471249 40 O 4.682567 5.840833 6.656809 5.527492 6.498129 41 C 4.858995 5.901388 6.851564 5.671040 6.655695 42 H 4.784232 5.581113 6.590190 5.164478 6.073756 43 H 5.921716 6.973339 7.930869 6.736124 7.703979 44 H 4.370191 5.501502 6.440243 5.551617 6.591728 45 H 5.394364 6.448708 7.251379 5.937023 6.828750 16 17 18 19 20 16 C 0.000000 17 H 1.092816 0.000000 18 C 1.515905 2.129311 0.000000 19 H 2.125574 2.268888 1.088743 0.000000 20 H 2.166545 2.665999 1.087916 1.756643 0.000000 21 C 2.535028 3.408303 1.538851 2.140329 2.156893 22 H 2.974913 3.979145 2.174514 3.025237 2.395183 23 O 1.433230 2.049065 2.355846 2.786123 3.291610 24 H 2.951736 3.764014 3.843287 4.593068 4.528886 25 H 3.116011 4.040002 3.181375 3.766651 4.005812 26 O 4.091039 4.344273 4.657461 4.654348 5.726661 27 C 5.809800 6.060710 6.691629 6.868781 7.691922 28 H 6.330997 6.644890 7.304175 7.605732 8.245615 29 H 6.449695 6.744491 7.145091 7.252504 8.179926 30 H 5.992615 6.046704 6.963045 7.026948 7.969217 31 C 5.718980 5.970459 5.712458 5.419273 6.771076 32 H 6.447893 6.676313 6.612833 6.375514 7.686734 33 H 6.285983 6.621678 6.038727 5.727303 7.042004 34 H 5.632866 5.694786 5.619017 5.142993 6.670532 35 O 4.583299 4.890666 5.857600 6.369405 6.609942 36 H 5.321914 5.492800 6.624750 7.043537 7.411134 37 Cl 4.065983 4.707099 2.694533 2.693315 2.984943 38 H 3.332827 3.765151 4.648227 5.445695 4.982811 39 Br 2.940381 3.834252 3.310859 4.385218 3.161739 40 O 4.804710 5.710447 4.217411 4.605104 4.867738 41 C 5.320443 6.338559 4.916284 5.539261 5.418492 42 H 5.003471 6.072611 4.557721 5.326048 4.870820 43 H 6.383201 7.395348 5.884051 6.456045 6.334029 44 H 5.313383 6.309577 5.213565 5.864467 5.819306 45 H 5.140561 6.016892 4.281241 4.583493 4.803565 21 22 23 24 25 21 C 0.000000 22 H 1.083821 0.000000 23 O 2.626864 3.159329 0.000000 24 H 3.572722 3.521999 2.066462 0.000000 25 H 2.214796 2.381381 2.176586 2.040411 0.000000 26 O 4.401577 5.075515 2.727934 3.371428 3.031180 27 C 6.405262 6.833977 4.434633 4.062630 4.539392 28 H 6.989281 7.277399 5.000752 4.197082 4.990653 29 H 6.687391 7.150957 5.031140 4.731171 4.801787 30 H 6.888207 7.415263 4.706452 4.664864 5.233595 31 C 5.131844 5.932674 4.544941 5.353901 4.176738 32 H 6.044345 6.779492 5.171245 5.725804 4.804110 33 H 5.263903 6.030466 5.197724 5.958908 4.487233 34 H 5.295752 6.217624 4.603237 5.769740 4.688436 35 O 5.907153 6.044697 3.606467 2.582133 4.269358 36 H 6.724565 6.932759 4.325269 3.509590 5.072294 37 Cl 1.798157 2.336989 4.223167 5.301586 3.628105 38 H 5.050910 4.896524 3.280319 2.409599 4.281241 39 Br 3.444598 2.813731 3.514546 3.083602 3.708721 40 O 2.731009 2.781547 4.115589 4.110680 2.155492 41 C 3.463991 3.064000 4.667295 4.019498 2.533830 42 H 3.191332 2.484835 4.614147 3.925246 2.706856 43 H 4.384412 3.967126 5.734313 5.056724 3.586585 44 H 3.903828 3.573065 4.456322 3.449795 2.331778 45 H 2.769557 2.820916 4.661123 4.884072 2.911921 26 27 28 29 30 26 O 0.000000 27 C 2.400760 0.000000 28 H 3.353814 1.089768 0.000000 29 H 2.625158 1.089452 1.761923 0.000000 30 H 2.685283 1.092147 1.777769 1.769036 0.000000 31 C 2.387408 3.971573 4.966359 3.481884 4.250799 32 H 2.634584 3.508085 4.471961 2.807474 3.759196 33 H 3.338443 4.887856 5.816549 4.294047 5.267516 34 H 2.654422 4.436626 5.501061 4.091735 4.467796 35 O 3.639340 2.893181 2.639957 3.917541 3.175426 36 H 3.928019 2.701340 2.328729 3.768138 2.751972 37 Cl 5.479280 7.663542 8.355411 7.754357 8.130183 38 H 5.125648 5.457244 5.386773 6.390309 5.730445 39 Br 5.984146 7.111248 7.248356 7.773723 7.599078 40 O 4.382157 5.949510 6.447352 5.847197 6.735734 41 C 5.130197 6.259024 6.527208 6.223529 7.164567 42 H 5.631693 6.819327 7.042000 6.930943 7.680570 43 H 5.982799 7.000700 7.235428 6.839478 7.950426 44 H 4.647759 5.426792 5.585766 5.418038 6.390459 45 H 5.100846 6.827489 7.372517 6.702336 7.566018 31 32 33 34 35 31 C 0.000000 32 H 1.088726 0.000000 33 H 1.090117 1.770150 0.000000 34 H 1.091214 1.769963 1.770780 0.000000 35 O 5.944866 5.904292 6.826619 6.268790 0.000000 36 H 6.170524 5.985873 7.115596 6.448507 0.956644 37 Cl 5.463755 6.495826 5.277589 5.545291 7.581175 38 H 7.371996 7.706278 8.105290 7.569878 2.834649 39 Br 7.656628 8.300092 8.060663 7.902582 5.187899 40 O 4.366795 5.098038 4.131232 5.031651 6.278224 41 C 5.458511 6.026970 5.295416 6.221397 6.238933 42 H 6.226715 6.857361 6.137429 6.887548 6.344729 43 H 6.005742 6.524463 5.678210 6.834575 7.175887 44 H 5.234818 5.642255 5.224568 6.070498 5.422306 45 H 4.842799 5.668786 4.460969 5.405470 7.139879 36 37 38 39 40 36 H 0.000000 37 Cl 8.352214 0.000000 38 H 3.616219 6.840046 0.000000 39 Br 6.113572 5.003970 2.939499 0.000000 40 O 7.027503 3.043617 6.334936 5.097241 0.000000 41 C 7.042683 4.057196 6.157378 4.826536 1.431079 42 H 7.221427 3.914077 5.773942 4.035527 2.090324 43 H 7.947221 4.659287 7.185690 5.779052 2.067992 44 H 6.189703 4.805631 5.666556 4.841960 2.033550 45 H 7.902058 2.514876 6.987322 5.429284 0.962218 41 42 43 44 45 41 C 0.000000 42 H 1.090838 0.000000 43 H 1.087931 1.783219 0.000000 44 H 1.087090 1.782696 1.773644 0.000000 45 H 1.978398 2.389525 2.317867 2.843271 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184861 1.299505 0.079537 2 6 0 -1.396885 1.811109 -0.604715 3 1 0 -1.279051 1.647232 -1.678426 4 1 0 -1.421903 2.892813 -0.473281 5 6 0 -2.714742 1.197663 -0.128418 6 1 0 -2.739221 1.219239 0.966051 7 6 0 -2.738767 -1.190574 0.367094 8 1 0 -2.359533 -0.807576 1.322715 9 6 0 -1.728625 -2.225530 -0.160242 10 1 0 -1.975135 -2.454732 -1.202765 11 6 0 -0.297313 -1.714621 -0.088616 12 6 0 0.788978 -2.669057 -0.558625 13 1 0 0.458159 -3.210085 -1.447840 14 6 0 1.910109 -1.719913 -0.958552 15 1 0 2.635160 -2.153437 -1.636256 16 6 0 1.122825 -0.591543 -1.610776 17 1 0 0.936692 -0.917348 -2.637155 18 6 0 1.615205 0.841698 -1.647538 19 1 0 1.161749 1.336469 -2.504825 20 1 0 2.694838 0.890552 -1.772301 21 6 0 1.215977 1.625349 -0.384774 22 1 0 1.909226 1.430042 0.425121 23 8 0 -0.137766 -0.558901 -0.929606 24 1 0 -0.092627 -1.420105 0.948307 25 1 0 -0.275980 0.611485 0.900318 26 8 0 -2.810917 -0.140789 -0.581653 27 6 0 -4.123299 -1.777133 0.586114 28 1 0 -4.115522 -2.543226 1.361121 29 1 0 -4.803749 -0.987409 0.902701 30 1 0 -4.505713 -2.209717 -0.340933 31 6 0 -3.895451 1.984306 -0.668101 32 1 0 -4.827439 1.535666 -0.328332 33 1 0 -3.859983 3.018042 -0.323882 34 1 0 -3.885884 1.981386 -1.759268 35 8 0 -1.725447 -3.395357 0.632569 36 1 0 -2.493562 -3.925198 0.421773 37 17 0 1.387404 3.375584 -0.759821 38 1 0 1.075856 -3.389745 0.199084 39 35 0 2.962189 -1.172795 0.608396 40 8 0 -0.268953 2.621153 1.679630 41 6 0 0.229910 2.076034 2.905179 42 1 0 1.268963 1.759944 2.803279 43 1 0 0.145238 2.818225 3.696112 44 1 0 -0.394655 1.220083 3.148142 45 1 0 0.207906 3.427709 1.460690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2799762 0.2272745 0.1553078 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.0262685308 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2531.9793408392 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.20D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.75D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000205 -0.001244 0.007483 Ang= 0.87 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23536803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2801 2622. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2396 2296. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72686863 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025203 0.000055575 -0.000002938 2 6 0.000003925 -0.000009146 0.000005523 3 1 -0.000033419 -0.000011489 0.000046178 4 1 0.000010963 -0.000002690 -0.000000169 5 6 -0.000130798 -0.000007785 0.000103666 6 1 0.000025016 -0.000006178 -0.000278048 7 6 -0.000159183 0.000086990 0.000098898 8 1 -0.000288554 -0.000208813 -0.000334054 9 6 -0.000065177 0.000006310 0.000016001 10 1 0.000016019 0.000028030 0.000055615 11 6 -0.000002087 0.000001129 0.000024819 12 6 -0.000075286 -0.000027698 0.000033738 13 1 0.000009357 0.000037882 0.000085377 14 6 -0.000004881 0.000043156 -0.000050987 15 1 -0.000072959 0.000045956 0.000068876 16 6 0.000039982 -0.000034519 -0.000025568 17 1 0.000003866 0.000015009 0.000096922 18 6 0.000017891 0.000008842 -0.000000285 19 1 0.000016855 -0.000008726 0.000038385 20 1 0.000002332 0.000015048 -0.000007998 21 6 0.000017121 -0.000011368 -0.000008346 22 1 -0.000025532 0.000054770 -0.000190429 23 8 0.000107047 -0.000095724 0.000028515 24 1 -0.000041953 -0.000018639 -0.000061364 25 1 0.000210437 0.000015951 -0.000132819 26 8 -0.000113048 -0.000090375 0.000285738 27 6 0.000160011 -0.000048878 -0.000169646 28 1 0.000050459 0.000191042 -0.000228906 29 1 0.000026658 -0.000030696 -0.000043104 30 1 0.000133242 0.000190642 0.000362622 31 6 0.000148418 -0.000081651 -0.000053231 32 1 0.000049575 -0.000007418 -0.000010210 33 1 0.000016320 -0.000092213 -0.000018753 34 1 -0.000000157 0.000028080 0.000220586 35 8 0.000361038 0.000110832 0.000065489 36 1 -0.000265943 -0.000090524 -0.000068209 37 17 -0.000024807 -0.000107566 0.000036948 38 1 -0.000039908 0.000042829 -0.000054389 39 35 -0.000068095 -0.000045597 -0.000063977 40 8 -0.000142699 -0.000313466 0.000363394 41 6 0.000022127 -0.000055616 -0.000159966 42 1 -0.000215945 0.000057473 0.000022997 43 1 -0.000003180 -0.000001185 -0.000081579 44 1 0.000154996 0.000139849 0.000032001 45 1 0.000195161 0.000232567 -0.000047314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363394 RMS 0.000117130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00014 0.00056 0.00082 0.00092 Eigenvalues --- 0.00105 0.00135 0.00186 0.00198 0.00242 Eigenvalues --- 0.00278 0.00319 0.00372 0.00475 0.00524 Eigenvalues --- 0.00631 0.00756 0.00902 0.00959 0.01210 Eigenvalues --- 0.01244 0.01510 0.01732 0.01850 0.02115 Eigenvalues --- 0.02331 0.02421 0.02530 0.02623 0.03127 Eigenvalues --- 0.03186 0.03263 0.03971 0.04059 0.04215 Eigenvalues --- 0.04586 0.04883 0.04905 0.04988 0.05099 Eigenvalues --- 0.05351 0.05564 0.05601 0.05744 0.05906 Eigenvalues --- 0.06127 0.06145 0.06301 0.06422 0.06479 Eigenvalues --- 0.06798 0.07062 0.07362 0.07930 0.08250 Eigenvalues --- 0.09043 0.09280 0.09587 0.09890 0.10077 Eigenvalues --- 0.10521 0.10784 0.11232 0.11313 0.11767 Eigenvalues --- 0.12748 0.13014 0.13395 0.13426 0.14080 Eigenvalues --- 0.14819 0.14885 0.15825 0.16212 0.17482 Eigenvalues --- 0.18130 0.18513 0.19107 0.19204 0.19547 Eigenvalues --- 0.20947 0.23590 0.24122 0.25378 0.27646 Eigenvalues --- 0.29741 0.30862 0.32333 0.34528 0.35551 Eigenvalues --- 0.38163 0.40594 0.44403 0.49062 0.49750 Eigenvalues --- 0.51488 0.53022 0.57162 0.58521 0.61176 Eigenvalues --- 0.63572 0.65953 0.67476 0.68387 0.72854 Eigenvalues --- 0.73202 0.73530 0.75713 0.76737 0.78951 Eigenvalues --- 0.80952 0.81005 0.81997 0.83639 0.83983 Eigenvalues --- 0.84172 0.84882 0.85347 0.86167 0.87375 Eigenvalues --- 0.87772 0.89086 0.91062 0.92018 0.93001 Eigenvalues --- 0.95578 0.98906 1.17880 1.20133 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54439 0.45277 -0.26697 -0.21343 -0.21125 Z43 Z45 X4 Z23 Z3 1 -0.19698 -0.16159 -0.15042 -0.13593 0.13234 RFO step: Lambda0=1.491826575D-08 Lambda=-5.17182820D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 TrRot= -0.002481 0.001620 0.000738 -0.813326 -0.001120 0.813678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.53901 -0.00003 0.00000 0.01211 0.00867 -0.53035 Y1 2.44838 0.00006 0.00000 0.00263 0.00417 2.45255 Z1 0.14234 0.00000 0.00000 -0.00622 -0.00789 0.13445 X2 -2.86904 0.00000 0.00000 0.00087 -0.00184 -2.87088 Y2 3.25035 -0.00001 0.00000 -0.00384 -0.00419 3.24616 Z2 -1.19197 0.00001 0.00000 0.00949 0.00538 -1.18659 X3 -2.59351 -0.00003 0.00000 -0.01246 -0.01351 -2.60702 Y3 2.94654 -0.00001 0.00000 -0.00421 -0.00612 2.94042 Z3 -3.21538 0.00005 0.00000 0.00763 0.00397 -3.21141 X4 -3.05936 0.00001 0.00000 -0.00147 -0.00508 -3.06444 Y4 5.28769 0.00000 0.00000 -0.00409 -0.00432 5.28337 Z4 -0.95666 0.00000 0.00000 0.00948 0.00357 -0.95310 X5 -5.28872 -0.00013 0.00000 0.00894 0.00602 -5.28271 Y5 1.92845 -0.00001 0.00000 -0.00809 -0.00857 1.91988 Z5 -0.32378 0.00010 0.00000 0.02539 0.02050 -0.30328 X6 -5.37058 0.00003 0.00000 0.03409 0.02957 -5.34102 Y6 1.97619 -0.00001 0.00000 -0.02920 -0.02802 1.94817 Z6 1.74321 -0.00028 0.00000 0.02707 0.02211 1.76532 X7 -5.04159 -0.00016 0.00000 -0.01479 -0.01683 -5.05842 Y7 -2.57257 0.00009 0.00000 -0.01955 -0.01921 -2.59178 Z7 0.63891 0.00010 0.00000 -0.02094 -0.02198 0.61693 X8 -4.40474 -0.00029 0.00000 -0.03007 -0.03378 -4.43852 Y8 -1.79271 -0.00021 0.00000 -0.03900 -0.03695 -1.82967 Z8 2.45131 -0.00033 0.00000 -0.00792 -0.00910 2.44221 X9 -2.98831 -0.00007 0.00000 -0.00524 -0.00591 -2.99422 Y9 -4.39854 0.00001 0.00000 -0.00656 -0.00627 -4.40482 Z9 -0.31602 0.00002 0.00000 -0.02450 -0.02248 -0.33850 X10 -3.39213 0.00002 0.00000 0.00736 0.00838 -3.38375 Y10 -4.87216 0.00003 0.00000 0.00744 0.00598 -4.86618 Z10 -2.29047 0.00006 0.00000 -0.03093 -0.02883 -2.31930 X11 -0.35805 0.00000 0.00000 -0.00955 -0.01077 -0.36882 Y11 -3.25023 0.00000 0.00000 0.00047 0.00184 -3.24839 Z11 -0.14443 0.00002 0.00000 -0.00195 0.00115 -0.14327 X12 1.82669 -0.00008 0.00000 0.00092 0.00091 1.82760 Y12 -4.91405 -0.00003 0.00000 0.00134 0.00281 -4.91123 Z12 -0.98971 0.00003 0.00000 0.02261 0.02875 -0.96096 X13 1.29945 0.00001 0.00000 0.01656 0.01823 1.31768 Y13 -5.98498 0.00004 0.00000 -0.00705 -0.00712 -5.99210 Z13 -2.67343 0.00009 0.00000 0.02314 0.02977 -2.64366 X14 3.83002 0.00000 0.00000 0.00281 0.00268 3.83270 Y14 -2.98390 0.00004 0.00000 0.00221 0.00381 -2.98009 Z14 -1.72320 -0.00005 0.00000 0.03075 0.03686 -1.68634 X15 5.27300 -0.00007 0.00000 0.01640 0.01748 5.29049 Y15 -3.71413 0.00005 0.00000 -0.00037 0.00073 -3.71339 Z15 -2.97746 0.00007 0.00000 0.04778 0.05561 -2.92185 X16 2.22034 0.00004 0.00000 0.00833 0.00849 2.22883 Y16 -0.96411 -0.00003 0.00000 -0.00893 -0.00896 -0.97307 Z16 -2.99152 -0.00003 0.00000 0.00681 0.01006 -2.98146 X17 1.94228 0.00000 0.00000 0.01986 0.02174 1.96402 Y17 -1.61192 0.00002 0.00000 -0.02445 -0.02615 -1.63806 Z17 -4.93259 0.00010 0.00000 0.01021 0.01379 -4.91880 X18 2.96519 0.00002 0.00000 0.00478 0.00404 2.96922 Y18 1.80109 0.00001 0.00000 -0.00840 -0.00824 1.79285 Z18 -3.06280 0.00000 0.00000 -0.01234 -0.01078 -3.07358 X19 2.07251 0.00002 0.00000 0.00281 0.00303 2.07554 Y19 2.66745 -0.00001 0.00000 -0.02184 -0.02333 2.64412 Z19 -4.70156 0.00004 0.00000 -0.01844 -0.01826 -4.71982 X20 4.99787 0.00000 0.00000 0.00445 0.00378 5.00165 Y20 2.03114 0.00002 0.00000 -0.00762 -0.00691 2.02423 Z20 -3.26736 -0.00001 0.00000 -0.01537 -0.01242 -3.27978 X21 2.07375 0.00002 0.00000 0.00413 0.00106 2.07481 Y21 3.23886 -0.00001 0.00000 0.00916 0.01092 3.24978 Z21 -0.69750 -0.00001 0.00000 -0.02287 -0.02318 -0.72067 X22 3.38135 -0.00003 0.00000 0.01172 0.00754 3.38889 Y22 2.96754 0.00005 0.00000 0.03011 0.03359 3.00113 Z22 0.85537 -0.00019 0.00000 -0.02577 -0.02487 0.83050 X23 -0.18070 0.00011 0.00000 0.00203 0.00126 -0.17944 Y23 -1.05864 -0.00010 0.00000 -0.00250 -0.00236 -1.06100 Z23 -1.74189 0.00003 0.00000 -0.00476 -0.00330 -1.74519 X24 -0.04130 -0.00004 0.00000 -0.02923 -0.03217 -0.07348 Y24 -2.65892 -0.00002 0.00000 0.00538 0.00845 -2.65047 Z24 1.81747 -0.00006 0.00000 -0.00022 0.00263 1.82010 X25 -0.64694 0.00021 0.00000 0.02903 0.02484 -0.62210 Y25 1.14717 0.00002 0.00000 0.00356 0.00634 1.15352 Z25 1.69831 -0.00013 0.00000 -0.00419 -0.00487 1.69345 X26 -5.28414 -0.00011 0.00000 -0.00247 -0.00384 -5.28797 Y26 -0.61156 -0.00009 0.00000 0.00015 -0.00104 -0.61261 Z26 -1.16777 0.00029 0.00000 -0.00052 -0.00335 -1.17112 X27 -7.58267 0.00016 0.00000 -0.01619 -0.01805 -7.60072 Y27 -3.85477 -0.00005 0.00000 -0.02471 -0.02498 -3.87975 Z27 1.01872 -0.00017 0.00000 -0.05294 -0.05489 0.96383 X28 -7.49275 0.00005 0.00000 -0.02756 -0.03003 -7.52278 Y28 -5.29085 0.00019 0.00000 -0.03505 -0.03410 -5.32495 Z28 2.49200 -0.00023 0.00000 -0.06275 -0.06346 2.42854 X29 -8.97655 0.00003 0.00000 -0.02152 -0.02431 -9.00085 Y29 -2.45062 -0.00003 0.00000 -0.03067 -0.03097 -2.48158 Z29 1.58792 -0.00004 0.00000 -0.05206 -0.05622 1.53170 X30 -8.21999 0.00013 0.00000 -0.00288 -0.00307 -8.22306 Y30 -4.72825 0.00019 0.00000 -0.01116 -0.01309 -4.74134 Z30 -0.73923 0.00036 0.00000 -0.06340 -0.06513 -0.80436 X31 -7.59947 0.00015 0.00000 -0.00250 -0.00511 -7.60457 Y31 3.25434 -0.00008 0.00000 0.00805 0.00591 3.26025 Z31 -1.38714 -0.00005 0.00000 0.06830 0.06053 -1.32661 X32 -9.30885 0.00005 0.00000 0.00525 0.00251 -9.30634 Y32 2.29160 -0.00001 0.00000 -0.00833 -0.01056 2.28104 Z32 -0.76745 -0.00001 0.00000 0.06290 0.05462 -0.71283 X33 -7.67600 0.00002 0.00000 -0.00299 -0.00681 -7.68281 Y33 5.21103 -0.00009 0.00000 -0.00476 -0.00637 5.20466 Z33 -0.74746 -0.00002 0.00000 0.10936 0.09995 -0.64751 X34 -7.54822 0.00000 0.00000 -0.01912 -0.02016 -7.56837 Y34 3.23987 0.00003 0.00000 0.05119 0.04739 3.28727 Z34 -3.44855 0.00022 0.00000 0.06718 0.05942 -3.38912 X35 -2.85563 0.00036 0.00000 -0.00375 -0.00479 -2.86042 Y35 -6.59621 0.00011 0.00000 -0.01860 -0.01705 -6.61326 Z35 1.19536 0.00007 0.00000 -0.04188 -0.03795 1.15741 X36 -4.22908 -0.00027 0.00000 -0.03915 -0.03953 -4.26860 Y36 -7.69607 -0.00009 0.00000 0.01384 0.01459 -7.68148 Z36 0.78052 -0.00007 0.00000 -0.00672 -0.00301 0.77750 X37 2.18296 -0.00002 0.00000 -0.01649 -0.02015 2.16281 Y37 6.55717 -0.00011 0.00000 0.00401 0.00519 6.56237 Z37 -1.42099 0.00004 0.00000 -0.04964 -0.05257 -1.47356 X38 2.43742 -0.00004 0.00000 -0.00830 -0.00897 2.42845 Y38 -6.22872 0.00004 0.00000 0.00869 0.01157 -6.21716 Z38 0.45857 -0.00005 0.00000 0.03303 0.04070 0.49928 X39 5.69573 -0.00007 0.00000 -0.02920 -0.03206 5.66367 Y39 -1.80222 -0.00005 0.00000 0.02205 0.02673 -1.77549 Z39 1.26219 -0.00006 0.00000 0.04313 0.04968 1.31187 X40 -0.91577 -0.00014 0.00000 0.02307 0.01643 -0.89935 Y40 4.94419 -0.00031 0.00000 0.00885 0.01271 4.95691 Z40 3.14816 0.00036 0.00000 -0.00590 -0.00988 3.13828 X41 0.05790 0.00002 0.00000 0.03946 0.03135 0.08925 Y41 3.99220 -0.00006 0.00000 0.02096 0.02707 4.01927 Z41 5.48464 -0.00016 0.00000 -0.00830 -0.01076 5.47389 X42 2.06036 -0.00022 0.00000 0.04035 0.03253 2.09289 Y42 3.52921 0.00006 0.00000 0.03027 0.03695 3.56615 Z42 5.32624 0.00002 0.00000 -0.01650 -0.01705 5.30919 X43 -0.22103 0.00000 0.00000 0.04011 0.03037 -0.19066 Y43 5.38794 0.00000 0.00000 0.02467 0.03189 5.41983 Z43 6.96816 -0.00008 0.00000 -0.01192 -0.01573 6.95243 X44 -1.01663 0.00015 0.00000 0.05066 0.04280 -0.97383 Y44 2.30027 0.00014 0.00000 0.01721 0.02332 2.32358 Z44 5.93509 0.00003 0.00000 0.00335 0.00145 5.93654 X45 -0.11405 0.00020 0.00000 0.01995 0.01308 -0.10097 Y45 6.52420 0.00023 0.00000 0.00908 0.01288 6.53708 Z45 2.73933 -0.00005 0.00000 -0.01793 -0.02258 2.71675 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.099953 0.001800 NO RMS Displacement 0.025561 0.001200 NO Predicted change in Energy=-2.429682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280647 1.297835 0.071148 2 6 0 -1.519205 1.717791 -0.627917 3 1 0 -1.379574 1.556004 -1.699404 4 1 0 -1.621634 2.795840 -0.504357 5 6 0 -2.795488 1.015958 -0.160489 6 1 0 -2.826344 1.030929 0.934168 7 6 0 -2.676799 -1.371509 0.326466 8 1 0 -2.348765 -0.968219 1.292363 9 6 0 -1.584472 -2.330928 -0.179127 10 1 0 -1.790605 -2.575071 -1.227320 11 6 0 -0.195171 -1.718973 -0.075816 12 6 0 0.967127 -2.598913 -0.508520 13 1 0 0.697284 -3.170883 -1.398964 14 6 0 2.028178 -1.576997 -0.892370 15 1 0 2.799604 -1.965042 -1.546174 16 6 0 1.179445 -0.514924 -1.577721 17 1 0 1.039315 -0.866826 -2.602916 18 6 0 1.571245 0.948735 -1.626468 19 1 0 1.098327 1.399206 -2.497623 20 1 0 2.646758 1.071178 -1.735587 21 6 0 1.097944 1.719709 -0.381363 22 1 0 1.793325 1.588130 0.439482 23 8 0 -0.094956 -0.561459 -0.923515 24 1 0 -0.038883 -1.402566 0.963153 25 1 0 -0.329203 0.610414 0.896133 26 8 0 -2.798275 -0.324177 -0.619729 27 6 0 -4.022129 -2.053073 0.510037 28 1 0 -3.980884 -2.817840 1.285128 29 1 0 -4.763046 -1.313198 0.810540 30 1 0 -4.351458 -2.509010 -0.425648 31 6 0 -4.024166 1.725250 -0.702010 32 1 0 -4.924701 1.207072 -0.377211 33 1 0 -4.065566 2.754189 -0.342645 34 1 0 -4.005009 1.739547 -1.793448 35 8 0 -1.513672 -3.499587 0.612473 36 1 0 -2.258848 -4.064862 0.411438 37 17 0 1.144508 3.472654 -0.779776 38 1 0 1.285081 -3.289978 0.264205 39 35 0 2.997085 -0.939547 0.694213 40 8 0 -0.475913 2.623082 1.660705 41 6 0 0.047229 2.126906 2.896657 42 1 0 1.107508 1.887128 2.809505 43 1 0 -0.100895 2.868048 3.679068 44 1 0 -0.515330 1.229588 3.141483 45 1 0 -0.053433 3.459273 1.437640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482930 0.000000 3 H 2.099796 1.092591 0.000000 4 H 2.091285 1.089930 1.738943 0.000000 5 C 2.541168 1.529692 2.159797 2.159667 0.000000 6 H 2.701225 2.149536 3.050336 2.575964 1.095195 7 C 3.596127 3.434334 3.789100 4.378406 2.439511 8 H 3.302042 3.404453 4.032580 4.233800 2.499460 9 C 3.864003 4.074040 4.178692 5.137208 3.559291 10 H 4.354927 4.342995 4.178228 5.421984 3.878583 11 C 3.021594 3.724142 3.842437 4.754154 3.774740 12 C 4.132505 4.982975 4.918185 5.983733 5.229310 13 H 4.804895 5.422774 5.171757 6.463706 5.591325 14 C 3.810996 4.848659 4.698911 5.709061 5.525108 15 H 4.769700 5.749658 5.466880 6.580177 6.489341 16 C 2.852495 3.629030 3.294256 4.467584 4.489124 17 H 3.684925 4.138465 3.540828 4.989962 4.920979 18 C 2.536389 3.337579 3.013540 3.855568 4.606731 19 H 2.917264 3.232455 2.608012 3.649915 4.557506 20 H 3.447515 4.358932 4.055578 4.765454 5.665865 21 C 1.511045 2.628737 2.811071 2.927334 3.962684 22 H 2.126335 3.482672 3.826637 3.743172 4.663105 23 O 2.116792 2.703858 2.595361 3.711859 3.219212 24 H 2.854170 3.802564 4.199976 4.720731 3.835453 25 H 1.074945 2.228255 2.955373 2.899627 2.713573 26 O 3.073545 2.409506 2.591040 3.336510 1.416640 27 C 5.041815 4.666796 4.989005 5.504846 3.372418 28 H 5.666065 5.503777 5.899556 6.346789 4.265323 29 H 5.239857 4.666751 5.097061 5.336818 3.199867 30 H 5.595567 5.091996 5.194121 5.966538 3.862221 31 C 3.846348 2.506068 2.831485 2.637687 1.518549 32 H 4.666530 3.452693 3.799720 3.667506 2.148730 33 H 4.076494 2.763956 3.238980 2.449631 2.160492 34 H 4.188401 2.745571 2.633523 2.908262 2.157099 35 O 4.982835 5.362802 5.560734 6.394636 4.757171 36 H 5.726045 5.921690 6.068188 6.950824 5.140993 37 Cl 2.735869 3.193426 3.300038 2.861026 4.684276 38 H 4.851474 5.808413 5.868534 6.787994 5.947478 39 Br 4.017165 5.404290 5.577842 6.059889 6.173202 40 O 2.078726 2.673163 3.639449 2.455608 3.358574 41 C 2.962831 3.878623 4.846181 3.847008 4.319883 42 H 3.126154 4.329453 5.159988 4.388126 4.981283 43 H 3.938905 4.678121 5.681940 4.451843 5.043141 44 H 3.080048 3.931219 4.928250 4.119369 4.018430 45 H 2.567244 3.073722 3.901554 2.582778 4.005330 6 7 8 9 10 6 H 0.000000 7 C 2.482615 0.000000 8 H 2.086379 1.096908 0.000000 9 C 3.752833 1.539248 2.146253 0.000000 10 H 4.329899 2.155956 3.040118 1.095812 0.000000 11 C 3.937652 2.537920 2.659608 1.521618 2.145758 12 C 5.444954 3.934706 4.110655 2.586692 2.849970 13 H 5.959421 4.195151 4.623136 2.720283 2.563991 14 C 5.805507 4.864627 4.929636 3.758773 3.961244 15 H 6.839535 5.818080 5.962941 4.606823 4.641533 16 C 4.974494 4.385234 4.570681 3.590707 3.631554 17 H 5.572770 4.758727 5.163581 3.860390 3.580337 18 C 5.089440 5.219517 5.249835 4.775933 4.886570 19 H 5.226458 5.468447 5.643681 5.146526 5.074887 20 H 6.089668 6.209592 6.187316 5.648026 5.765731 21 C 4.195840 4.930044 4.680398 4.862501 5.244473 22 H 4.679373 5.362298 4.941583 5.210682 5.740647 23 O 3.667038 2.980695 3.186726 2.429772 2.649935 24 H 3.700362 2.713841 2.373309 2.134363 3.039979 25 H 2.532586 3.124700 2.593784 3.373926 4.097812 26 O 2.061964 1.416667 2.067110 2.386314 2.539899 27 C 3.334796 1.519257 2.142216 2.548396 2.875863 28 H 4.033505 2.170610 2.466772 2.850248 3.341953 29 H 3.043194 2.142465 2.485943 3.481170 3.818455 30 H 4.087327 2.159645 3.055548 2.783648 2.684215 31 C 2.143348 3.530309 3.746901 4.762152 4.874167 32 H 2.480694 3.492465 3.762288 4.869683 4.984962 33 H 2.477003 4.404290 4.413272 5.660475 5.861664 34 H 3.054714 3.992098 4.426892 5.003379 4.882624 35 O 4.727809 2.442003 2.750901 1.413297 2.077561 36 H 5.153871 2.726912 3.220762 1.951941 2.263682 37 Cl 4.966618 6.268339 6.018145 6.441248 6.737222 38 H 6.001908 4.402373 4.433115 3.057884 3.492218 39 Br 6.152454 5.702174 5.379287 4.867169 5.411951 40 O 2.930415 4.751931 4.067025 5.399639 6.090147 41 C 3.648280 5.124951 4.230171 5.656428 6.518697 42 H 4.441301 5.577202 4.732922 5.828437 6.678790 43 H 4.282237 5.987409 5.046408 6.641989 7.520326 44 H 3.201951 4.400224 3.407504 4.984655 5.931964 45 H 3.720130 5.608316 4.989222 6.203583 6.821516 11 12 13 14 15 11 C 0.000000 12 C 1.520679 0.000000 13 H 2.157601 1.092179 0.000000 14 C 2.372804 1.522329 2.137380 0.000000 15 H 3.345323 2.199203 2.428060 1.083114 0.000000 16 C 2.365380 2.351867 2.705282 1.522515 2.174570 17 H 2.938766 2.718792 2.622054 2.099562 2.328390 18 C 3.555477 3.768365 4.217443 2.669646 3.163133 19 H 4.154675 4.467516 4.717372 3.507028 3.888157 20 H 4.314666 4.218581 4.680689 2.847189 3.045960 21 C 3.686467 4.322474 5.011381 3.463341 4.222538 22 H 3.893145 4.371801 5.218180 3.441949 4.192906 23 O 1.438219 2.334836 2.768175 2.353717 3.276619 24 H 1.097267 2.146887 3.041132 2.783188 3.830158 25 H 2.527586 3.735412 4.540854 3.679777 4.731519 26 O 3.002906 4.400573 4.574918 4.993850 5.906521 27 C 3.885930 5.121335 5.212163 6.228934 7.125433 28 H 4.170288 5.267629 5.405021 6.510762 7.397200 29 H 4.670735 6.018959 6.176416 7.006442 7.948125 30 H 4.245146 5.319990 5.184131 6.464227 7.258731 31 C 5.188063 6.606726 6.837394 6.897242 7.803506 32 H 5.569653 7.015440 7.198416 7.507260 8.431706 33 H 5.921176 7.349232 7.675091 7.496338 8.417255 34 H 5.424619 6.722753 6.810250 6.943397 7.751638 35 O 2.320080 2.867438 3.007034 4.301815 5.061515 36 H 3.162178 3.660907 3.579870 5.125230 5.816307 37 Cl 5.407707 6.080211 6.687301 5.127624 5.735438 38 H 2.185135 1.084330 1.768000 2.196399 2.706790 39 Br 3.375048 2.884579 3.827446 1.965292 2.471836 40 O 4.684844 5.835849 6.656426 5.516279 6.485674 41 C 4.866738 5.897017 6.851387 5.656835 6.637647 42 H 4.798543 5.581538 6.592645 5.152831 6.055934 43 H 5.928643 6.968804 7.930460 6.722308 7.686014 44 H 4.375788 5.493416 6.438186 5.533383 6.570280 45 H 5.396746 6.444432 7.250440 5.926725 6.816610 16 17 18 19 20 16 C 0.000000 17 H 1.092931 0.000000 18 C 1.515976 2.129006 0.000000 19 H 2.125251 2.269244 1.088801 0.000000 20 H 2.166483 2.663080 1.087946 1.756685 0.000000 21 C 2.536040 3.410117 1.539058 2.140392 2.157160 22 H 2.978052 3.981398 2.174004 3.024120 2.393013 23 O 1.433265 2.049441 2.356068 2.783155 3.292713 24 H 2.954365 3.763825 3.850619 4.595666 4.540405 25 H 3.108433 4.037131 3.176426 3.765317 3.999325 26 O 4.095898 4.353687 4.661172 4.656182 5.730666 27 C 5.812143 6.059362 6.697861 6.869011 7.699209 28 H 6.334692 6.642721 7.313728 7.608618 8.256805 29 H 6.454009 6.746727 7.153922 7.256498 8.189823 30 H 5.991205 6.041332 6.962498 7.019073 7.969235 31 C 5.732610 5.997595 5.724178 5.437873 6.782132 32 H 6.455005 6.695095 6.620022 6.388264 7.693545 33 H 6.302590 6.654350 6.056525 5.757230 7.058902 34 H 5.657539 5.735297 5.634526 5.162919 6.685512 35 O 4.577995 4.877284 5.858083 6.363443 6.611691 36 H 5.327351 5.494692 6.630145 7.041966 7.419811 37 Cl 4.066782 4.708078 2.696137 2.693013 2.989551 38 H 3.332383 3.761975 4.650078 5.445275 4.987286 39 Br 2.940375 3.835260 3.314241 4.388948 3.173275 40 O 4.803613 5.714354 4.218981 4.611702 4.867677 41 C 5.318011 6.339714 4.916235 5.543700 5.415699 42 H 5.002277 6.073155 4.557794 5.329518 4.867538 43 H 6.381034 7.396803 5.884600 6.461203 6.332206 44 H 5.309093 6.309516 5.212104 5.867894 5.814611 45 H 5.138738 6.019579 4.281487 4.588760 4.802437 21 22 23 24 25 21 C 0.000000 22 H 1.083815 0.000000 23 O 2.630716 3.169243 0.000000 24 H 3.584509 3.546193 2.066427 0.000000 25 H 2.213432 2.381089 2.176988 2.034912 0.000000 26 O 4.406223 5.085433 2.730663 3.358970 3.044275 27 C 6.422120 6.861694 4.438769 4.061369 4.569566 28 H 7.011494 7.312263 5.006975 4.200719 5.023845 29 H 6.705995 7.179233 5.036181 4.727472 4.833899 30 H 6.897826 7.435951 4.707296 4.663828 5.258940 31 C 5.132139 5.930009 4.551571 5.332775 4.177281 32 H 6.044424 6.778205 5.172290 5.698948 4.805831 33 H 5.266258 6.024783 5.205446 5.932781 4.482270 34 H 5.294762 6.215270 4.619516 5.762108 4.692583 35 O 5.920245 6.070504 3.606190 2.587561 4.286670 36 H 6.734823 6.955373 4.328782 3.510050 5.081010 37 Cl 1.798254 2.336447 4.222677 5.310931 3.629451 38 H 5.054577 4.907644 3.280243 2.409093 4.268290 39 Br 3.440239 2.811241 3.510087 3.082827 3.675234 40 O 2.731877 2.777041 4.118813 4.108944 2.157991 41 C 3.466299 3.062163 4.673461 4.025299 2.538414 42 H 3.195271 2.485307 4.623520 3.942755 2.712034 43 H 4.386684 3.964994 5.739802 5.061441 3.590789 44 H 3.905549 3.572009 4.461924 3.449690 2.336582 45 H 2.767765 2.812119 4.662946 4.884960 2.912950 26 27 28 29 30 26 O 0.000000 27 C 2.400682 0.000000 28 H 3.353417 1.089649 0.000000 29 H 2.623768 1.089347 1.760954 0.000000 30 H 2.687665 1.091715 1.777485 1.768483 0.000000 31 C 2.389504 3.967971 4.958857 3.473604 4.255873 32 H 2.631582 3.497198 4.455792 2.790815 3.760348 33 H 3.340529 4.882491 5.805542 4.284851 5.271611 34 H 2.663228 4.437376 5.499817 4.083458 4.476733 35 O 3.640297 2.897457 2.646579 3.921475 3.179933 36 H 3.917526 2.676971 2.298653 3.741917 2.738686 37 Cl 5.476045 7.674074 8.372801 7.767412 8.130889 38 H 5.123583 5.454983 5.384755 6.386390 5.732048 39 Br 5.974221 7.109376 7.250464 7.769993 7.597262 40 O 4.390908 5.980477 6.483018 5.881886 6.760997 41 C 5.144868 6.303004 6.578240 6.270961 7.202630 42 H 5.648420 6.864832 7.095928 6.978636 7.719621 43 H 5.995483 7.045301 7.287976 6.888173 7.989289 44 H 4.666126 5.477044 5.642499 5.471942 6.435636 45 H 5.106996 6.855432 7.406098 6.734255 7.587177 31 32 33 34 35 31 C 0.000000 32 H 1.088561 0.000000 33 H 1.090675 1.769993 0.000000 34 H 1.091699 1.770618 1.771438 0.000000 35 O 5.943852 5.896375 6.821593 6.280426 0.000000 36 H 6.154796 5.960036 7.094527 6.449943 0.956681 37 Cl 5.456616 6.490779 5.277513 5.527089 7.590548 38 H 7.367102 7.693911 8.095038 7.583872 2.828116 39 Br 7.638622 8.277114 8.037400 7.899072 5.187236 40 O 4.356446 5.094104 4.112931 5.016605 6.297842 41 C 5.448669 6.023653 5.272726 6.210295 6.269875 42 H 6.220211 6.856032 6.119521 6.880900 6.380770 43 H 5.990984 6.517772 5.648518 6.816455 7.207407 44 H 5.227815 5.641300 5.202666 6.065596 5.455059 45 H 4.832355 5.665275 4.445645 5.386310 7.158138 36 37 38 39 40 36 H 0.000000 37 Cl 8.355595 0.000000 38 H 3.630641 6.844184 0.000000 39 Br 6.121470 5.007215 2.939455 0.000000 40 O 7.033357 3.050162 6.325788 5.068348 0.000000 41 C 7.059199 4.065860 6.148554 4.791195 1.430890 42 H 7.246327 3.924054 5.771699 4.004379 2.090118 43 H 7.962374 4.668819 7.176594 5.744965 2.067471 44 H 6.206786 4.812762 5.652139 4.799097 2.033736 45 H 7.907563 2.520352 6.980040 5.404439 0.963049 41 42 43 44 45 41 C 0.000000 42 H 1.090542 0.000000 43 H 1.087841 1.782858 0.000000 44 H 1.087011 1.782182 1.773501 0.000000 45 H 1.978400 2.387769 2.318577 2.843928 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153646 1.301695 0.076964 2 6 0 -1.364995 1.831820 -0.594367 3 1 0 -1.260563 1.667525 -1.669475 4 1 0 -1.372247 2.913623 -0.461712 5 6 0 -2.687412 1.237910 -0.106064 6 1 0 -2.695620 1.246435 0.989066 7 6 0 -2.764321 -1.154895 0.362749 8 1 0 -2.384250 -0.789127 1.324501 9 6 0 -1.768247 -2.200038 -0.170916 10 1 0 -2.014848 -2.416996 -1.216345 11 6 0 -0.329873 -1.710050 -0.091462 12 6 0 0.744126 -2.682595 -0.553136 13 1 0 0.409031 -3.222020 -1.441724 14 6 0 1.881196 -1.752063 -0.951467 15 1 0 2.603696 -2.199273 -1.623132 16 6 0 1.113456 -0.615660 -1.612690 17 1 0 0.923815 -0.945815 -2.637156 18 6 0 1.628220 0.809469 -1.659681 19 1 0 1.178825 1.305915 -2.518210 20 1 0 2.707948 0.840351 -1.789531 21 6 0 1.246982 1.607808 -0.400312 22 1 0 1.944329 1.410456 0.405550 23 8 0 -0.147307 -0.558399 -0.933391 24 1 0 -0.126911 -1.416754 0.946218 25 1 0 -0.244910 0.614167 0.898232 26 8 0 -2.813941 -0.093240 -0.573933 27 6 0 -4.159290 -1.720362 0.568775 28 1 0 -4.168698 -2.492222 1.337852 29 1 0 -4.828108 -0.922320 0.888913 30 1 0 -4.544576 -2.138720 -0.363091 31 6 0 -3.861066 2.054154 -0.618187 32 1 0 -4.796219 1.612252 -0.278808 33 1 0 -3.807159 3.079863 -0.251325 34 1 0 -3.861942 2.075763 -1.709672 35 8 0 -1.782503 -3.376960 0.611426 36 1 0 -2.577139 -3.874737 0.421664 37 17 0 1.435849 3.353570 -0.788075 38 1 0 1.016628 -3.404678 0.208513 39 35 0 2.931773 -1.212947 0.619523 40 8 0 -0.203742 2.625631 1.678771 41 6 0 0.298845 2.076342 2.900709 42 1 0 1.332785 1.747466 2.790752 43 1 0 0.229991 2.820959 3.690775 44 1 0 -0.333680 1.228449 3.150873 45 1 0 0.284430 3.424427 1.452770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2794896 0.2277365 0.1554357 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.2250562683 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.1781529837 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.20D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.70D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000268 -0.000943 0.008348 Ang= 0.96 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23251968. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 398. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1358 487. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2445 1001. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72689887 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036165 0.000015185 -0.000013920 2 6 -0.000004570 -0.000015898 0.000021217 3 1 -0.000020677 -0.000002637 0.000088092 4 1 0.000024630 0.000003659 0.000006378 5 6 -0.000192199 0.000091804 0.000157784 6 1 -0.000008587 -0.000023333 -0.000469871 7 6 -0.000038157 0.000167881 0.000096651 8 1 -0.000166388 -0.000162183 -0.000246575 9 6 0.000075315 0.000011574 -0.000009133 10 1 0.000008275 0.000055617 0.000129716 11 6 0.000016270 -0.000044708 0.000046774 12 6 -0.000078954 -0.000027204 0.000036437 13 1 0.000023723 0.000044888 0.000095681 14 6 0.000037924 0.000052420 -0.000085272 15 1 -0.000118878 0.000075461 0.000110414 16 6 -0.000007617 -0.000013152 -0.000012726 17 1 0.000014670 0.000025485 0.000132455 18 6 -0.000007087 0.000007038 0.000003213 19 1 0.000025105 -0.000028629 0.000058574 20 1 0.000001296 0.000015816 -0.000002472 21 6 0.000040053 -0.000012318 0.000017259 22 1 -0.000088116 0.000014176 -0.000187564 23 8 0.000111321 -0.000066381 0.000018630 24 1 -0.000042179 -0.000037204 -0.000101594 25 1 0.000015898 0.000011772 -0.000179010 26 8 -0.000110347 0.000043277 0.000282658 27 6 0.000090495 0.000064626 -0.000084435 28 1 0.000003734 0.000073803 -0.000105648 29 1 -0.000006573 -0.000014369 -0.000010396 30 1 0.000086390 0.000068199 0.000105804 31 6 0.000352400 0.000126324 -0.000144599 32 1 -0.000064741 -0.000042994 -0.000028374 33 1 0.000128602 -0.000421475 -0.000157877 34 1 -0.000013292 -0.000071648 0.000540143 35 8 0.000174596 0.000364882 0.000034933 36 1 -0.000181688 -0.000276404 -0.000089131 37 17 -0.000026177 -0.000158984 0.000040262 38 1 -0.000040775 0.000041395 -0.000054892 39 35 -0.000058506 -0.000046702 -0.000112879 40 8 0.000309498 0.000411657 -0.000046506 41 6 -0.000032846 -0.000036718 -0.000063052 42 1 -0.000022133 0.000015490 0.000002440 43 1 0.000001106 0.000029259 0.000007463 44 1 0.000076577 0.000100789 0.000007859 45 1 -0.000251225 -0.000429537 0.000165088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540143 RMS 0.000133933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00012 0.00056 0.00082 0.00093 Eigenvalues --- 0.00115 0.00135 0.00186 0.00200 0.00242 Eigenvalues --- 0.00279 0.00319 0.00372 0.00475 0.00524 Eigenvalues --- 0.00632 0.00756 0.00902 0.00959 0.01210 Eigenvalues --- 0.01244 0.01510 0.01731 0.01850 0.02115 Eigenvalues --- 0.02332 0.02421 0.02531 0.02623 0.03126 Eigenvalues --- 0.03186 0.03262 0.03971 0.04059 0.04215 Eigenvalues --- 0.04586 0.04883 0.04905 0.04988 0.05099 Eigenvalues --- 0.05350 0.05563 0.05601 0.05745 0.05906 Eigenvalues --- 0.06126 0.06146 0.06300 0.06421 0.06479 Eigenvalues --- 0.06798 0.07061 0.07363 0.07930 0.08250 Eigenvalues --- 0.09047 0.09279 0.09588 0.09890 0.10078 Eigenvalues --- 0.10521 0.10784 0.11234 0.11316 0.11767 Eigenvalues --- 0.12750 0.13019 0.13397 0.13427 0.14079 Eigenvalues --- 0.14818 0.14886 0.15827 0.16214 0.17483 Eigenvalues --- 0.18130 0.18514 0.19109 0.19201 0.19548 Eigenvalues --- 0.20947 0.23591 0.24122 0.25380 0.27647 Eigenvalues --- 0.29740 0.30861 0.32336 0.34527 0.35554 Eigenvalues --- 0.38164 0.40594 0.44404 0.49061 0.49750 Eigenvalues --- 0.51489 0.53022 0.57162 0.58521 0.61177 Eigenvalues --- 0.63572 0.65952 0.67473 0.68387 0.72853 Eigenvalues --- 0.73203 0.73530 0.75711 0.76733 0.78947 Eigenvalues --- 0.80960 0.81005 0.81995 0.83633 0.83987 Eigenvalues --- 0.84173 0.84882 0.85347 0.86174 0.87372 Eigenvalues --- 0.87777 0.89084 0.91063 0.92018 0.93003 Eigenvalues --- 0.95579 0.98906 1.17892 1.20132 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54438 0.45277 -0.26699 -0.21342 -0.21124 Z43 Z45 X4 Z23 Z3 1 -0.19699 -0.16159 -0.15044 -0.13592 0.13234 RFO step: Lambda0=5.564558585D-09 Lambda=-4.95078765D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 TrRot= -0.002028 0.002301 0.001444 -1.307137 -0.000957 1.307206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.53035 -0.00004 0.00000 0.00822 0.00599 -0.52435 Y1 2.45255 0.00002 0.00000 0.00622 0.00861 2.46116 Z1 0.13445 -0.00001 0.00000 -0.00065 -0.00161 0.13284 X2 -2.87088 0.00000 0.00000 -0.00070 -0.00266 -2.87354 Y2 3.24616 -0.00002 0.00000 0.00356 0.00457 3.25073 Z2 -1.18659 0.00002 0.00000 0.01400 0.01173 -1.17486 X3 -2.60702 -0.00002 0.00000 -0.01039 -0.01182 -2.61884 Y3 2.94042 0.00000 0.00000 0.00923 0.00839 2.94881 Z3 -3.21141 0.00009 0.00000 0.01197 0.01003 -3.20137 X4 -3.06444 0.00002 0.00000 -0.00323 -0.00539 -3.06983 Y4 5.28337 0.00000 0.00000 0.00260 0.00382 5.28719 Z4 -0.95310 0.00001 0.00000 0.02001 0.01580 -0.93729 X5 -5.28271 -0.00019 0.00000 0.00599 0.00390 -5.27881 Y5 1.91988 0.00009 0.00000 -0.00308 -0.00141 1.91848 Z5 -0.30328 0.00016 0.00000 0.02251 0.02086 -0.28242 X6 -5.34102 -0.00001 0.00000 0.02014 0.01754 -5.32348 Y6 1.94817 -0.00002 0.00000 -0.01665 -0.01307 1.93511 Z6 1.76532 -0.00047 0.00000 0.02203 0.02036 1.78568 X7 -5.05842 -0.00004 0.00000 -0.02021 -0.02221 -5.08062 Y7 -2.59178 0.00017 0.00000 -0.01521 -0.01270 -2.60448 Z7 0.61693 0.00010 0.00000 -0.01395 -0.01137 0.60557 X8 -4.43852 -0.00017 0.00000 -0.04539 -0.04790 -4.48642 Y8 -1.82967 -0.00016 0.00000 -0.03507 -0.03082 -1.86049 Z8 2.44221 -0.00025 0.00000 0.00342 0.00547 2.44768 X9 -2.99422 0.00008 0.00000 -0.00619 -0.00783 -3.00205 Y9 -4.40482 0.00001 0.00000 -0.00316 -0.00138 -4.40619 Z9 -0.33850 -0.00001 0.00000 -0.00558 -0.00081 -0.33931 X10 -3.38375 0.00001 0.00000 0.00760 0.00649 -3.37726 Y10 -4.86618 0.00006 0.00000 -0.00265 -0.00273 -4.86891 Z10 -2.31930 0.00013 0.00000 -0.00787 -0.00277 -2.32207 X11 -0.36882 0.00002 0.00000 -0.01085 -0.01262 -0.38144 Y11 -3.24839 -0.00004 0.00000 0.00509 0.00725 -3.24114 Z11 -0.14327 0.00005 0.00000 0.00858 0.01293 -0.13034 X12 1.82760 -0.00008 0.00000 -0.00407 -0.00552 1.82208 Y12 -4.91123 -0.00003 0.00000 0.00435 0.00592 -4.90532 Z12 -0.96096 0.00004 0.00000 0.02822 0.03465 -0.92631 X13 1.31768 0.00002 0.00000 0.00484 0.00388 1.32155 Y13 -5.99210 0.00004 0.00000 -0.00716 -0.00718 -5.99928 Z13 -2.64366 0.00010 0.00000 0.03315 0.04047 -2.60319 X14 3.83270 0.00004 0.00000 -0.00408 -0.00548 3.82722 Y14 -2.98009 0.00005 0.00000 0.00267 0.00370 -2.97639 Z14 -1.68634 -0.00009 0.00000 0.02449 0.02964 -1.65670 X15 5.29049 -0.00012 0.00000 0.00105 0.00000 5.29049 Y15 -3.71339 0.00008 0.00000 -0.00228 -0.00228 -3.71567 Z15 -2.92185 0.00011 0.00000 0.03437 0.04057 -2.88128 X16 2.22883 -0.00001 0.00000 -0.00147 -0.00269 2.22614 Y16 -0.97307 -0.00001 0.00000 -0.00697 -0.00726 -0.98032 Z16 -2.98146 -0.00001 0.00000 0.00751 0.01042 -2.97104 X17 1.96402 0.00001 0.00000 0.00363 0.00294 1.96696 Y17 -1.63806 0.00003 0.00000 -0.02055 -0.02264 -1.66071 Z17 -4.91880 0.00013 0.00000 0.01168 0.01515 -4.90365 X18 2.96922 -0.00001 0.00000 -0.00328 -0.00466 2.96456 Y18 1.79285 0.00001 0.00000 -0.00719 -0.00754 1.78531 Z18 -3.07358 0.00000 0.00000 -0.01098 -0.01044 -3.08402 X19 2.07554 0.00003 0.00000 -0.00833 -0.00936 2.06617 Y19 2.64412 -0.00003 0.00000 -0.01830 -0.02023 2.62388 Z19 -4.71982 0.00006 0.00000 -0.01386 -0.01433 -4.73415 X20 5.00165 0.00000 0.00000 -0.00396 -0.00530 4.99634 Y20 2.02423 0.00002 0.00000 -0.00681 -0.00721 2.01703 Z20 -3.27978 0.00000 0.00000 -0.01805 -0.01722 -3.29701 X21 2.07481 0.00004 0.00000 0.00195 -0.00012 2.07470 Y21 3.24978 -0.00001 0.00000 0.00674 0.00850 3.25828 Z21 -0.72067 0.00002 0.00000 -0.01786 -0.01891 -0.73958 X22 3.38889 -0.00009 0.00000 0.00944 0.00700 3.39589 Y22 3.00113 0.00001 0.00000 0.02003 0.02332 3.02445 Z22 0.83050 -0.00019 0.00000 -0.02281 -0.02331 0.80719 X23 -0.17944 0.00011 0.00000 -0.00348 -0.00500 -0.18444 Y23 -1.06100 -0.00007 0.00000 0.00021 0.00089 -1.06011 Z23 -1.74519 0.00002 0.00000 0.00281 0.00518 -1.74001 X24 -0.07348 -0.00004 0.00000 -0.02486 -0.02716 -0.10064 Y24 -2.65047 -0.00004 0.00000 0.01193 0.01592 -2.63455 Z24 1.82010 -0.00010 0.00000 0.00845 0.01230 1.83240 X25 -0.62210 0.00002 0.00000 0.01924 0.01670 -0.60540 Y25 1.15352 0.00001 0.00000 0.00588 0.00971 1.16322 Z25 1.69345 -0.00018 0.00000 -0.00062 -0.00040 1.69305 X26 -5.28797 -0.00011 0.00000 0.00134 -0.00035 -5.28833 Y26 -0.61261 0.00004 0.00000 0.00373 0.00458 -0.60802 Z26 -1.17112 0.00028 0.00000 0.00456 0.00525 -1.16587 X27 -7.60072 0.00009 0.00000 -0.02336 -0.02534 -7.62607 Y27 -3.87975 0.00006 0.00000 -0.02530 -0.02269 -3.90244 Z27 0.96383 -0.00008 0.00000 -0.06550 -0.06235 0.90148 X28 -7.52278 0.00000 0.00000 -0.03762 -0.03986 -7.56264 Y28 -5.32495 0.00007 0.00000 -0.05261 -0.04867 -5.37361 Z28 2.42854 -0.00011 0.00000 -0.09060 -0.08608 2.34246 X29 -9.00085 -0.00001 0.00000 -0.03323 -0.03545 -9.03631 Y29 -2.48158 -0.00001 0.00000 -0.03799 -0.03495 -2.51654 Z29 1.53170 -0.00001 0.00000 -0.05814 -0.05662 1.47508 X30 -8.22306 0.00009 0.00000 0.00095 -0.00052 -8.22359 Y30 -4.74134 0.00007 0.00000 0.00293 0.00383 -4.73751 Z30 -0.80436 0.00011 0.00000 -0.08945 -0.08568 -0.89004 X31 -7.60457 0.00035 0.00000 -0.00079 -0.00273 -7.60730 Y31 3.26025 0.00013 0.00000 -0.00031 0.00028 3.26053 Z31 -1.32661 -0.00014 0.00000 0.04531 0.04184 -1.28476 X32 -9.30634 -0.00006 0.00000 0.00085 -0.00118 -9.30751 Y32 2.28104 -0.00004 0.00000 0.01219 0.01325 2.29429 Z32 -0.71283 -0.00003 0.00000 0.07200 0.06901 -0.64382 X33 -7.68281 0.00013 0.00000 0.01787 0.01563 -7.66717 Y33 5.20466 -0.00042 0.00000 0.00357 0.00477 5.20943 Z33 -0.64751 -0.00016 0.00000 0.02970 0.02442 -0.62309 X34 -7.56837 -0.00001 0.00000 -0.02556 -0.02698 -7.59535 Y34 3.28727 -0.00007 0.00000 -0.01884 -0.02015 3.26711 Z34 -3.38912 0.00054 0.00000 0.04652 0.04305 -3.34607 X35 -2.86042 0.00017 0.00000 -0.01025 -0.01210 -2.87253 Y35 -6.61326 0.00036 0.00000 -0.00353 -0.00036 -6.61363 Z35 1.15741 0.00003 0.00000 -0.00531 0.00153 1.15894 X36 -4.26860 -0.00018 0.00000 0.04596 0.04430 -4.22431 Y36 -7.68148 -0.00028 0.00000 -0.05142 -0.04876 -7.73024 Z36 0.77750 -0.00009 0.00000 -0.07913 -0.07159 0.70591 X37 2.16281 -0.00003 0.00000 -0.00953 -0.01163 2.15117 Y37 6.56237 -0.00016 0.00000 0.00170 0.00275 6.56512 Z37 -1.47356 0.00004 0.00000 -0.03844 -0.04252 -1.51609 X38 2.42845 -0.00004 0.00000 -0.00832 -0.01005 2.41840 Y38 -6.21716 0.00004 0.00000 0.01409 0.01706 -6.20009 Z38 0.49928 -0.00005 0.00000 0.03846 0.04623 0.54551 X39 5.66367 -0.00006 0.00000 -0.01701 -0.01925 5.64442 Y39 -1.77549 -0.00005 0.00000 0.02053 0.02446 -1.75103 Z39 1.31187 -0.00011 0.00000 0.02436 0.02883 1.34070 X40 -0.89935 0.00031 0.00000 0.03153 0.02838 -0.87097 Y40 4.95691 0.00041 0.00000 0.00750 0.01264 4.96955 Z40 3.13828 -0.00005 0.00000 -0.00052 -0.00388 3.13440 X41 0.08925 -0.00003 0.00000 0.05003 0.04636 0.13561 Y41 4.01927 -0.00004 0.00000 0.01724 0.02460 4.04387 Z41 5.47389 -0.00006 0.00000 -0.00452 -0.00677 5.46711 X42 2.09289 -0.00002 0.00000 0.04996 0.04636 2.13925 Y42 3.56615 0.00002 0.00000 0.02125 0.02859 3.59475 Z42 5.30919 0.00000 0.00000 -0.01724 -0.01858 5.29061 X43 -0.19066 0.00000 0.00000 0.05769 0.05355 -0.13711 Y43 5.41983 0.00003 0.00000 0.02178 0.03049 5.45032 Z43 6.95243 0.00001 0.00000 -0.00711 -0.01073 6.94170 X44 -0.97383 0.00008 0.00000 0.05701 0.05333 -0.92050 Y44 2.32358 0.00010 0.00000 0.01660 0.02433 2.34791 Z44 5.93654 0.00001 0.00000 0.00885 0.00790 5.94444 X45 -0.10097 -0.00025 0.00000 0.01197 0.00882 -0.09216 Y45 6.53708 -0.00043 0.00000 0.01499 0.01979 6.55687 Z45 2.71675 0.00017 0.00000 -0.00303 -0.00766 2.70908 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.086077 0.001800 NO RMS Displacement 0.025622 0.001200 NO Predicted change in Energy=-2.603265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277476 1.302388 0.070298 2 6 0 -1.520612 1.720212 -0.621710 3 1 0 -1.385829 1.560443 -1.694094 4 1 0 -1.624483 2.797863 -0.495995 5 6 0 -2.793424 1.015214 -0.149448 6 1 0 -2.817064 1.024015 0.944941 7 6 0 -2.688549 -1.378232 0.320452 8 1 0 -2.374112 -0.984528 1.295257 9 6 0 -1.588615 -2.331657 -0.179555 10 1 0 -1.787171 -2.576514 -1.228786 11 6 0 -0.201851 -1.715139 -0.068975 12 6 0 0.964204 -2.595781 -0.490185 13 1 0 0.699336 -3.174681 -1.377550 14 6 0 2.025276 -1.575036 -0.876688 15 1 0 2.799606 -1.966249 -1.524706 16 6 0 1.178022 -0.518764 -1.572209 17 1 0 1.040871 -0.878808 -2.594898 18 6 0 1.568777 0.944747 -1.631993 19 1 0 1.093372 1.388499 -2.505204 20 1 0 2.643951 1.067364 -1.744700 21 6 0 1.097883 1.724210 -0.391369 22 1 0 1.797028 1.600469 0.427148 23 8 0 -0.097602 -0.560988 -0.920771 24 1 0 -0.053254 -1.394143 0.969663 25 1 0 -0.320363 0.615551 0.895923 26 8 0 -2.798462 -0.321751 -0.616952 27 6 0 -4.035540 -2.065082 0.477043 28 1 0 -4.001977 -2.843594 1.239578 29 1 0 -4.781808 -1.331694 0.780578 30 1 0 -4.351734 -2.506981 -0.470988 31 6 0 -4.025608 1.725398 -0.679868 32 1 0 -4.925323 1.214085 -0.340694 33 1 0 -4.057292 2.756712 -0.329724 34 1 0 -4.019287 1.728882 -1.770665 35 8 0 -1.520076 -3.499780 0.613283 36 1 0 -2.235408 -4.090666 0.373552 37 17 0 1.138352 3.474110 -0.802278 38 1 0 1.279761 -3.280949 0.288672 39 35 0 2.986899 -0.926604 0.709470 40 8 0 -0.460897 2.629771 1.658652 41 6 0 0.071761 2.139923 2.893072 42 1 0 1.132043 1.902257 2.799671 43 1 0 -0.072556 2.884183 3.673390 44 1 0 -0.487107 1.242462 3.145663 45 1 0 -0.048769 3.469748 1.433585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482849 0.000000 3 H 2.099552 1.092566 0.000000 4 H 2.090828 1.089920 1.738852 0.000000 5 C 2.541801 1.529740 2.159752 2.159712 0.000000 6 H 2.700370 2.149389 3.049704 2.577805 1.094680 7 C 3.614080 3.442688 3.793584 4.386182 2.441390 8 H 3.335625 3.423279 4.048431 4.251706 2.502391 9 C 3.871408 4.076490 4.181315 5.139397 3.557249 10 H 4.360353 4.347579 4.182344 5.426544 3.883043 11 C 3.021686 3.721059 3.843468 4.751148 3.765309 12 C 4.129363 4.981908 4.924049 5.982703 5.222562 13 H 4.805681 5.427655 5.183581 6.469046 5.591317 14 C 3.805131 4.847370 4.704787 5.708583 5.518890 15 H 4.764081 5.750625 5.475776 6.582369 6.485557 16 C 2.851824 3.633056 3.303225 4.473510 4.488845 17 H 3.687672 4.148442 3.556721 5.002741 4.926394 18 C 2.536602 3.341608 3.018715 3.862828 4.607787 19 H 2.918878 3.238904 2.614174 3.661962 4.560276 20 H 3.447346 4.362443 4.060150 4.772151 5.666798 21 C 1.510855 2.628610 2.809402 2.928303 3.962761 22 H 2.125973 3.481549 3.825161 3.740681 4.663394 23 O 2.118194 2.705230 2.599621 3.713985 3.216646 24 H 2.851388 3.792732 4.195347 4.710608 3.816536 25 H 1.074821 2.228022 2.955711 2.898388 2.714510 26 O 3.076607 2.408845 2.588130 3.335393 1.416354 27 C 5.062444 4.675529 4.987909 5.514366 3.379876 28 H 5.694585 5.518142 5.903067 6.363233 4.275558 29 H 5.266107 4.681446 5.101091 5.352716 3.213501 30 H 5.603916 5.089905 5.180398 5.964889 3.864916 31 C 3.845800 2.505676 2.832719 2.636169 1.517888 32 H 4.666818 3.453576 3.805216 3.664425 2.149679 33 H 4.069654 2.755781 3.229439 2.438831 2.159323 34 H 4.191920 2.750191 2.639950 2.915920 2.154161 35 O 4.989961 5.364096 5.563081 6.395444 4.752720 36 H 5.745476 5.938668 6.077169 6.970020 5.162840 37 Cl 2.735385 3.190432 3.290737 2.860835 4.683078 38 H 4.845581 5.803662 5.871610 6.782499 5.936312 39 Br 4.004134 5.394009 5.575238 6.048938 6.157965 40 O 2.078090 2.674014 3.638664 2.454525 3.364031 41 C 2.965044 3.881431 4.847934 3.846545 4.327954 42 H 3.129866 4.333079 5.162407 4.388845 4.989333 43 H 3.940347 4.679699 5.682153 4.449685 5.050768 44 H 3.083084 3.935667 4.932754 4.120020 4.028461 45 H 2.570662 3.074319 3.900712 2.580230 4.007975 6 7 8 9 10 6 H 0.000000 7 C 2.485416 0.000000 8 H 2.086425 1.097323 0.000000 9 C 3.746214 1.539118 2.146354 0.000000 10 H 4.330079 2.156038 3.041334 1.095566 0.000000 11 C 3.920501 2.539454 2.667141 1.521656 2.144847 12 C 5.427753 3.934738 4.114401 2.585176 2.848854 13 H 5.948788 4.193829 4.624581 2.716726 2.561767 14 C 5.789789 4.867445 4.941727 3.757483 3.957484 15 H 6.825527 5.819813 5.973553 4.604285 4.636649 16 C 4.967588 4.389900 4.588786 3.588920 3.625554 17 H 5.570894 4.759964 5.177508 3.854717 3.570194 18 C 5.087482 5.228106 5.276103 4.776350 4.881008 19 H 5.227606 5.471934 5.665528 5.142107 5.064395 20 H 6.087589 6.219433 6.215510 5.649570 5.760109 21 C 4.195570 4.946605 4.715582 4.869517 5.246049 22 H 4.678702 5.385578 4.983396 5.224202 5.747677 23 O 3.659043 2.986893 3.205100 2.430595 2.647992 24 H 3.672431 2.714132 2.379113 2.134706 3.039350 25 H 2.530368 3.148753 2.633934 3.383955 4.105508 26 O 2.061781 1.416672 2.067822 2.386372 2.545783 27 C 3.353525 1.520088 2.144158 2.547475 2.868202 28 H 4.055765 2.171905 2.471674 2.846109 3.327089 29 H 3.071904 2.143738 2.486446 3.481130 3.815098 30 H 4.102195 2.160240 3.057528 2.783972 2.675085 31 C 2.143017 3.524328 3.737948 4.759091 4.880406 32 H 2.476639 3.487173 3.744183 4.871538 5.000535 33 H 2.482977 4.403855 4.412542 5.657598 5.865583 34 H 3.052326 3.974644 4.412377 4.992773 4.879797 35 O 4.717722 2.439682 2.742437 1.413436 2.077734 36 H 5.179264 2.750538 3.242973 1.954068 2.249680 37 Cl 4.970015 6.280996 6.051157 6.444460 6.734288 38 H 5.978912 4.401003 4.431428 3.057445 3.493563 39 Br 6.127508 5.706664 5.393232 4.868251 5.410248 40 O 2.939279 4.776746 4.105558 5.409855 6.099320 41 C 3.658658 5.158983 4.277558 5.673880 6.533768 42 H 4.450481 5.612937 4.784341 5.848402 6.694003 43 H 4.293831 6.021112 5.091130 6.659475 7.535943 44 H 3.212413 4.438041 3.456049 5.004471 5.950677 45 H 3.726102 5.631200 5.026622 6.215275 6.831365 11 12 13 14 15 11 C 0.000000 12 C 1.520735 0.000000 13 H 2.157492 1.092107 0.000000 14 C 2.373210 1.522228 2.137251 0.000000 15 H 3.345289 2.198919 2.427570 1.082849 0.000000 16 C 2.365391 2.351700 2.705721 1.522268 2.174167 17 H 2.936681 2.717295 2.620995 2.099055 2.328302 18 C 3.557125 3.768895 4.217861 2.669866 3.162333 19 H 4.152756 4.466708 4.716935 3.507571 3.889338 20 H 4.318445 4.220663 4.680948 2.849296 3.045560 21 C 3.690849 4.323188 5.013035 3.461303 4.218981 22 H 3.903192 4.375341 5.221486 3.440337 4.187645 23 O 1.438224 2.335213 2.770405 2.353050 3.276173 24 H 1.097219 2.147163 3.040743 2.786040 3.832492 25 H 2.525309 3.726132 4.535893 3.666448 4.717981 26 O 2.997365 4.398288 4.577369 4.990655 5.904808 27 C 3.888157 5.120021 5.204784 6.229464 7.122920 28 H 4.174527 5.264641 5.390855 6.512726 7.394088 29 H 4.673839 6.019087 6.172281 7.010145 7.949518 30 H 4.243838 5.316715 5.175035 6.457505 7.248750 31 C 5.179923 6.603544 6.842706 6.895274 7.805483 32 H 5.564653 7.015979 7.209239 7.508483 8.437473 33 H 5.910149 7.341005 7.674950 7.487379 8.411385 34 H 5.415704 6.721423 6.816515 6.946353 7.759626 35 O 2.321236 2.864700 2.999150 4.300485 5.057902 36 H 3.158214 3.635690 3.538094 5.103423 5.785145 37 Cl 5.409453 6.080404 6.688056 5.126992 5.734037 38 H 2.185143 1.084273 1.767620 2.196359 2.706788 39 Br 3.375781 2.883855 3.826545 1.964963 2.471333 40 O 4.682952 5.827075 6.652542 5.503581 6.472098 41 C 4.869301 5.888105 6.846684 5.641652 6.619559 42 H 4.805617 5.575273 6.588756 5.138584 6.037081 43 H 5.930916 6.959902 7.925758 6.707364 7.667869 44 H 4.377519 5.482500 6.432593 5.516309 6.550623 45 H 5.400386 6.443419 7.253314 5.923586 6.812840 16 17 18 19 20 16 C 0.000000 17 H 1.092856 0.000000 18 C 1.515957 2.128667 0.000000 19 H 2.124923 2.269688 1.088772 0.000000 20 H 2.166680 2.660881 1.087997 1.756642 0.000000 21 C 2.536087 3.410937 1.538977 2.140332 2.157146 22 H 2.978548 3.981376 2.173047 3.023037 2.391318 23 O 1.432959 2.049349 2.355821 2.780170 3.293403 24 H 2.956932 3.764144 3.856164 4.597016 4.549912 25 H 3.102178 4.033844 3.172945 3.763477 3.995520 26 O 4.094357 4.354660 4.659088 4.651540 5.728989 27 C 5.811348 6.050952 6.701900 6.864893 7.704801 28 H 6.335880 6.632790 7.323301 7.608981 8.268608 29 H 6.458795 6.745556 7.164677 7.260410 8.202097 30 H 5.978621 6.020144 6.950886 6.997284 7.958512 31 C 5.736751 6.009862 5.728272 5.445118 6.786007 32 H 6.462989 6.712459 6.626714 6.398454 7.699784 33 H 6.299288 6.658775 6.052419 5.756219 7.054269 34 H 5.665980 5.751922 5.644516 5.176359 6.696045 35 O 4.576305 4.870356 5.859701 6.360059 6.614984 36 H 5.309989 5.464589 6.621889 7.027750 7.409482 37 Cl 4.066622 4.708597 2.696548 2.692908 2.991223 38 H 3.332100 3.760628 4.650697 5.444651 4.990335 39 Br 2.940141 3.835122 3.315942 4.390817 3.180640 40 O 4.799771 5.714729 4.217491 4.614565 4.864566 41 C 5.313302 6.337960 4.913829 5.545243 5.410682 42 H 4.997679 6.069927 4.554910 5.329835 4.861504 43 H 6.376543 7.395353 5.882386 6.463086 6.327396 44 H 5.304045 6.307816 5.209730 5.869543 5.809461 45 H 5.142766 6.027099 4.288339 4.598928 4.808709 21 22 23 24 25 21 C 0.000000 22 H 1.083553 0.000000 23 O 2.632789 3.174650 0.000000 24 H 3.591887 3.561680 2.066363 0.000000 25 H 2.213067 2.381839 2.175832 2.028708 0.000000 26 O 4.406625 5.089559 2.728404 3.347169 3.050951 27 C 6.439325 6.888948 4.441119 4.068345 4.600412 28 H 7.037996 7.351068 5.012140 4.214994 5.063405 29 H 6.729247 7.211350 5.042853 4.732745 4.869246 30 H 6.899830 7.448831 4.699664 4.668064 5.279262 31 C 5.131607 5.928253 4.551355 5.313388 4.176568 32 H 6.044982 6.777085 5.176318 5.679520 4.805530 33 H 5.257917 6.015216 5.199579 5.911880 4.477881 34 H 5.299803 6.219035 4.620113 5.743876 4.693851 35 O 5.929006 6.086901 3.607389 2.590807 4.295946 36 H 6.746015 6.975130 4.324826 3.519713 5.107715 37 Cl 1.797953 2.335782 4.221805 5.315975 3.630853 38 H 5.054419 4.910700 3.279949 2.408467 4.255804 39 Br 3.436138 2.807417 3.507920 3.086880 3.653901 40 O 2.729913 2.770251 4.119023 4.102775 2.158376 41 C 3.466021 3.057506 4.676431 4.025513 2.542848 42 H 3.196186 2.482367 4.628314 3.952229 2.718337 43 H 4.386084 3.959969 5.742486 5.061085 3.594777 44 H 3.905748 3.568720 4.465427 3.445996 2.341399 45 H 2.773476 2.813199 4.668213 4.885967 2.917067 26 27 28 29 30 26 O 0.000000 27 C 2.401331 0.000000 28 H 3.354824 1.090260 0.000000 29 H 2.628067 1.089453 1.762005 0.000000 30 H 2.684994 1.092711 1.778110 1.769939 0.000000 31 C 2.387607 3.963115 4.955858 3.471391 4.250062 32 H 2.637925 3.494760 4.451358 2.785469 3.767269 33 H 3.338276 4.888869 5.816287 4.297994 5.273814 34 H 2.650767 4.409832 5.474432 4.056773 4.443222 35 O 3.639728 2.899048 2.642472 3.920137 3.190546 36 H 3.937366 2.711859 2.329368 3.776473 2.774913 37 Cl 5.471874 7.686902 8.396758 7.787777 8.125531 38 H 5.119464 5.455845 5.384446 6.386250 5.734968 39 Br 5.966209 7.117921 7.266379 7.779586 7.599120 40 O 4.399326 6.017966 6.532427 5.927435 6.786768 41 C 5.159292 6.355248 6.645663 6.330235 7.244166 42 H 5.662897 6.916524 7.163460 7.036250 7.759537 43 H 6.009626 7.100500 7.360110 6.951189 8.034419 44 H 4.684698 5.536493 5.716934 5.537541 6.486435 45 H 5.112825 6.887935 7.451428 6.773619 7.606853 31 32 33 34 35 31 C 0.000000 32 H 1.089021 0.000000 33 H 1.089592 1.770112 0.000000 34 H 1.090821 1.769389 1.770364 0.000000 35 O 5.937375 5.892903 6.816921 6.266433 0.000000 36 H 6.175849 5.990507 7.120424 6.453452 0.958289 37 Cl 5.453389 6.487598 5.266183 5.530355 7.596459 38 H 7.358568 7.687946 8.082073 7.577545 2.827074 39 Br 7.624869 8.263695 8.016693 7.892359 5.190695 40 O 4.358180 5.092412 4.111425 5.023342 6.307619 41 C 5.452171 6.023725 5.274080 6.217401 6.287896 42 H 6.224133 6.857635 6.119837 6.888704 6.402815 43 H 5.993351 6.515477 5.649716 6.822693 7.225964 44 H 5.233441 5.643868 5.207445 6.073153 5.474380 45 H 4.829564 5.658344 4.436884 5.390997 7.170213 36 37 38 39 40 36 H 0.000000 37 Cl 8.366043 0.000000 38 H 3.608222 6.844048 0.000000 39 Br 6.115278 5.006874 2.938423 0.000000 40 O 7.068568 3.053962 6.312159 5.043416 0.000000 41 C 7.105720 4.071030 6.134168 4.761275 1.430897 42 H 7.289782 3.929986 5.761299 3.976416 2.090133 43 H 8.013450 4.673961 7.161978 5.715521 2.067535 44 H 6.259666 4.817531 5.634312 4.765354 2.033842 45 H 7.941343 2.531473 6.974792 5.391431 0.962323 41 42 43 44 45 41 C 0.000000 42 H 1.090600 0.000000 43 H 1.087955 1.782869 0.000000 44 H 1.087001 1.782327 1.773582 0.000000 45 H 1.978147 2.391136 2.315205 2.843264 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124628 1.305136 0.077332 2 6 0 -1.333234 1.856090 -0.581880 3 1 0 -1.239815 1.694624 -1.658403 4 1 0 -1.322446 2.937319 -0.444942 5 6 0 -2.661081 1.281015 -0.085679 6 1 0 -2.659069 1.280643 1.008999 7 6 0 -2.793311 -1.115330 0.362015 8 1 0 -2.418069 -0.766434 1.332367 9 6 0 -1.809204 -2.171660 -0.171447 10 1 0 -2.055521 -2.383660 -1.217702 11 6 0 -0.364070 -1.702486 -0.088383 12 6 0 0.695074 -2.694068 -0.544028 13 1 0 0.351971 -3.233194 -1.429647 14 6 0 1.846891 -1.784038 -0.946943 15 1 0 2.561928 -2.246071 -1.616129 16 6 0 1.097782 -0.638815 -1.613725 17 1 0 0.901231 -0.971989 -2.635829 18 6 0 1.636089 0.777204 -1.670672 19 1 0 1.189519 1.276772 -2.528828 20 1 0 2.715369 0.789591 -1.807562 21 6 0 1.276198 1.587880 -0.413002 22 1 0 1.977063 1.384132 0.387849 23 8 0 -0.160411 -0.556282 -0.932910 24 1 0 -0.159809 -1.409498 0.949077 25 1 0 -0.219613 0.617687 0.898083 26 8 0 -2.814625 -0.043303 -0.563869 27 6 0 -4.200148 -1.661377 0.544531 28 1 0 -4.229994 -2.447217 1.299668 29 1 0 -4.859702 -0.858260 0.871485 30 1 0 -4.581511 -2.058311 -0.399409 31 6 0 -3.824981 2.119923 -0.581215 32 1 0 -4.764818 1.700462 -0.225227 33 1 0 -3.742147 3.145256 -0.221990 34 1 0 -3.842866 2.134261 -1.671795 35 8 0 -1.843810 -3.348939 0.609973 36 1 0 -2.621528 -3.860423 0.382257 37 17 0 1.487849 3.328544 -0.810403 38 1 0 0.955648 -3.416289 0.221575 39 35 0 2.905742 -1.254914 0.621477 40 8 0 -0.134271 2.627497 1.680368 41 6 0 0.372596 2.072368 2.897901 42 1 0 1.400309 1.727738 2.777710 43 1 0 0.323468 2.819249 3.687457 44 1 0 -0.270112 1.234637 3.156174 45 1 0 0.357203 3.422878 1.452582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2793262 0.2279234 0.1554780 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.3551575518 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3082856080 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.67D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000201 -0.001295 0.008631 Ang= 1.00 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23118528. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1489 1108. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2447 1017. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72691783 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029020 0.000006657 -0.000070322 2 6 0.000033355 -0.000015527 0.000005903 3 1 -0.000007817 0.000005301 0.000048779 4 1 0.000037662 0.000000721 -0.000016187 5 6 -0.000096093 -0.000131330 0.000052170 6 1 0.000056291 -0.000029963 -0.000138006 7 6 -0.000237573 0.000041224 0.000182259 8 1 -0.000285669 -0.000228817 -0.000471518 9 6 -0.000101034 -0.000011228 0.000073292 10 1 0.000018263 0.000034937 0.000058625 11 6 0.000037640 -0.000074345 0.000039281 12 6 -0.000016548 0.000005036 -0.000006488 13 1 0.000009141 0.000031364 0.000056928 14 6 0.000004915 0.000018618 -0.000025315 15 1 0.000011246 0.000005394 -0.000000725 16 6 -0.000017816 0.000031626 -0.000017893 17 1 0.000013651 0.000001463 0.000039894 18 6 -0.000035162 -0.000051476 0.000021940 19 1 0.000006960 -0.000022792 0.000027535 20 1 -0.000011294 -0.000020213 0.000006155 21 6 0.000013395 -0.000010357 -0.000031286 22 1 -0.000024079 -0.000014072 -0.000056466 23 8 -0.000032175 -0.000013333 0.000024597 24 1 -0.000014140 -0.000011246 -0.000030001 25 1 0.000000843 0.000001687 -0.000148424 26 8 -0.000074156 -0.000235458 0.000370541 27 6 0.000265763 -0.000237676 -0.000307878 28 1 0.000099776 0.000416705 -0.000434891 29 1 0.000033236 -0.000043147 -0.000101539 30 1 0.000239749 0.000362929 0.000701982 31 6 -0.000057622 -0.000349692 -0.000001940 32 1 0.000237318 0.000060222 -0.000016904 33 1 -0.000080765 0.000215012 0.000099480 34 1 -0.000001299 0.000110822 -0.000041391 35 8 -0.001003021 -0.000991200 -0.000362327 36 1 0.001008624 0.001032151 0.000372137 37 17 -0.000054779 -0.000059793 0.000049101 38 1 -0.000020044 0.000053190 -0.000042994 39 35 0.000011381 0.000010122 0.000002819 40 8 -0.000177573 -0.000076209 0.000220535 41 6 0.000022561 0.000025755 -0.000024450 42 1 -0.000048414 0.000025830 0.000014270 43 1 0.000000107 -0.000024045 -0.000044380 44 1 0.000084991 0.000085402 0.000002272 45 1 0.000121183 0.000069750 -0.000079169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032151 RMS 0.000224863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 -0.00004 0.00056 0.00082 0.00093 Eigenvalues --- 0.00133 0.00147 0.00186 0.00203 0.00242 Eigenvalues --- 0.00280 0.00319 0.00372 0.00475 0.00524 Eigenvalues --- 0.00633 0.00756 0.00902 0.00959 0.01210 Eigenvalues --- 0.01244 0.01510 0.01730 0.01849 0.02115 Eigenvalues --- 0.02332 0.02421 0.02531 0.02623 0.03125 Eigenvalues --- 0.03186 0.03261 0.03971 0.04059 0.04214 Eigenvalues --- 0.04586 0.04883 0.04905 0.04988 0.05099 Eigenvalues --- 0.05350 0.05562 0.05601 0.05745 0.05906 Eigenvalues --- 0.06126 0.06146 0.06300 0.06421 0.06480 Eigenvalues --- 0.06797 0.07061 0.07364 0.07931 0.08250 Eigenvalues --- 0.09049 0.09279 0.09588 0.09890 0.10078 Eigenvalues --- 0.10522 0.10785 0.11236 0.11318 0.11768 Eigenvalues --- 0.12751 0.13024 0.13398 0.13428 0.14079 Eigenvalues --- 0.14819 0.14886 0.15828 0.16215 0.17483 Eigenvalues --- 0.18130 0.18513 0.19110 0.19200 0.19548 Eigenvalues --- 0.20949 0.23598 0.24122 0.25382 0.27647 Eigenvalues --- 0.29740 0.30861 0.32337 0.34528 0.35554 Eigenvalues --- 0.38164 0.40593 0.44405 0.49061 0.49751 Eigenvalues --- 0.51489 0.53022 0.57162 0.58522 0.61175 Eigenvalues --- 0.63572 0.65949 0.67473 0.68389 0.72852 Eigenvalues --- 0.73203 0.73530 0.75710 0.76728 0.78933 Eigenvalues --- 0.80966 0.81005 0.81994 0.83630 0.83989 Eigenvalues --- 0.84174 0.84882 0.85347 0.86179 0.87368 Eigenvalues --- 0.87781 0.89083 0.91063 0.92019 0.93005 Eigenvalues --- 0.95579 0.98906 1.17889 1.20142 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54431 0.45277 -0.26699 -0.21347 -0.21125 Z43 Z45 X4 Z23 Z3 1 -0.19691 -0.16154 -0.15043 -0.13593 0.13217 RFO step: Lambda0=1.711493156D-07 Lambda=-1.38249111D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 TrRot= -0.002030 0.001209 0.000881 -0.652385 -0.000943 0.652730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.52435 0.00003 0.00000 0.00712 0.00415 -0.52021 Y1 2.46116 0.00001 0.00000 0.00189 0.00299 2.46415 Z1 0.13284 -0.00007 0.00000 -0.00436 -0.00528 0.12757 X2 -2.87354 0.00003 0.00000 -0.00144 -0.00371 -2.87725 Y2 3.25073 -0.00002 0.00000 -0.00271 -0.00316 3.24757 Z2 -1.17486 0.00001 0.00000 0.00863 0.00550 -1.16936 X3 -2.61884 -0.00001 0.00000 -0.01182 -0.01247 -2.63131 Y3 2.94881 0.00001 0.00000 -0.00079 -0.00231 2.94650 Z3 -3.20137 0.00005 0.00000 0.00699 0.00422 -3.19715 X4 -3.06983 0.00004 0.00000 -0.00437 -0.00753 -3.07736 Y4 5.28719 0.00000 0.00000 -0.00316 -0.00355 5.28365 Z4 -0.93729 -0.00002 0.00000 0.01033 0.00589 -0.93141 X5 -5.27881 -0.00010 0.00000 0.00669 0.00420 -5.27461 Y5 1.91848 -0.00013 0.00000 -0.00933 -0.01009 1.90838 Z5 -0.28242 0.00005 0.00000 0.02087 0.01671 -0.26571 X6 -5.32348 0.00006 0.00000 0.02955 0.02552 -5.29796 Y6 1.93511 -0.00003 0.00000 -0.03091 -0.03049 1.90462 Z6 1.78568 -0.00014 0.00000 0.02226 0.01808 1.80376 X7 -5.08062 -0.00024 0.00000 -0.01384 -0.01540 -5.09603 Y7 -2.60448 0.00004 0.00000 -0.01868 -0.01889 -2.62337 Z7 0.60557 0.00018 0.00000 -0.02309 -0.02452 0.58104 X8 -4.48642 -0.00029 0.00000 -0.03025 -0.03345 -4.51987 Y8 -1.86049 -0.00023 0.00000 -0.03660 -0.03556 -1.89605 Z8 2.44768 -0.00047 0.00000 -0.01112 -0.01254 2.43514 X9 -3.00205 -0.00010 0.00000 -0.00451 -0.00475 -3.00680 Y9 -4.40619 -0.00001 0.00000 -0.00758 -0.00761 -4.41380 Z9 -0.33931 0.00007 0.00000 -0.02307 -0.02191 -0.36122 X10 -3.37726 0.00002 0.00000 0.00916 0.01057 -3.36669 Y10 -4.86891 0.00003 0.00000 0.00578 0.00448 -4.86442 Z10 -2.32207 0.00006 0.00000 -0.02949 -0.02835 -2.35042 X11 -0.38144 0.00004 0.00000 -0.00877 -0.00958 -0.39103 Y11 -3.24114 -0.00007 0.00000 -0.00124 -0.00024 -3.24138 Z11 -0.13034 0.00004 0.00000 0.00018 0.00263 -0.12771 X12 1.82208 -0.00002 0.00000 0.00201 0.00234 1.82442 Y12 -4.90532 0.00001 0.00000 0.00129 0.00262 -4.90270 Z12 -0.92631 -0.00001 0.00000 0.02305 0.02811 -0.89821 X13 1.32155 0.00001 0.00000 0.01673 0.01870 1.34025 Y13 -5.99928 0.00003 0.00000 -0.00800 -0.00780 -6.00708 Z13 -2.60319 0.00006 0.00000 0.02472 0.03004 -2.57315 X14 3.82722 0.00000 0.00000 0.00223 0.00244 3.82966 Y14 -2.97639 0.00002 0.00000 0.00291 0.00451 -2.97188 Z14 -1.65670 -0.00003 0.00000 0.02838 0.03383 -1.62287 X15 5.29049 0.00001 0.00000 0.01326 0.01464 5.30512 Y15 -3.71567 0.00001 0.00000 0.00104 0.00245 -3.71322 Z15 -2.88128 0.00000 0.00000 0.04243 0.04941 -2.83187 X16 2.22614 -0.00002 0.00000 0.00541 0.00594 2.23208 Y16 -0.98032 0.00003 0.00000 -0.00818 -0.00789 -0.98822 Z16 -2.97104 -0.00002 0.00000 0.00795 0.01107 -2.95998 X17 1.96696 0.00001 0.00000 0.01574 0.01796 1.98492 Y17 -1.66071 0.00000 0.00000 -0.02195 -0.02286 -1.68357 Z17 -4.90365 0.00004 0.00000 0.01122 0.01455 -4.88910 X18 2.96456 -0.00004 0.00000 0.00109 0.00076 2.96532 Y18 1.78531 -0.00005 0.00000 -0.00797 -0.00750 1.77781 Z18 -3.08402 0.00002 0.00000 -0.00855 -0.00646 -3.09048 X19 2.06617 0.00001 0.00000 -0.00162 -0.00099 2.06518 Y19 2.62388 -0.00002 0.00000 -0.01961 -0.02040 2.60348 Z19 -4.73415 0.00003 0.00000 -0.01302 -0.01208 -4.74623 X20 4.99634 -0.00001 0.00000 0.00064 0.00039 4.99673 Y20 2.01703 -0.00002 0.00000 -0.00664 -0.00560 2.01142 Z20 -3.29701 0.00001 0.00000 -0.01183 -0.00836 -3.30536 X21 2.07470 0.00001 0.00000 0.00104 -0.00155 2.07315 Y21 3.25828 -0.00001 0.00000 0.00546 0.00695 3.26524 Z21 -0.73958 -0.00003 0.00000 -0.01700 -0.01643 -0.75601 X22 3.39589 -0.00002 0.00000 0.00644 0.00277 3.39866 Y22 3.02445 -0.00001 0.00000 0.02034 0.02317 3.04762 Z22 0.80719 -0.00006 0.00000 -0.01961 -0.01792 0.78927 X23 -0.18444 -0.00003 0.00000 0.00041 0.00005 -0.18439 Y23 -1.06011 -0.00001 0.00000 -0.00366 -0.00351 -1.06362 Z23 -1.74001 0.00002 0.00000 -0.00199 -0.00064 -1.74065 X24 -0.10064 -0.00001 0.00000 -0.02828 -0.03078 -0.13142 Y24 -2.63455 -0.00001 0.00000 0.00314 0.00536 -2.62919 Z24 1.83240 -0.00003 0.00000 0.00183 0.00412 1.83652 X25 -0.60540 0.00000 0.00000 0.01761 0.01392 -0.59148 Y25 1.16322 0.00000 0.00000 0.00254 0.00451 1.16773 Z25 1.69305 -0.00015 0.00000 -0.00340 -0.00363 1.68942 X26 -5.28833 -0.00007 0.00000 -0.00027 -0.00121 -5.28954 Y26 -0.60802 -0.00024 0.00000 -0.00114 -0.00243 -0.61045 Z26 -1.16587 0.00037 0.00000 -0.00442 -0.00715 -1.17302 X27 -7.62607 0.00027 0.00000 -0.01523 -0.01654 -7.64260 Y27 -3.90244 -0.00024 0.00000 -0.02201 -0.02296 -3.92540 Z27 0.90148 -0.00031 0.00000 -0.05632 -0.05891 0.84257 X28 -7.56264 0.00010 0.00000 -0.02980 -0.03167 -7.59431 Y28 -5.37361 0.00042 0.00000 -0.02548 -0.02558 -5.39919 Z28 2.34246 -0.00043 0.00000 -0.06051 -0.06223 2.28023 X29 -9.03631 0.00003 0.00000 -0.02260 -0.02481 -9.06112 Y29 -2.51654 -0.00004 0.00000 -0.02621 -0.02732 -2.54386 Z29 1.47508 -0.00010 0.00000 -0.06491 -0.06936 1.40572 X30 -8.22359 0.00024 0.00000 0.00232 0.00265 -8.22094 Y30 -4.73751 0.00036 0.00000 -0.01496 -0.01713 -4.75464 Z30 -0.89004 0.00070 0.00000 -0.06384 -0.06639 -0.95643 X31 -7.60730 -0.00006 0.00000 -0.00492 -0.00716 -7.61446 Y31 3.26053 -0.00035 0.00000 0.00425 0.00213 3.26266 Z31 -1.28476 0.00000 0.00000 0.06187 0.05519 -1.22958 X32 -9.30751 0.00024 0.00000 0.00437 0.00200 -9.30551 Y32 2.29429 0.00006 0.00000 -0.01681 -0.01915 2.27514 Z32 -0.64382 -0.00002 0.00000 0.05212 0.04473 -0.59909 X33 -7.66717 -0.00008 0.00000 -0.01083 -0.01427 -7.68144 Y33 5.20943 0.00022 0.00000 -0.00984 -0.01158 5.19785 Z33 -0.62309 0.00010 0.00000 0.10703 0.09918 -0.52391 X34 -7.59535 0.00000 0.00000 -0.01839 -0.01910 -7.61445 Y34 3.26711 0.00011 0.00000 0.05226 0.04896 3.31608 Z34 -3.34607 -0.00004 0.00000 0.06089 0.05417 -3.29191 X35 -2.87253 -0.00100 0.00000 -0.00521 -0.00580 -2.87833 Y35 -6.61363 -0.00099 0.00000 -0.01866 -0.01780 -6.63143 Z35 1.15894 -0.00036 0.00000 -0.03956 -0.03704 1.12190 X36 -4.22431 0.00101 0.00000 -0.05072 -0.05063 -4.27494 Y36 -7.73024 0.00103 0.00000 0.02498 0.02513 -7.70511 Z36 0.70591 0.00037 0.00000 0.01136 0.01345 0.71936 X37 2.15117 -0.00005 0.00000 -0.01398 -0.01710 2.13407 Y37 6.56512 -0.00006 0.00000 0.00092 0.00197 6.56709 Z37 -1.51609 0.00005 0.00000 -0.03702 -0.03830 -1.55438 X38 2.41840 -0.00002 0.00000 -0.00498 -0.00531 2.41309 Y38 -6.20009 0.00005 0.00000 0.00969 0.01207 -6.18803 Z38 0.54551 -0.00004 0.00000 0.03323 0.03947 0.58498 X39 5.64442 0.00001 0.00000 -0.02291 -0.02538 5.61904 Y39 -1.75103 0.00001 0.00000 0.02153 0.02547 -1.72556 Z39 1.34070 0.00000 0.00000 0.03661 0.04269 1.38339 X40 -0.87097 -0.00018 0.00000 0.01947 0.01338 -0.85759 Y40 4.96955 -0.00008 0.00000 0.00869 0.01140 4.98095 Z40 3.13440 0.00022 0.00000 -0.00383 -0.00644 3.12796 X41 0.13561 0.00002 0.00000 0.05011 0.04259 0.17820 Y41 4.04387 0.00003 0.00000 0.02601 0.03041 4.07428 Z41 5.46711 -0.00002 0.00000 -0.00918 -0.01049 5.45662 X42 2.13925 -0.00005 0.00000 0.05239 0.04516 2.18441 Y42 3.59475 0.00003 0.00000 0.04107 0.04604 3.64079 Z42 5.29061 0.00001 0.00000 -0.02592 -0.02548 5.26513 X43 -0.13711 0.00000 0.00000 0.05336 0.04425 -0.09286 Y43 5.45032 -0.00002 0.00000 0.02977 0.03491 5.48523 Z43 6.94170 -0.00004 0.00000 -0.01218 -0.01451 6.92719 X44 -0.92050 0.00008 0.00000 0.06773 0.06043 -0.86007 Y44 2.34791 0.00009 0.00000 0.01941 0.02373 2.37165 Z44 5.94444 0.00000 0.00000 0.00783 0.00672 5.95116 X45 -0.09216 0.00012 0.00000 0.01071 0.00440 -0.08776 Y45 6.55687 0.00007 0.00000 0.00940 0.01212 6.56899 Z45 2.70908 -0.00008 0.00000 -0.02236 -0.02530 2.68378 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.099181 0.001800 NO RMS Displacement 0.025631 0.001200 NO Predicted change in Energy=-4.112652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275283 1.303972 0.067506 2 6 0 -1.522576 1.718542 -0.618799 3 1 0 -1.392431 1.559219 -1.691861 4 1 0 -1.628467 2.795987 -0.492880 5 6 0 -2.791203 1.009873 -0.140608 6 1 0 -2.803561 1.007881 0.954510 7 6 0 -2.696701 -1.388229 0.307474 8 1 0 -2.391814 -1.003344 1.288621 9 6 0 -1.591128 -2.335684 -0.191151 10 1 0 -1.781578 -2.574141 -1.243788 11 6 0 -0.206923 -1.715264 -0.067584 12 6 0 0.965444 -2.594396 -0.475311 13 1 0 0.709230 -3.178808 -1.361652 14 6 0 2.026568 -1.572650 -0.858784 15 1 0 2.807351 -1.964952 -1.498561 16 6 0 1.181164 -0.522942 -1.566353 17 1 0 1.050373 -0.890905 -2.587199 18 6 0 1.569181 0.940776 -1.635412 19 1 0 1.092849 1.377703 -2.511596 20 1 0 2.644157 1.064400 -1.749122 21 6 0 1.097063 1.727890 -0.400065 22 1 0 1.798492 1.612731 0.417663 23 8 0 -0.097572 -0.562844 -0.921110 24 1 0 -0.069542 -1.391307 0.971843 25 1 0 -0.312999 0.617938 0.894004 26 8 0 -2.799103 -0.323035 -0.620735 27 6 0 -4.044290 -2.077230 0.445867 28 1 0 -4.018738 -2.857130 1.206648 29 1 0 -4.794936 -1.346151 0.743874 30 1 0 -4.350333 -2.516048 -0.506123 31 6 0 -4.029397 1.726527 -0.650664 32 1 0 -4.924263 1.203952 -0.317023 33 1 0 -4.064841 2.750586 -0.277240 34 1 0 -4.029392 1.754793 -1.742001 35 8 0 -1.523144 -3.509202 0.593683 36 1 0 -2.262201 -4.077370 0.380668 37 17 0 1.129300 3.475154 -0.822543 38 1 0 1.276950 -3.274562 0.309556 39 35 0 2.973470 -0.913126 0.732058 40 8 0 -0.453817 2.635804 1.655243 41 6 0 0.094300 2.156015 2.887521 42 1 0 1.155941 1.926623 2.786186 43 1 0 -0.049139 2.902657 3.665714 44 1 0 -0.455130 1.255022 3.149216 45 1 0 -0.046439 3.476162 1.420195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482775 0.000000 3 H 2.099653 1.092605 0.000000 4 H 2.090753 1.089934 1.738639 0.000000 5 C 2.541586 1.529801 2.159799 2.160151 0.000000 6 H 2.695671 2.149713 3.049352 2.583236 1.095190 7 C 3.628884 3.447982 3.792876 4.391965 2.441435 8 H 3.360735 3.435475 4.055708 4.265133 2.501050 9 C 3.878847 4.077295 4.178742 5.140670 3.554643 10 H 4.362131 4.345667 4.175748 5.424535 3.883492 11 C 3.023030 3.718306 3.842648 4.749005 3.756355 12 C 4.126903 4.981191 4.928700 5.982049 5.216817 13 H 4.806982 5.432938 5.193738 6.474393 5.593659 14 C 3.798880 4.846231 4.710857 5.707728 5.513268 15 H 4.758263 5.752423 5.485920 6.584407 6.483628 16 C 2.851025 3.637625 3.312784 4.479024 4.490208 17 H 3.690841 4.159793 3.573798 5.015529 4.935227 18 C 2.536511 3.346249 3.026021 3.869385 4.610006 19 H 2.920442 3.246428 2.623266 3.673187 4.565384 20 H 3.446833 4.366600 4.067206 4.778269 5.668636 21 C 1.510517 2.628771 2.809763 2.928816 3.962509 22 H 2.125673 3.480652 3.825565 3.738079 4.662660 23 O 2.119893 2.706796 2.602665 3.716014 3.215317 24 H 2.850384 3.783201 4.189387 4.702031 3.796136 25 H 1.074786 2.227774 2.955991 2.897896 2.713950 26 O 3.080665 2.407813 2.582425 3.333922 1.416767 27 C 5.077510 4.679791 4.982570 5.519573 3.382955 28 H 5.711907 5.522668 5.899406 6.368636 4.275004 29 H 5.282792 4.685890 5.094214 5.358488 3.216847 30 H 5.614948 5.093197 5.173293 5.968789 3.872545 31 C 3.845477 2.507037 2.840013 2.633079 1.518840 32 H 4.665928 3.453599 3.806604 3.664392 2.149124 33 H 4.070908 2.764940 3.249967 2.446320 2.161228 34 H 4.191765 2.747185 2.644679 2.899798 2.156961 35 O 5.000067 5.366509 5.561446 6.398993 4.750705 36 H 5.744977 5.927780 6.068197 6.957567 5.141169 37 Cl 2.734789 3.187420 3.284151 2.859235 4.681131 38 H 4.840557 5.799162 5.873390 6.777678 5.925277 39 Br 3.988928 5.381906 5.572160 6.036209 6.139293 40 O 2.080039 2.674861 3.639113 2.453548 3.366319 41 C 2.969016 3.885865 4.851523 3.847674 4.336972 42 H 3.134855 4.337242 5.165471 4.388735 4.998649 43 H 3.943860 4.682968 5.684441 4.449669 5.058619 44 H 3.087342 3.943631 4.940354 4.125065 4.042311 45 H 2.569153 3.070131 3.895030 2.573967 4.006546 6 7 8 9 10 6 H 0.000000 7 C 2.484234 0.000000 8 H 2.079950 1.097152 0.000000 9 C 3.736571 1.539022 2.146149 0.000000 10 H 4.325257 2.156444 3.041856 1.095983 0.000000 11 C 3.899067 2.539018 2.668308 1.521911 2.144916 12 C 5.406125 3.934323 4.112674 2.585293 2.852560 13 H 5.935712 4.194344 4.623101 2.715249 2.565861 14 C 5.768651 4.868618 4.945459 3.757084 3.956412 15 H 6.807175 5.821423 5.976989 4.603627 4.636194 16 C 4.957439 4.392924 4.598677 3.586477 3.617915 17 H 5.567935 4.760990 5.184909 3.847851 3.557806 18 C 5.082625 5.234197 5.293303 4.775839 4.871920 19 H 5.228065 5.473410 5.679252 5.135897 5.048439 20 H 6.081978 6.226536 6.234137 5.650265 5.751650 21 C 4.191439 4.960187 4.741683 4.876746 5.244608 22 H 4.672574 5.405984 5.016083 5.239290 5.753888 23 O 3.647945 2.991011 3.215664 2.430331 2.642975 24 H 3.637481 2.709864 2.375671 2.135328 3.039603 25 H 2.521630 3.170293 2.665661 3.396330 4.112937 26 O 2.062221 1.416579 2.067449 2.386316 2.547750 27 C 3.363931 1.519826 2.143395 2.547665 2.867354 28 H 4.059377 2.171167 2.467818 2.849393 3.330106 29 H 3.090535 2.143549 2.487822 3.481068 3.813015 30 H 4.116312 2.160651 3.056987 2.782975 2.673205 31 C 2.143761 3.520769 3.727560 4.760028 4.888787 32 H 2.480446 3.474396 3.723378 4.863605 5.000935 33 H 2.478922 4.398124 4.398060 5.656573 5.873690 34 H 3.054785 3.981834 4.412896 5.008221 4.903117 35 O 4.708896 2.440835 2.741688 1.413411 2.077842 36 H 5.146080 2.725000 3.207930 1.952123 2.264852 37 Cl 4.971193 6.290288 6.075542 6.447110 6.726414 38 H 5.950282 4.398655 4.424572 3.059097 3.501152 39 Br 6.092113 5.705860 5.394829 4.869450 5.410492 40 O 2.943206 4.799985 4.139281 5.423868 6.108262 41 C 3.667743 5.196922 4.326522 5.700373 6.554465 42 H 4.458338 5.654654 4.838799 5.880322 6.717633 43 H 4.304375 6.057975 5.137659 6.685309 7.556446 44 H 3.223809 4.481843 3.508957 5.034056 5.976658 45 H 3.729745 5.650163 5.058070 6.225758 6.834741 11 12 13 14 15 11 C 0.000000 12 C 1.521039 0.000000 13 H 2.157756 1.092145 0.000000 14 C 2.373778 1.522170 2.137287 0.000000 15 H 3.346026 2.199059 2.427818 1.082976 0.000000 16 C 2.365318 2.351134 2.705226 1.522252 2.174506 17 H 2.934080 2.714621 2.617793 2.098846 2.329310 18 C 3.559098 3.769320 4.217277 2.670143 3.161495 19 H 4.150789 4.465452 4.715010 3.508305 3.890900 20 H 4.322356 4.222258 4.679625 2.850991 3.044074 21 C 3.696786 4.324944 5.015051 3.459475 4.215312 22 H 3.915700 4.380786 5.226021 3.439184 4.182048 23 O 1.438241 2.335796 2.772774 2.352779 3.276879 24 H 1.097374 2.147760 3.040862 2.788864 3.835163 25 H 2.525813 3.718673 4.533014 3.653015 4.704495 26 O 2.993939 4.399096 4.583972 4.990522 5.907520 27 C 3.888449 5.119909 5.203514 6.229931 7.123089 28 H 4.178212 5.266886 5.390114 6.516259 7.396596 29 H 4.673817 6.018846 6.171524 7.010901 7.950232 30 H 4.242807 5.316444 5.174008 6.455946 7.247143 31 C 5.176602 6.606781 6.857288 6.899464 7.815822 32 H 5.553137 7.010075 7.213604 7.504470 8.438948 33 H 5.905193 7.342468 7.689305 7.492252 8.423476 34 H 5.427360 6.743021 6.851250 6.966104 7.786965 35 O 2.321190 2.858791 2.985965 4.296551 5.051275 36 H 3.163011 3.653711 3.559845 5.118926 5.804668 37 Cl 5.412569 6.081682 6.688969 5.127059 5.733029 38 H 2.185298 1.084287 1.767600 2.196236 2.706749 39 Br 3.376056 2.883848 3.826711 1.965293 2.471760 40 O 4.686244 5.823105 6.653123 5.493972 6.461320 41 C 4.879567 5.885060 6.847915 5.627736 6.601570 42 H 4.823354 5.577927 6.593143 5.127252 6.019183 43 H 5.940336 6.956656 7.926773 6.693879 7.650025 44 H 4.385431 5.474783 6.431369 5.497147 6.527928 45 H 5.402790 6.439606 7.252470 5.914526 6.802131 16 17 18 19 20 16 C 0.000000 17 H 1.092992 0.000000 18 C 1.515849 2.128408 0.000000 19 H 2.124555 2.270266 1.088805 0.000000 20 H 2.166428 2.658146 1.088020 1.756725 0.000000 21 C 2.536443 3.412305 1.539001 2.140376 2.157238 22 H 2.979683 3.982094 2.172377 3.022206 2.389722 23 O 1.432863 2.049697 2.355667 2.777133 3.294026 24 H 2.959859 3.764491 3.862875 4.599230 4.560517 25 H 3.096367 4.031646 3.169349 3.761882 3.991268 26 O 4.095934 4.359808 4.659259 4.649210 5.729513 27 C 5.811214 6.046689 6.704561 6.861001 7.708641 28 H 6.338529 6.629872 7.329819 7.608382 8.277026 29 H 6.459767 6.743214 7.168893 7.258338 8.207673 30 H 5.974447 6.011621 6.947343 6.986519 7.955347 31 C 5.748786 6.033671 5.738572 5.460965 6.795686 32 H 6.466778 6.725950 6.631156 6.407181 7.703984 33 H 6.316515 6.690425 6.071429 5.786097 7.072504 34 H 5.689360 5.789481 5.658446 5.193440 6.709169 35 O 4.571300 4.857620 5.859492 6.353583 6.616114 36 H 5.318046 5.471283 6.627659 7.027046 7.419310 37 Cl 4.067028 4.709854 2.697652 2.693238 2.994174 38 H 3.331610 3.758238 4.651599 5.443929 4.993396 39 Br 2.940629 3.836179 3.318719 4.393851 3.189876 40 O 4.798908 5.718268 4.218300 4.619257 4.863790 41 C 5.309904 6.338009 4.910092 5.545568 5.402949 42 H 4.994557 6.068186 4.548977 5.326517 4.850488 43 H 6.373609 7.395875 5.879615 6.464423 6.320876 44 H 5.298604 6.306981 5.204734 5.869930 5.799624 45 H 5.139972 6.027726 4.286624 4.600053 4.806296 21 22 23 24 25 21 C 0.000000 22 H 1.083487 0.000000 23 O 2.635546 3.181273 0.000000 24 H 3.601734 3.580630 2.066497 0.000000 25 H 2.212438 2.382207 2.176073 2.025438 0.000000 26 O 4.408526 5.095424 2.728736 3.335868 3.059506 27 C 6.451980 6.910478 4.442811 4.067648 4.624639 28 H 7.055165 7.378505 5.016637 4.218995 5.089828 29 H 6.743439 7.234272 5.044895 4.731105 4.895706 30 H 6.906256 7.463796 4.698212 4.666326 5.299272 31 C 5.132582 5.926092 4.557807 5.294702 4.174516 32 H 6.044648 6.775124 5.175271 5.653747 4.803514 33 H 5.263672 6.013009 5.208897 5.888795 4.471724 34 H 5.299251 6.216797 4.637296 5.739627 4.696013 35 O 5.939709 6.107245 3.606643 2.596428 4.311372 36 H 6.752425 6.990554 4.328064 3.517410 5.109679 37 Cl 1.797905 2.335498 4.221417 5.323485 3.631866 38 H 5.055734 4.916231 3.279828 2.407969 4.245124 39 Br 3.431846 2.803456 3.505277 3.089673 3.629223 40 O 2.730170 2.766077 4.122603 4.102722 2.161272 41 C 3.463675 3.049529 4.683447 4.034868 2.550624 42 H 3.192986 2.474127 4.638188 3.975212 2.729614 43 H 4.384565 3.953161 5.748999 5.069071 3.601658 44 H 3.902602 3.559235 4.472140 3.448578 2.347778 45 H 2.770812 2.807351 4.668821 4.888130 2.918454 26 27 28 29 30 26 O 0.000000 27 C 2.401110 0.000000 28 H 3.353875 1.089810 0.000000 29 H 2.625314 1.089382 1.760597 0.000000 30 H 2.688634 1.092020 1.777604 1.768847 0.000000 31 C 2.390654 3.958683 4.945669 3.460078 4.257151 32 H 2.634433 3.481739 4.431020 2.765005 3.768760 33 H 3.341741 4.881712 5.800908 4.284737 5.279330 34 H 2.662371 4.412640 5.473983 4.047405 4.457632 35 O 3.640678 2.903200 2.651210 3.925044 3.192009 36 H 3.922512 2.679674 2.292739 3.742489 2.753983 37 Cl 5.468027 7.694405 8.409385 7.797129 8.125331 38 H 5.117730 5.455986 5.387332 6.385546 5.736462 39 Br 5.958259 7.119410 7.272920 7.780474 7.598720 40 O 4.408534 6.047047 6.563706 5.960862 6.811455 41 C 5.179317 6.403902 6.698809 6.384749 7.286957 42 H 5.684228 6.967807 7.221948 7.091898 7.803568 43 H 6.028352 7.150379 7.414841 7.008003 8.078790 44 H 4.711370 5.594110 5.777774 5.602293 6.538737 45 H 5.116293 6.911750 7.478994 6.801495 7.625010 31 32 33 34 35 31 C 0.000000 32 H 1.088663 0.000000 33 H 1.090596 1.769821 0.000000 34 H 1.091703 1.770532 1.771549 0.000000 35 O 5.936544 5.883095 6.812024 6.280632 0.000000 36 H 6.154011 5.955309 7.092485 6.453125 0.956240 37 Cl 5.449715 6.485333 5.272709 5.515175 7.604104 38 H 7.354607 7.674942 8.073505 7.593456 2.824237 39 Br 7.610508 8.243590 7.998705 7.891694 5.194064 40 O 4.350721 5.091652 4.097214 5.010209 6.327043 41 C 5.450513 6.030049 5.260007 6.212752 6.322381 42 H 6.224123 6.864476 6.109014 6.886340 6.444591 43 H 5.988059 6.520324 5.629908 6.812003 7.260992 44 H 5.238015 5.656021 5.196858 6.078580 5.510829 45 H 4.818053 5.654558 4.422137 5.369032 7.187426 36 37 38 39 40 36 H 0.000000 37 Cl 8.366040 0.000000 38 H 3.629759 6.845592 0.000000 39 Br 6.127656 5.007469 2.938209 0.000000 40 O 7.068345 3.057809 6.303876 5.019309 0.000000 41 C 7.119866 4.071355 6.126641 4.728135 1.431481 42 H 7.315609 3.927033 5.762002 3.948041 2.091241 43 H 8.025581 4.675566 7.154044 5.683546 2.068082 44 H 6.274135 4.818120 5.619689 4.722162 2.034334 45 H 7.940155 2.532240 6.968297 5.372079 0.963019 41 42 43 44 45 41 C 0.000000 42 H 1.090858 0.000000 43 H 1.087949 1.782815 0.000000 44 H 1.087265 1.782803 1.773781 0.000000 45 H 1.978798 2.390130 2.317600 2.844294 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097007 1.306196 0.074548 2 6 0 -1.303292 1.875496 -0.573062 3 1 0 -1.221979 1.714403 -1.650662 4 1 0 -1.275445 2.956299 -0.435054 5 6 0 -2.634694 1.318546 -0.065649 6 1 0 -2.617926 1.305108 1.029329 7 6 0 -2.817313 -1.078700 0.359162 8 1 0 -2.442240 -0.744797 1.334647 9 6 0 -1.847423 -2.145992 -0.178231 10 1 0 -2.093233 -2.347420 -1.227126 11 6 0 -0.395851 -1.697624 -0.088125 12 6 0 0.650971 -2.706179 -0.535944 13 1 0 0.302741 -3.245114 -1.419724 14 6 0 1.816631 -1.814659 -0.940210 15 1 0 2.527191 -2.290212 -1.604884 16 6 0 1.084983 -0.662818 -1.614898 17 1 0 0.883653 -1.000341 -2.634787 18 6 0 1.644215 0.744489 -1.682300 19 1 0 1.200632 1.245732 -2.541070 20 1 0 2.722830 0.739587 -1.824960 21 6 0 1.303365 1.567903 -0.427575 22 1 0 2.007461 1.359767 0.369213 23 8 0 -0.171565 -0.556641 -0.934523 24 1 0 -0.192776 -1.404798 0.949778 25 1 0 -0.194843 0.619922 0.895901 26 8 0 -2.815653 0.001981 -0.556710 27 6 0 -4.233793 -1.602637 0.529297 28 1 0 -4.281886 -2.388906 1.282393 29 1 0 -4.882842 -0.790354 0.854391 30 1 0 -4.615720 -1.990286 -0.417470 31 6 0 -3.790911 2.184551 -0.534767 32 1 0 -4.732884 1.769205 -0.180704 33 1 0 -3.692958 3.200981 -0.151784 34 1 0 -3.816677 2.225509 -1.625396 35 8 0 -1.900097 -3.328383 0.594366 36 1 0 -2.707542 -3.801222 0.397262 37 17 0 1.534178 3.303550 -0.835884 38 1 0 0.899292 -3.428033 0.234083 39 35 0 2.878152 -1.292350 0.629102 40 8 0 -0.071586 2.630969 1.677948 41 6 0 0.447597 2.074356 2.890288 42 1 0 1.470858 1.720465 2.757363 43 1 0 0.415837 2.823564 3.678521 44 1 0 -0.199000 1.242758 3.159553 45 1 0 0.427461 3.419101 1.438774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2790394 0.2282030 0.1555382 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4693671909 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4225102545 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.61D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000547 -0.001263 0.008119 Ang= 0.94 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23101875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2769 1349. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2334 1610. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72694556 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021212 0.000006461 -0.000057977 2 6 -0.000018283 -0.000007737 0.000042985 3 1 0.000014269 0.000009518 0.000072758 4 1 0.000023301 -0.000003368 -0.000010660 5 6 -0.000211094 0.000049617 0.000169040 6 1 0.000023607 -0.000000405 -0.000472917 7 6 -0.000167821 0.000191698 0.000171646 8 1 -0.000276488 -0.000232586 -0.000446948 9 6 0.000073560 -0.000040834 0.000029267 10 1 0.000017624 0.000047897 0.000173963 11 6 0.000002981 -0.000122574 0.000084706 12 6 -0.000080394 -0.000026785 -0.000004732 13 1 0.000031000 0.000066373 0.000093327 14 6 0.000035478 0.000033684 -0.000060652 15 1 -0.000051613 0.000048423 0.000041257 16 6 -0.000044437 0.000006909 -0.000020309 17 1 0.000025606 0.000017306 0.000076563 18 6 -0.000057532 -0.000065242 -0.000002990 19 1 -0.000007773 -0.000030241 0.000044048 20 1 -0.000020590 -0.000023294 0.000015526 21 6 0.000022282 0.000013230 -0.000060953 22 1 -0.000008742 -0.000039054 -0.000040423 23 8 0.000006405 -0.000051193 0.000018195 24 1 -0.000045117 -0.000075039 -0.000145014 25 1 0.000036720 0.000033466 -0.000102337 26 8 -0.000101419 0.000063088 0.000413906 27 6 0.000177940 0.000069605 -0.000186882 28 1 0.000024993 0.000108660 -0.000175397 29 1 0.000061595 -0.000010653 -0.000047795 30 1 0.000175838 0.000178152 0.000292859 31 6 0.000314026 0.000012708 -0.000196843 32 1 -0.000007408 -0.000032173 -0.000048839 33 1 0.000130847 -0.000374881 -0.000118414 34 1 0.000008217 -0.000049677 0.000546033 35 8 0.000518027 0.000633120 0.000177459 36 1 -0.000536231 -0.000507616 -0.000238912 37 17 -0.000049044 -0.000068153 0.000043421 38 1 -0.000035939 0.000038963 -0.000052712 39 35 -0.000044689 -0.000007666 -0.000089319 40 8 0.000352129 0.000353834 0.000239813 41 6 -0.000079646 -0.000087342 -0.000182997 42 1 -0.000235272 0.000074681 -0.000017008 43 1 -0.000018144 0.000017051 -0.000067231 44 1 0.000195503 0.000229035 -0.000051995 45 1 -0.000195483 -0.000446968 0.000153483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633120 RMS 0.000173809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00000 0.00057 0.00082 0.00093 Eigenvalues --- 0.00133 0.00162 0.00187 0.00208 0.00242 Eigenvalues --- 0.00284 0.00319 0.00373 0.00475 0.00524 Eigenvalues --- 0.00633 0.00756 0.00902 0.00959 0.01210 Eigenvalues --- 0.01244 0.01510 0.01729 0.01849 0.02116 Eigenvalues --- 0.02332 0.02422 0.02530 0.02623 0.03124 Eigenvalues --- 0.03186 0.03261 0.03972 0.04059 0.04213 Eigenvalues --- 0.04586 0.04883 0.04905 0.04988 0.05099 Eigenvalues --- 0.05350 0.05562 0.05601 0.05745 0.05905 Eigenvalues --- 0.06125 0.06147 0.06299 0.06419 0.06480 Eigenvalues --- 0.06798 0.07060 0.07364 0.07931 0.08250 Eigenvalues --- 0.09053 0.09279 0.09588 0.09890 0.10078 Eigenvalues --- 0.10522 0.10785 0.11238 0.11321 0.11768 Eigenvalues --- 0.12753 0.13028 0.13400 0.13430 0.14078 Eigenvalues --- 0.14818 0.14887 0.15829 0.16217 0.17484 Eigenvalues --- 0.18130 0.18514 0.19112 0.19196 0.19548 Eigenvalues --- 0.20949 0.23598 0.24122 0.25382 0.27648 Eigenvalues --- 0.29740 0.30860 0.32340 0.34527 0.35555 Eigenvalues --- 0.38164 0.40593 0.44406 0.49061 0.49752 Eigenvalues --- 0.51490 0.53022 0.57162 0.58522 0.61177 Eigenvalues --- 0.63571 0.65948 0.67472 0.68389 0.72852 Eigenvalues --- 0.73203 0.73530 0.75708 0.76724 0.78931 Eigenvalues --- 0.80973 0.81005 0.81992 0.83623 0.83993 Eigenvalues --- 0.84175 0.84883 0.85348 0.86186 0.87365 Eigenvalues --- 0.87785 0.89082 0.91065 0.92019 0.93006 Eigenvalues --- 0.95580 0.98906 1.17903 1.20137 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54430 0.45277 -0.26698 -0.21347 -0.21124 Z43 Z45 X4 Z23 Z3 1 -0.19691 -0.16155 -0.15045 -0.13592 0.13217 RFO step: Lambda0=7.650879761D-08 Lambda=-9.02152376D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 TrRot= -0.001547 0.001356 0.001033 -1.300171 -0.000850 1.300170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.52021 0.00002 0.00000 0.01025 0.00867 -0.51153 Y1 2.46415 0.00001 0.00000 0.00669 0.00815 2.47230 Z1 0.12757 -0.00006 0.00000 0.00359 0.00248 0.13005 X2 -2.87725 -0.00002 0.00000 0.00190 0.00062 -2.87663 Y2 3.24757 -0.00001 0.00000 0.00149 0.00190 3.24947 Z2 -1.16936 0.00004 0.00000 0.01594 0.01366 -1.15570 X3 -2.63131 0.00001 0.00000 -0.00596 -0.00678 -2.63810 Y3 2.94650 0.00001 0.00000 0.00606 0.00481 2.95130 Z3 -3.19715 0.00007 0.00000 0.01435 0.01237 -3.18479 X4 -3.07736 0.00002 0.00000 -0.00256 -0.00389 -3.08125 Y4 5.28365 0.00000 0.00000 0.00058 0.00119 5.28484 Z4 -0.93141 -0.00001 0.00000 0.01989 0.01589 -0.91551 X5 -5.27461 -0.00021 0.00000 0.00927 0.00777 -5.26683 Y5 1.90838 0.00005 0.00000 -0.00671 -0.00555 1.90283 Z5 -0.26571 0.00017 0.00000 0.02364 0.02192 -0.24379 X6 -5.29796 0.00002 0.00000 0.02534 0.02338 -5.27458 Y6 1.90462 0.00000 0.00000 -0.02397 -0.02112 1.88350 Z6 1.80376 -0.00047 0.00000 0.02347 0.02176 1.82553 X7 -5.09603 -0.00017 0.00000 -0.01803 -0.01970 -5.11573 Y7 -2.62337 0.00019 0.00000 -0.01820 -0.01638 -2.63975 Z7 0.58104 0.00017 0.00000 -0.01797 -0.01594 0.56510 X8 -4.51987 -0.00028 0.00000 -0.04301 -0.04511 -4.56498 Y8 -1.89605 -0.00023 0.00000 -0.03894 -0.03558 -1.93163 Z8 2.43514 -0.00045 0.00000 -0.00156 0.00002 2.43516 X9 -3.00680 0.00007 0.00000 -0.00555 -0.00702 -3.01381 Y9 -4.41380 -0.00004 0.00000 -0.00820 -0.00715 -4.42095 Z9 -0.36122 0.00003 0.00000 -0.00872 -0.00475 -0.36598 X10 -3.36669 0.00002 0.00000 0.00958 0.00857 -3.35813 Y10 -4.86442 0.00005 0.00000 -0.00553 -0.00611 -4.87053 Z10 -2.35042 0.00017 0.00000 -0.01182 -0.00756 -2.35798 X11 -0.39103 0.00000 0.00000 -0.00988 -0.01141 -0.40244 Y11 -3.24138 -0.00012 0.00000 -0.00164 -0.00038 -3.24176 Z11 -0.12771 0.00008 0.00000 0.00877 0.01237 -0.11535 X12 1.82442 -0.00008 0.00000 -0.00277 -0.00413 1.82030 Y12 -4.90270 -0.00003 0.00000 0.00073 0.00137 -4.90133 Z12 -0.89821 0.00000 0.00000 0.02388 0.02934 -0.86887 X13 1.34025 0.00003 0.00000 0.00543 0.00445 1.34470 Y13 -6.00708 0.00007 0.00000 -0.00841 -0.00914 -6.01621 Z13 -2.57315 0.00009 0.00000 0.02798 0.03425 -2.53890 X14 3.82966 0.00004 0.00000 -0.00445 -0.00563 3.82403 Y14 -2.97188 0.00003 0.00000 0.00114 0.00118 -2.97070 Z14 -1.62287 -0.00006 0.00000 0.02068 0.02502 -1.59785 X15 5.30512 -0.00005 0.00000 0.00006 -0.00086 5.30427 Y15 -3.71322 0.00005 0.00000 -0.00113 -0.00207 -3.71529 Z15 -2.83187 0.00004 0.00000 0.02830 0.03358 -2.79829 X16 2.23208 -0.00004 0.00000 -0.00479 -0.00567 2.22641 Y16 -0.98822 0.00001 0.00000 -0.00864 -0.00970 -0.99792 Z16 -2.95998 -0.00002 0.00000 0.00814 0.01050 -2.94948 X17 1.98492 0.00003 0.00000 -0.00295 -0.00339 1.98152 Y17 -1.68357 0.00002 0.00000 -0.02145 -0.02409 -1.70766 Z17 -4.88910 0.00008 0.00000 0.01264 0.01552 -4.87358 X18 2.96532 -0.00006 0.00000 -0.00676 -0.00760 2.95772 Y18 1.77781 -0.00007 0.00000 -0.00920 -0.01038 1.76743 Z18 -3.09048 0.00000 0.00000 -0.01088 -0.01063 -3.10111 X19 2.06518 -0.00001 0.00000 -0.01520 -0.01567 2.04952 Y19 2.60348 -0.00003 0.00000 -0.01980 -0.02234 2.58114 Z19 -4.74623 0.00004 0.00000 -0.01152 -0.01214 -4.75837 X20 4.99673 -0.00002 0.00000 -0.00779 -0.00858 4.98815 Y20 2.01142 -0.00002 0.00000 -0.00952 -0.01089 2.00053 Z20 -3.30536 0.00002 0.00000 -0.02210 -0.02157 -3.32693 X21 2.07315 0.00002 0.00000 0.00403 0.00267 2.07581 Y21 3.26524 0.00001 0.00000 0.00465 0.00537 3.27061 Z21 -0.75601 -0.00006 0.00000 -0.01567 -0.01684 -0.77286 X22 3.39866 -0.00001 0.00000 0.01308 0.01136 3.41002 Y22 3.04762 -0.00004 0.00000 0.01544 0.01742 3.06504 Z22 0.78927 -0.00004 0.00000 -0.02218 -0.02288 0.76639 X23 -0.18439 0.00001 0.00000 -0.00359 -0.00474 -0.18913 Y23 -1.06362 -0.00005 0.00000 -0.00247 -0.00253 -1.06615 Z23 -1.74065 0.00002 0.00000 0.00846 0.01032 -1.73032 X24 -0.13142 -0.00005 0.00000 -0.02435 -0.02632 -0.15774 Y24 -2.62919 -0.00008 0.00000 0.00054 0.00341 -2.62578 Z24 1.83652 -0.00015 0.00000 0.00962 0.01277 1.84929 X25 -0.59148 0.00004 0.00000 0.02134 0.01941 -0.57207 Y25 1.16773 0.00003 0.00000 0.00898 0.01173 1.17946 Z25 1.68942 -0.00010 0.00000 0.00603 0.00597 1.69540 X26 -5.28954 -0.00010 0.00000 0.00497 0.00369 -5.28585 Y26 -0.61045 0.00006 0.00000 0.00148 0.00188 -0.60857 Z26 -1.17302 0.00041 0.00000 0.00176 0.00209 -1.17092 X27 -7.64260 0.00018 0.00000 -0.02136 -0.02309 -7.66569 Y27 -3.92540 0.00007 0.00000 -0.02390 -0.02190 -3.94730 Z27 0.84257 -0.00019 0.00000 -0.06855 -0.06603 0.77654 X28 -7.59431 0.00002 0.00000 -0.03790 -0.03995 -7.63426 Y28 -5.39919 0.00011 0.00000 -0.04802 -0.04487 -5.44406 Z28 2.28023 -0.00018 0.00000 -0.09122 -0.08746 2.19277 X29 -9.06112 0.00006 0.00000 -0.02881 -0.03066 -9.09178 Y29 -2.54386 -0.00001 0.00000 -0.03335 -0.03089 -2.57475 Z29 1.40572 -0.00005 0.00000 -0.06445 -0.06337 1.34235 X30 -8.22094 0.00018 0.00000 0.00173 0.00042 -8.22052 Y30 -4.75464 0.00018 0.00000 0.00294 0.00344 -4.75120 Z30 -0.95643 0.00029 0.00000 -0.08970 -0.08664 -1.04307 X31 -7.61446 0.00031 0.00000 0.00159 0.00031 -7.61415 Y31 3.26266 0.00001 0.00000 -0.00063 -0.00023 3.26243 Z31 -1.22958 -0.00020 0.00000 0.05186 0.04849 -1.18109 X32 -9.30551 -0.00001 0.00000 0.00644 0.00502 -9.30049 Y32 2.27514 -0.00003 0.00000 -0.00547 -0.00455 2.27059 Z32 -0.59909 -0.00005 0.00000 0.05767 0.05473 -0.54436 X33 -7.68144 0.00013 0.00000 0.00668 0.00524 -7.67619 Y33 5.19785 -0.00037 0.00000 -0.00572 -0.00473 5.19312 Z33 -0.52391 -0.00012 0.00000 0.06473 0.05977 -0.46414 X34 -7.61445 0.00001 0.00000 -0.01360 -0.01440 -7.62885 Y34 3.31608 -0.00005 0.00000 0.01207 0.01078 3.32686 Z34 -3.29191 0.00055 0.00000 0.05290 0.04948 -3.24243 X35 -2.87833 0.00052 0.00000 -0.01284 -0.01464 -2.89297 Y35 -6.63143 0.00063 0.00000 -0.01033 -0.00806 -6.63949 Z35 1.12190 0.00018 0.00000 -0.01088 -0.00506 1.11683 X36 -4.27494 -0.00054 0.00000 0.02634 0.02464 -4.25030 Y36 -7.70511 -0.00051 0.00000 -0.04234 -0.04044 -7.74556 Z36 0.71936 -0.00024 0.00000 -0.06814 -0.06173 0.65763 X37 2.13407 -0.00005 0.00000 -0.00550 -0.00668 2.12739 Y37 6.56709 -0.00007 0.00000 -0.00024 -0.00019 6.56690 Z37 -1.55438 0.00004 0.00000 -0.03507 -0.03893 -1.59331 X38 2.41309 -0.00004 0.00000 -0.00497 -0.00666 2.40643 Y38 -6.18803 0.00004 0.00000 0.00891 0.01077 -6.17725 Z38 0.58498 -0.00005 0.00000 0.03141 0.03805 0.62303 X39 5.61904 -0.00004 0.00000 -0.01544 -0.01731 5.60174 Y39 -1.72556 -0.00001 0.00000 0.01782 0.02032 -1.70524 Z39 1.38339 -0.00009 0.00000 0.01961 0.02332 1.40671 X40 -0.85759 0.00035 0.00000 0.02802 0.02577 -0.83182 Y40 4.98095 0.00035 0.00000 0.01683 0.02074 5.00169 Z40 3.12796 0.00024 0.00000 -0.00204 -0.00528 3.12267 X41 0.17820 -0.00008 0.00000 0.04185 0.03907 0.21727 Y41 4.07428 -0.00009 0.00000 0.03759 0.04341 4.11768 Z41 5.45662 -0.00018 0.00000 -0.00072 -0.00300 5.45362 X42 2.18441 -0.00024 0.00000 0.04468 0.04194 2.22635 Y42 3.64079 0.00007 0.00000 0.05477 0.06043 3.70122 Z42 5.26513 -0.00002 0.00000 -0.00337 -0.00486 5.26027 X43 -0.09286 -0.00002 0.00000 0.03299 0.02988 -0.06298 Y43 5.48523 0.00002 0.00000 0.04307 0.05009 5.53532 Z43 6.92719 -0.00007 0.00000 -0.00795 -0.01146 6.91573 X44 -0.86007 0.00020 0.00000 0.05880 0.05590 -0.80417 Y44 2.37165 0.00023 0.00000 0.03085 0.03709 2.40873 Z44 5.95116 -0.00005 0.00000 0.01078 0.00966 5.96082 X45 -0.08776 -0.00020 0.00000 0.01326 0.01111 -0.07665 Y45 6.56899 -0.00045 0.00000 0.02024 0.02378 6.59277 Z45 2.68378 0.00015 0.00000 -0.01280 -0.01718 2.66660 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.087463 0.001800 NO RMS Displacement 0.025685 0.001200 NO Predicted change in Energy=-3.081771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270692 1.308287 0.068819 2 6 0 -1.522250 1.719548 -0.611569 3 1 0 -1.396021 1.561763 -1.685317 4 1 0 -1.630527 2.796617 -0.484469 5 6 0 -2.787088 1.006936 -0.129010 6 1 0 -2.791190 0.996707 0.966026 7 6 0 -2.707127 -1.396897 0.299040 8 1 0 -2.415685 -1.022174 1.288633 9 6 0 -1.594840 -2.339466 -0.193666 10 1 0 -1.777044 -2.577373 -1.247788 11 6 0 -0.212960 -1.715464 -0.061040 12 6 0 0.963260 -2.593671 -0.459787 13 1 0 0.711586 -3.183642 -1.343529 14 6 0 2.023588 -1.572027 -0.845546 15 1 0 2.806899 -1.966049 -1.480792 16 6 0 1.178165 -0.528074 -1.560797 17 1 0 1.048577 -0.903653 -2.578989 18 6 0 1.565161 0.935282 -1.641035 19 1 0 1.084557 1.365879 -2.518020 20 1 0 2.639616 1.058637 -1.760536 21 6 0 1.098474 1.730731 -0.408978 22 1 0 1.804506 1.621949 0.405558 23 8 0 -0.100083 -0.564184 -0.915647 24 1 0 -0.083471 -1.389505 0.978600 25 1 0 -0.302726 0.624144 0.897165 26 8 0 -2.797151 -0.322040 -0.619627 27 6 0 -4.056508 -2.088820 0.410927 28 1 0 -4.039878 -2.880873 1.160365 29 1 0 -4.811163 -1.362498 0.710340 30 1 0 -4.350112 -2.514225 -0.551971 31 6 0 -4.029233 1.726405 -0.625004 32 1 0 -4.921606 1.201544 -0.288061 33 1 0 -4.062066 2.748083 -0.245611 34 1 0 -4.037014 1.760499 -1.715820 35 8 0 -1.530892 -3.513465 0.591003 36 1 0 -2.249163 -4.098771 0.348001 37 17 0 1.125766 3.475056 -0.843146 38 1 0 1.273426 -3.268862 0.329692 39 35 0 2.964312 -0.902373 0.744397 40 8 0 -0.440182 2.646781 1.652447 41 6 0 0.114975 2.178984 2.885931 42 1 0 1.178135 1.958603 2.783615 43 1 0 -0.033329 2.929165 3.659648 44 1 0 -0.425550 1.274647 3.154328 45 1 0 -0.040559 3.488745 1.411104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482720 0.000000 3 H 2.099430 1.092595 0.000000 4 H 2.090551 1.089934 1.738359 0.000000 5 C 2.542085 1.529868 2.159859 2.160311 0.000000 6 H 2.693505 2.149771 3.048837 2.586649 1.095092 7 C 3.647909 3.456208 3.796095 4.399831 2.442955 8 H 3.394111 3.453409 4.069499 4.282934 2.502986 9 C 3.889521 4.081116 4.181404 5.144433 3.553033 10 H 4.370458 4.351232 4.179600 5.429907 3.888331 11 C 3.027089 3.717073 3.844232 4.748438 3.747294 12 C 4.126420 4.980427 4.933129 5.981935 5.209500 13 H 4.810096 5.437560 5.203623 6.479736 5.592559 14 C 3.794205 4.843777 4.713764 5.706836 5.505186 15 H 4.753329 5.751582 5.491067 6.585316 6.477549 16 C 2.850800 3.639379 3.318035 4.483392 4.486591 17 H 3.693784 4.166662 3.585105 5.025595 4.936099 18 C 2.536354 3.347682 3.027050 3.874872 4.607974 19 H 2.920916 3.248858 2.623934 3.681579 4.563534 20 H 3.446558 4.367843 4.067574 4.783623 5.666893 21 C 1.510419 2.628566 2.807150 2.930744 3.962304 22 H 2.125611 3.480140 3.823447 3.737840 4.663340 23 O 2.122364 2.707481 2.606050 3.717951 3.210485 24 H 2.853216 3.776895 4.186792 4.696549 3.778793 25 H 1.074819 2.227875 2.956964 2.896827 2.715073 26 O 3.084626 2.406973 2.578289 3.332461 1.416680 27 C 5.098017 4.687390 4.979878 5.527622 3.389197 28 H 5.739974 5.535529 5.901262 6.383129 4.283343 29 H 5.306648 4.697169 5.094474 5.370498 3.227321 30 H 5.624824 5.091679 5.159923 5.967055 3.875630 31 C 3.844846 2.507029 2.843445 2.630379 1.518740 32 H 4.665807 3.453782 3.809440 3.662517 2.149264 33 H 4.067725 2.764503 3.253906 2.443725 2.161193 34 H 4.192208 2.746832 2.648636 2.894986 2.155954 35 O 5.010996 5.369421 5.563970 6.401852 4.746627 36 H 5.764423 5.941550 6.074856 6.972955 5.156079 37 Cl 2.734349 3.185502 3.275569 2.861133 4.681030 38 H 4.837629 5.795344 5.875469 6.773909 5.914442 39 Br 3.976013 5.370508 5.566684 6.025379 6.122655 40 O 2.080425 2.675145 3.637521 2.450670 3.372040 41 C 2.973714 3.888971 4.853904 3.845497 4.345750 42 H 3.145176 4.344710 5.172535 4.389901 5.011193 43 H 3.946852 4.682239 5.682902 4.443233 5.062814 44 H 3.089576 3.947490 4.944332 4.124222 4.053251 45 H 2.570814 3.068660 3.890805 2.569093 4.009333 6 7 8 9 10 6 H 0.000000 7 C 2.486217 0.000000 8 H 2.078691 1.097565 0.000000 9 C 3.729100 1.538954 2.146218 0.000000 10 H 4.324755 2.156677 3.043014 1.095888 0.000000 11 C 3.880465 2.540082 2.674746 1.522026 2.144205 12 C 5.386989 3.934442 4.116290 2.584438 2.851400 13 H 5.922736 4.192624 4.623856 2.711904 2.563203 14 C 5.749980 4.870361 4.956228 3.755920 3.951876 15 H 6.789951 5.822046 5.986317 4.601244 4.630393 16 C 4.946268 4.394240 4.612932 3.583259 3.609828 17 H 5.560783 4.757274 5.193616 3.839138 3.543666 18 C 5.077237 5.239790 5.316175 4.775402 4.864537 19 H 5.224584 5.472260 5.696059 5.129461 5.035026 20 H 6.077140 6.233712 6.259654 5.650912 5.743724 21 C 4.190336 4.976539 4.775948 4.885366 5.247091 22 H 4.671774 5.429513 5.057787 5.254277 5.761541 23 O 3.635813 2.994254 3.229646 2.430470 2.641107 24 H 3.609143 2.710245 2.381234 2.135620 3.039082 25 H 2.517140 3.197421 2.707065 3.412104 4.126032 26 O 2.062383 1.416817 2.068129 2.386839 2.553768 27 C 3.380775 1.520560 2.144855 2.547187 2.861114 28 H 4.078310 2.172623 2.471683 2.846881 3.318392 29 H 3.116330 2.144135 2.487681 3.480865 3.809995 30 H 4.130520 2.161491 3.058766 2.783962 2.666238 31 C 2.143966 3.515229 3.717557 4.758533 4.897216 32 H 2.480598 3.464173 3.702772 4.859530 5.008948 33 H 2.480022 4.394696 4.390821 5.654472 5.881000 34 H 3.054137 3.974595 4.404396 5.009079 4.913618 35 O 4.697940 2.438982 2.734241 1.413530 2.077983 36 H 5.161361 2.740849 3.221486 1.953637 2.254793 37 Cl 4.975728 6.303300 6.108308 6.452302 6.724726 38 H 5.926306 4.398863 4.424558 3.060168 3.503137 39 Br 6.064769 5.710352 5.408781 4.871455 5.408778 40 O 2.953160 4.829294 4.182846 5.440958 6.122936 41 C 3.678261 5.238625 4.382124 5.729204 6.579536 42 H 4.470393 5.703310 4.902606 5.918361 6.749842 43 H 4.312283 6.095711 5.187524 6.711544 7.579276 44 H 3.234527 4.527186 3.566068 5.063410 6.003600 45 H 3.738223 5.675981 5.099471 6.241724 6.847107 11 12 13 14 15 11 C 0.000000 12 C 1.521098 0.000000 13 H 2.157570 1.091974 0.000000 14 C 2.374483 1.522124 2.136970 0.000000 15 H 3.346346 2.198946 2.427285 1.082759 0.000000 16 C 2.365247 2.350552 2.704984 1.521893 2.174154 17 H 2.930968 2.711910 2.615009 2.098140 2.329467 18 C 3.561538 3.769766 4.216946 2.670123 3.159954 19 H 4.149093 4.464198 4.713457 3.508594 3.891535 20 H 4.326790 4.223916 4.678474 2.852558 3.042197 21 C 3.703671 4.326813 5.017382 3.457547 4.211137 22 H 3.927621 4.384970 5.229482 3.437257 4.175743 23 O 1.438242 2.336091 2.775509 2.351731 3.276454 24 H 1.097209 2.148166 3.040284 2.792941 3.838652 25 H 2.529818 3.714616 4.533075 3.643068 4.693990 26 O 2.988594 4.396197 4.585197 4.985281 5.903367 27 C 3.890374 5.119677 5.197256 6.230037 7.120395 28 H 4.182740 5.266761 5.379365 6.519385 7.395334 29 H 4.675798 6.019048 6.167309 7.012738 7.949855 30 H 4.242059 5.314766 5.166766 6.449649 7.237818 31 C 5.169958 6.604192 6.862959 6.896734 7.816603 32 H 5.543629 7.004627 7.216420 7.499280 8.437182 33 H 5.896858 7.337173 7.692758 7.487219 8.422077 34 H 5.426233 6.748270 6.865299 6.970939 7.796251 35 O 2.322696 2.858493 2.979918 4.297347 5.050076 36 H 3.161264 3.638339 3.530548 5.105428 5.784181 37 Cl 5.417137 6.082994 6.690305 5.126318 5.730481 38 H 2.185191 1.084142 1.767087 2.196174 2.706791 39 Br 3.377114 2.883531 3.826016 1.965023 2.471366 40 O 4.692211 5.821813 6.655544 5.487118 6.452822 41 C 4.894784 5.889962 6.855803 5.624661 6.595151 42 H 4.850358 5.593659 6.610119 5.133318 6.020044 43 H 5.953853 6.961655 7.934298 6.692414 7.645530 44 H 4.395970 5.473071 6.434294 5.486422 6.514228 45 H 5.411166 6.442334 7.257718 5.913086 6.798960 16 17 18 19 20 16 C 0.000000 17 H 1.092963 0.000000 18 C 1.515789 2.127980 0.000000 19 H 2.124170 2.270636 1.088804 0.000000 20 H 2.166423 2.655533 1.088095 1.756812 0.000000 21 C 2.536777 3.413417 1.538993 2.140412 2.157206 22 H 2.980176 3.982162 2.171944 3.021788 2.388868 23 O 1.432285 2.049723 2.355339 2.774187 3.294440 24 H 2.963499 3.764840 3.871061 4.602475 4.572906 25 H 3.092284 4.030363 3.166744 3.760082 3.988677 26 O 4.090402 4.355111 4.653374 4.639032 5.724192 27 C 5.807359 6.033747 6.705139 6.851585 7.711019 28 H 6.337851 6.616988 7.336712 7.604291 8.286558 29 H 6.459595 6.735486 7.173999 7.254368 8.214696 30 H 5.960232 5.987368 6.933658 6.961047 7.942435 31 C 5.751120 6.043130 5.740683 5.464828 6.797713 32 H 6.466734 6.732257 6.631710 6.408878 7.704589 33 H 6.318460 6.700634 6.074466 5.793277 7.075434 34 H 5.697341 5.805687 5.663121 5.199013 6.713568 35 O 4.569660 4.849085 5.861646 6.349378 6.620196 36 H 5.304712 5.445286 6.621709 7.013570 7.412486 37 Cl 4.067287 4.710860 2.698175 2.693609 2.995401 38 H 3.330907 3.755688 4.652279 5.442973 4.996276 39 Br 2.940126 3.836005 3.320375 4.395658 3.197761 40 O 4.798300 5.720754 4.218726 4.621507 4.863724 41 C 5.313373 6.343470 4.913579 5.550127 5.405428 42 H 5.005745 6.080034 4.557906 5.335486 4.857487 43 H 6.377560 7.401460 5.884555 6.469707 6.326288 44 H 5.296613 6.307850 5.203231 5.870628 5.796361 45 H 5.143182 6.033260 4.291161 4.605482 4.811244 21 22 23 24 25 21 C 0.000000 22 H 1.083413 0.000000 23 O 2.638159 3.186254 0.000000 24 H 3.613619 3.600235 2.066302 0.000000 25 H 2.212218 2.382797 2.177034 2.027187 0.000000 26 O 4.408416 5.099543 2.724048 3.325338 3.068888 27 C 6.468002 6.936953 4.442703 4.073858 4.656981 28 H 7.080423 7.416331 5.019846 4.232065 5.130372 29 H 6.763486 7.264082 5.047317 4.735374 4.930278 30 H 6.908486 7.476905 4.690167 4.670318 5.322658 31 C 5.132257 5.924988 4.557357 5.277261 4.173588 32 H 6.044503 6.774838 5.172886 5.632541 4.803353 33 H 5.262401 6.009065 5.207434 5.869203 4.466507 34 H 5.299241 6.216333 4.641536 5.728257 4.697222 35 O 5.951060 6.126316 3.607696 2.599320 4.326885 36 H 6.764820 7.011575 4.325351 3.525337 5.137716 37 Cl 1.797753 2.335370 4.221780 5.333383 3.632764 38 H 5.056893 4.920145 3.279128 2.407121 4.238133 39 Br 3.427078 2.798600 3.501519 3.095340 3.609312 40 O 2.730583 2.764713 4.125660 4.107666 2.163424 41 C 3.467655 3.052386 4.692890 4.051100 2.558749 42 H 3.201707 2.482103 4.656483 4.007438 2.744526 43 H 4.389869 3.959237 5.756845 5.083448 3.607909 44 H 3.902283 3.556615 4.477938 3.456663 2.352238 45 H 2.775016 2.810750 4.673708 4.897574 2.922123 26 27 28 29 30 26 O 0.000000 27 C 2.401985 0.000000 28 H 3.355647 1.090542 0.000000 29 H 2.628233 1.089356 1.761495 0.000000 30 H 2.687367 1.092861 1.778418 1.769879 0.000000 31 C 2.390436 3.953459 4.941120 3.454834 4.253380 32 H 2.635252 3.473251 4.420578 2.753781 3.768712 33 H 3.341489 4.881260 5.801931 4.286240 5.279082 34 H 2.660050 4.397804 5.460291 4.029722 4.441378 35 O 3.640636 2.905301 2.649406 3.924420 3.202011 36 H 3.937041 2.703768 2.312979 3.765943 2.781137 37 Cl 5.464172 7.706191 8.431831 7.814242 8.120438 38 H 5.114153 5.459605 5.391823 6.387592 5.742037 39 Br 5.949101 7.128167 7.290142 7.789152 7.601279 40 O 4.419448 6.086469 6.614750 6.005610 6.839810 41 C 5.198513 6.460733 6.770712 6.445318 7.333648 42 H 5.708440 7.029421 7.299529 7.155408 7.854542 43 H 6.043280 7.205576 7.487014 7.067141 8.124213 44 H 4.734621 5.658888 5.857269 5.671086 6.595028 45 H 5.122962 6.945317 7.525254 6.839904 7.646016 31 32 33 34 35 31 C 0.000000 32 H 1.088733 0.000000 33 H 1.090340 1.769857 0.000000 34 H 1.091376 1.770150 1.771289 0.000000 35 O 5.930988 5.873755 6.805420 6.278278 0.000000 36 H 6.168312 5.969914 7.107630 6.464272 0.957886 37 Cl 5.447879 6.484419 5.272489 5.509589 7.612756 38 H 7.347267 7.664500 8.062386 7.594693 2.827068 39 Br 7.595750 8.226794 7.979720 7.884296 5.200788 40 O 4.349157 5.092881 4.090346 5.006787 6.345466 41 C 5.450317 6.032973 5.251485 6.212105 6.354491 42 H 6.228104 6.871329 6.104031 6.890714 6.487673 43 H 5.980980 6.516466 5.613783 6.803744 7.291554 44 H 5.241562 5.663030 5.191806 6.082521 5.542421 45 H 4.812598 5.651819 4.412006 5.360610 7.205873 36 37 38 39 40 36 H 0.000000 37 Cl 8.376863 0.000000 38 H 3.619077 6.846735 0.000000 39 Br 6.128166 5.006239 2.937915 0.000000 40 O 7.104679 3.060427 6.299283 5.001162 0.000000 41 C 7.172200 4.075232 6.128246 4.711651 1.431264 42 H 7.373626 3.931383 5.775570 3.941323 2.090952 43 H 8.078911 4.681523 7.156239 5.671440 2.067396 44 H 6.330455 4.819562 5.613249 4.694502 2.034358 45 H 7.973614 2.538138 6.968591 5.362431 0.962729 41 42 43 44 45 41 C 0.000000 42 H 1.090571 0.000000 43 H 1.087843 1.782433 0.000000 44 H 1.087212 1.782422 1.773870 0.000000 45 H 1.978580 2.389631 2.317139 2.844166 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065751 1.309144 0.075018 2 6 0 -1.267644 1.897998 -0.563074 3 1 0 -1.196043 1.737736 -1.641477 4 1 0 -1.221835 2.978016 -0.423719 5 6 0 -2.604336 1.361135 -0.047778 6 1 0 -2.577701 1.337857 1.046743 7 6 0 -2.845768 -1.035834 0.357537 8 1 0 -2.476313 -0.717433 1.340783 9 6 0 -1.889774 -2.116902 -0.177016 10 1 0 -2.134023 -2.314108 -1.226979 11 6 0 -0.431460 -1.691679 -0.081781 12 6 0 0.599498 -2.719024 -0.523853 13 1 0 0.242683 -3.257413 -1.404323 14 6 0 1.779407 -1.849056 -0.933526 15 1 0 2.481584 -2.339615 -1.595844 16 6 0 1.066212 -0.689358 -1.613683 17 1 0 0.856022 -1.030629 -2.630502 18 6 0 1.649754 0.707320 -1.693581 19 1 0 1.207954 1.211185 -2.551735 20 1 0 2.726966 0.682410 -1.845061 21 6 0 1.334143 1.544164 -0.441151 22 1 0 2.041866 1.328609 0.350334 23 8 0 -0.185231 -0.556453 -0.929822 24 1 0 -0.227616 -1.399803 0.956065 25 1 0 -0.167983 0.625681 0.898220 26 8 0 -2.812863 0.052567 -0.548924 27 6 0 -4.274152 -1.535876 0.505124 28 1 0 -4.345480 -2.331945 1.247060 29 1 0 -4.911758 -0.715991 0.833671 30 1 0 -4.651988 -1.904504 -0.451798 31 6 0 -3.748791 2.251602 -0.499287 32 1 0 -4.695023 1.850994 -0.139429 33 1 0 -3.628576 3.263173 -0.110552 34 1 0 -3.783757 2.300104 -1.589024 35 8 0 -1.966161 -3.298201 0.595491 36 1 0 -2.765430 -3.775478 0.369835 37 17 0 1.590168 3.273259 -0.861383 38 1 0 0.836114 -3.440451 0.250045 39 35 0 2.850075 -1.335877 0.632243 40 8 0 -0.001593 2.638275 1.674225 41 6 0 0.519307 2.082798 2.886092 42 1 0 1.538204 1.718827 2.749269 43 1 0 0.499153 2.836528 3.670240 44 1 0 -0.133225 1.258597 3.163443 45 1 0 0.503607 3.419852 1.427730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2786682 0.2283598 0.1554998 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.2574634460 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.2106515530 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.57D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000955 -0.001162 0.009134 Ang= 1.06 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23185200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1489 1112. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1824 384. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72698643 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061008 -0.000016478 -0.000093243 2 6 0.000011934 -0.000042707 0.000042323 3 1 0.000012677 0.000011006 0.000057504 4 1 0.000022907 -0.000009737 -0.000007248 5 6 -0.000187634 -0.000051834 0.000152629 6 1 0.000032930 -0.000010171 -0.000406147 7 6 -0.000302375 0.000182099 0.000266858 8 1 -0.000394958 -0.000303974 -0.000753297 9 6 -0.000050859 -0.000037155 0.000056176 10 1 0.000025659 0.000039882 0.000156932 11 6 -0.000082100 -0.000028387 0.000073402 12 6 -0.000051027 -0.000020505 -0.000015685 13 1 0.000009985 0.000022050 0.000004086 14 6 0.000050480 0.000006226 -0.000014165 15 1 0.000055447 -0.000022585 -0.000053105 16 6 0.000001105 0.000013253 -0.000016351 17 1 0.000015913 -0.000005914 -0.000019466 18 6 -0.000021157 -0.000098563 0.000009908 19 1 -0.000031729 -0.000020600 0.000040820 20 1 -0.000075237 -0.000039364 0.000027523 21 6 -0.000111734 0.000009269 -0.000011940 22 1 -0.000008052 -0.000049367 -0.000021575 23 8 -0.000027509 0.000118956 0.000020619 24 1 -0.000027736 -0.000037916 -0.000088576 25 1 0.000104037 0.000082085 -0.000005474 26 8 -0.000174438 -0.000134109 0.000582266 27 6 0.000353559 -0.000275218 -0.000348976 28 1 0.000120212 0.000490779 -0.000529874 29 1 0.000018067 -0.000023428 -0.000088860 30 1 0.000322453 0.000417322 0.000795090 31 6 0.000236207 -0.000086249 -0.000091001 32 1 0.000038644 -0.000006841 -0.000035341 33 1 0.000093057 -0.000208863 -0.000050667 34 1 -0.000008587 0.000000595 0.000330393 35 8 -0.000693694 -0.000606334 -0.000277899 36 1 0.000712199 0.000719384 0.000229849 37 17 -0.000058849 -0.000040718 0.000037121 38 1 0.000007826 -0.000014317 0.000017722 39 35 -0.000003846 -0.000004307 0.000017509 40 8 0.000109223 0.000129219 0.000155963 41 6 -0.000118871 -0.000096175 -0.000161482 42 1 -0.000064209 0.000067070 -0.000059218 43 1 -0.000037269 0.000038876 0.000038232 44 1 0.000148784 0.000219870 -0.000048016 45 1 -0.000032445 -0.000276126 0.000084679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795090 RMS 0.000212420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00004 0.00057 0.00082 0.00093 Eigenvalues --- 0.00133 0.00165 0.00187 0.00212 0.00242 Eigenvalues --- 0.00284 0.00319 0.00373 0.00475 0.00524 Eigenvalues --- 0.00633 0.00756 0.00902 0.00958 0.01210 Eigenvalues --- 0.01243 0.01510 0.01729 0.01849 0.02116 Eigenvalues --- 0.02333 0.02422 0.02530 0.02622 0.03123 Eigenvalues --- 0.03187 0.03261 0.03972 0.04059 0.04213 Eigenvalues --- 0.04586 0.04883 0.04905 0.04987 0.05099 Eigenvalues --- 0.05350 0.05561 0.05601 0.05745 0.05905 Eigenvalues --- 0.06125 0.06148 0.06299 0.06419 0.06480 Eigenvalues --- 0.06797 0.07060 0.07365 0.07931 0.08251 Eigenvalues --- 0.09056 0.09279 0.09588 0.09890 0.10078 Eigenvalues --- 0.10523 0.10786 0.11239 0.11322 0.11768 Eigenvalues --- 0.12754 0.13031 0.13401 0.13430 0.14078 Eigenvalues --- 0.14819 0.14887 0.15830 0.16218 0.17483 Eigenvalues --- 0.18130 0.18514 0.19112 0.19194 0.19548 Eigenvalues --- 0.20949 0.23603 0.24122 0.25384 0.27648 Eigenvalues --- 0.29741 0.30861 0.32341 0.34528 0.35557 Eigenvalues --- 0.38164 0.40593 0.44406 0.49061 0.49752 Eigenvalues --- 0.51490 0.53022 0.57163 0.58523 0.61176 Eigenvalues --- 0.63568 0.65945 0.67473 0.68391 0.72851 Eigenvalues --- 0.73203 0.73531 0.75706 0.76719 0.78920 Eigenvalues --- 0.80980 0.81006 0.81992 0.83616 0.83996 Eigenvalues --- 0.84176 0.84882 0.85348 0.86192 0.87362 Eigenvalues --- 0.87789 0.89081 0.91065 0.92019 0.93007 Eigenvalues --- 0.95580 0.98905 1.17902 1.20145 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54424 0.45276 -0.26693 -0.21364 -0.21120 Z43 Z45 X4 Z23 Z3 1 -0.19679 -0.16136 -0.15044 -0.13600 0.13204 RFO step: Lambda0=2.891916221D-07 Lambda=-7.46635587D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 TrRot= -0.002205 0.000818 0.001194 -0.717121 -0.000808 0.717288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.51153 0.00006 0.00000 0.01021 0.00751 -0.50402 Y1 2.47230 -0.00002 0.00000 0.00341 0.00421 2.47652 Z1 0.13005 -0.00009 0.00000 0.00428 0.00385 0.13390 X2 -2.87663 0.00001 0.00000 0.00147 -0.00058 -2.87721 Y2 3.24947 -0.00004 0.00000 -0.00396 -0.00423 3.24524 Z2 -1.15570 0.00004 0.00000 0.01593 0.01365 -1.14205 X3 -2.63810 0.00001 0.00000 -0.00600 -0.00677 -2.64486 Y3 2.95130 0.00001 0.00000 -0.00022 -0.00153 2.94978 Z3 -3.18479 0.00006 0.00000 0.01459 0.01261 -3.17218 X4 -3.08125 0.00002 0.00000 -0.00336 -0.00590 -3.08715 Y4 5.28484 -0.00001 0.00000 -0.00478 -0.00495 5.27989 Z4 -0.91551 -0.00001 0.00000 0.01862 0.01513 -0.90039 X5 -5.26683 -0.00019 0.00000 0.00808 0.00569 -5.26114 Y5 1.90283 -0.00005 0.00000 -0.01064 -0.01082 1.89201 Z5 -0.24379 0.00015 0.00000 0.02356 0.02055 -0.22325 X6 -5.27458 0.00003 0.00000 0.02634 0.02270 -5.25188 Y6 1.88350 -0.00001 0.00000 -0.03080 -0.02987 1.85363 Z6 1.82553 -0.00041 0.00000 0.02344 0.02046 1.84598 X7 -5.11573 -0.00030 0.00000 -0.01598 -0.01807 -5.13380 Y7 -2.63975 0.00018 0.00000 -0.02035 -0.02010 -2.65985 Z7 0.56510 0.00027 0.00000 -0.02358 -0.02409 0.54101 X8 -4.56498 -0.00039 0.00000 -0.03574 -0.03909 -4.60408 Y8 -1.93163 -0.00030 0.00000 -0.03978 -0.03844 -1.97007 Z8 2.43516 -0.00075 0.00000 -0.01186 -0.01242 2.42275 X9 -3.01381 -0.00005 0.00000 -0.00564 -0.00687 -3.02068 Y9 -4.42095 -0.00004 0.00000 -0.00908 -0.00897 -4.42992 Z9 -0.36598 0.00006 0.00000 -0.02153 -0.01982 -0.38579 X10 -3.35813 0.00003 0.00000 0.00925 0.00931 -3.34882 Y10 -4.87053 0.00004 0.00000 0.00365 0.00264 -4.86788 Z10 -2.35798 0.00016 0.00000 -0.02741 -0.02566 -2.38364 X11 -0.40244 -0.00008 0.00000 -0.01023 -0.01183 -0.41426 Y11 -3.24176 -0.00003 0.00000 -0.00366 -0.00297 -3.24472 Z11 -0.11535 0.00007 0.00000 0.00276 0.00543 -0.10992 X12 1.82030 -0.00005 0.00000 -0.00064 -0.00151 1.81879 Y12 -4.90133 -0.00002 0.00000 0.00003 0.00071 -4.90062 Z12 -0.86887 -0.00002 0.00000 0.02073 0.02563 -0.84324 X13 1.34470 0.00001 0.00000 0.01190 0.01223 1.35694 Y13 -6.01621 0.00002 0.00000 -0.00722 -0.00751 -6.02373 Z13 -2.53890 0.00000 0.00000 0.02216 0.02738 -2.51152 X14 3.82403 0.00005 0.00000 -0.00113 -0.00188 3.82215 Y14 -2.97070 0.00001 0.00000 0.00224 0.00286 -2.96784 Z14 -1.59785 -0.00001 0.00000 0.02466 0.02976 -1.56809 X15 5.30427 0.00006 0.00000 0.00800 0.00810 5.31237 Y15 -3.71529 -0.00002 0.00000 0.00185 0.00209 -3.71320 Z15 -2.79829 -0.00005 0.00000 0.03580 0.04220 -2.75609 X16 2.22641 0.00000 0.00000 -0.00031 -0.00056 2.22585 Y16 -0.99792 0.00001 0.00000 -0.00826 -0.00863 -1.00655 Z16 -2.94948 -0.00002 0.00000 0.00910 0.01219 -2.93729 X17 1.98152 0.00002 0.00000 0.00522 0.00626 1.98778 Y17 -1.70766 -0.00001 0.00000 -0.02168 -0.02311 -1.73077 Z17 -4.87358 -0.00002 0.00000 0.01307 0.01639 -4.85719 X18 2.95772 -0.00002 0.00000 -0.00497 -0.00557 2.95215 Y18 1.76743 -0.00010 0.00000 -0.00846 -0.00880 1.75863 Z18 -3.10111 0.00001 0.00000 -0.00896 -0.00690 -3.10801 X19 2.04952 -0.00003 0.00000 -0.01366 -0.01338 2.03613 Y19 2.58114 -0.00002 0.00000 -0.02005 -0.02143 2.55971 Z19 -4.75837 0.00004 0.00000 -0.00996 -0.00889 -4.76725 X20 4.98815 -0.00008 0.00000 -0.00628 -0.00678 4.98137 Y20 2.00053 -0.00004 0.00000 -0.00697 -0.00709 1.99344 Z20 -3.32693 0.00003 0.00000 -0.01883 -0.01566 -3.34259 X21 2.07581 -0.00011 0.00000 0.00273 0.00046 2.07627 Y21 3.27061 0.00001 0.00000 0.00477 0.00552 3.27613 Z21 -0.77286 -0.00001 0.00000 -0.01460 -0.01388 -0.78673 X22 3.41002 -0.00001 0.00000 0.01196 0.00879 3.41881 Y22 3.06504 -0.00005 0.00000 0.01768 0.01947 3.08450 Z22 0.76639 -0.00002 0.00000 -0.02089 -0.01925 0.74714 X23 -0.18913 -0.00003 0.00000 -0.00135 -0.00232 -0.19145 Y23 -1.06615 0.00012 0.00000 -0.00259 -0.00272 -1.06887 Z23 -1.73032 0.00002 0.00000 0.00572 0.00737 -1.72296 X24 -0.15774 -0.00003 0.00000 -0.02884 -0.03174 -0.18947 Y24 -2.62578 -0.00004 0.00000 -0.00373 -0.00196 -2.62774 Z24 1.84929 -0.00009 0.00000 0.00491 0.00739 1.85668 X25 -0.57207 0.00010 0.00000 0.02448 0.02104 -0.55103 Y25 1.17946 0.00008 0.00000 0.00636 0.00800 1.18746 Z25 1.69540 -0.00001 0.00000 0.00770 0.00793 1.70333 X26 -5.28585 -0.00017 0.00000 -0.00208 -0.00346 -5.28931 Y26 -0.60857 -0.00013 0.00000 -0.00149 -0.00218 -0.61074 Z26 -1.17092 0.00058 0.00000 -0.00170 -0.00340 -1.17433 X27 -7.66569 0.00035 0.00000 -0.01519 -0.01717 -7.68286 Y27 -3.94730 -0.00028 0.00000 -0.02506 -0.02514 -3.97244 Z27 0.77654 -0.00035 0.00000 -0.06191 -0.06328 0.71326 X28 -7.63426 0.00012 0.00000 -0.02760 -0.03018 -7.66444 Y28 -5.44406 0.00049 0.00000 -0.03326 -0.03260 -5.47666 Z28 2.19277 -0.00053 0.00000 -0.07231 -0.07288 2.11989 X29 -9.09178 0.00002 0.00000 -0.02406 -0.02661 -9.11839 Y29 -2.57475 -0.00002 0.00000 -0.03199 -0.03202 -2.60677 Z29 1.34235 -0.00009 0.00000 -0.06759 -0.07057 1.27178 X30 -8.22052 0.00032 0.00000 0.00516 0.00443 -8.21609 Y30 -4.75120 0.00042 0.00000 -0.01305 -0.01420 -4.76540 Z30 -1.04307 0.00080 0.00000 -0.07145 -0.07273 -1.11580 X31 -7.61415 0.00024 0.00000 0.00130 -0.00076 -7.61491 Y31 3.26243 -0.00009 0.00000 0.00137 0.00032 3.26275 Z31 -1.18109 -0.00009 0.00000 0.05725 0.05207 -1.12901 X32 -9.30049 0.00004 0.00000 0.00536 0.00307 -9.29742 Y32 2.27059 -0.00001 0.00000 -0.00192 -0.00291 2.26768 Z32 -0.54436 -0.00004 0.00000 0.06290 0.05723 -0.48713 X33 -7.67619 0.00009 0.00000 0.01069 0.00786 -7.66833 Y33 5.19312 -0.00021 0.00000 -0.00522 -0.00589 5.18723 Z33 -0.46414 -0.00005 0.00000 0.07596 0.06973 -0.39441 X34 -7.62885 -0.00001 0.00000 -0.01691 -0.01773 -7.64658 Y34 3.32686 0.00000 0.00000 0.01998 0.01783 3.34469 Z34 -3.24243 0.00033 0.00000 0.05794 0.05270 -3.18973 X35 -2.89297 -0.00069 0.00000 -0.00966 -0.01141 -2.90438 Y35 -6.63949 -0.00061 0.00000 -0.01959 -0.01869 -6.65817 Z35 1.11683 -0.00028 0.00000 -0.03681 -0.03385 1.08299 X36 -4.25030 0.00071 0.00000 -0.02876 -0.03006 -4.28036 Y36 -7.74556 0.00072 0.00000 0.00224 0.00269 -7.74287 Z36 0.65763 0.00023 0.00000 -0.02160 -0.01889 0.63873 X37 2.12739 -0.00006 0.00000 -0.01143 -0.01374 2.11365 Y37 6.56690 -0.00004 0.00000 0.00000 0.00031 6.56721 Z37 -1.59331 0.00004 0.00000 -0.03448 -0.03549 -1.62881 X38 2.40643 0.00001 0.00000 -0.00570 -0.00727 2.39915 Y38 -6.17725 -0.00001 0.00000 0.00689 0.00846 -6.16880 Z38 0.62303 0.00002 0.00000 0.02850 0.03444 0.65747 X39 5.60174 0.00000 0.00000 -0.02255 -0.02535 5.57639 Y39 -1.70524 0.00000 0.00000 0.01858 0.02109 -1.68415 Z39 1.40671 0.00002 0.00000 0.03083 0.03632 1.44303 X40 -0.83182 0.00011 0.00000 0.02386 0.01891 -0.81291 Y40 5.00169 0.00013 0.00000 0.01535 0.01769 5.01938 Z40 3.12267 0.00016 0.00000 -0.00375 -0.00571 3.11696 X41 0.21727 -0.00012 0.00000 0.04954 0.04332 0.26059 Y41 4.11768 -0.00010 0.00000 0.04224 0.04600 4.16369 Z41 5.45362 -0.00016 0.00000 -0.00439 -0.00524 5.44838 X42 2.22635 -0.00006 0.00000 0.05478 0.04875 2.27510 Y42 3.70122 0.00007 0.00000 0.06992 0.07391 3.77513 Z42 5.26027 -0.00006 0.00000 -0.01268 -0.01210 5.24817 X43 -0.06298 -0.00004 0.00000 0.03741 0.03007 -0.03292 Y43 5.53532 0.00004 0.00000 0.04664 0.05112 5.58644 Z43 6.91573 0.00004 0.00000 -0.01097 -0.01276 6.90297 X44 -0.80417 0.00015 0.00000 0.07613 0.06988 -0.73430 Y44 2.40873 0.00022 0.00000 0.03049 0.03436 2.44309 Z44 5.96082 -0.00005 0.00000 0.01052 0.00998 5.97079 X45 -0.07665 -0.00003 0.00000 0.01312 0.00820 -0.06845 Y45 6.59277 -0.00028 0.00000 0.01528 0.01749 6.61026 Z45 2.66660 0.00008 0.00000 -0.02455 -0.02690 2.63970 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.073910 0.001800 NO RMS Displacement 0.025684 0.001200 NO Predicted change in Energy=-2.971476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266718 1.310517 0.070856 2 6 0 -1.522555 1.717309 -0.604345 3 1 0 -1.399601 1.560954 -1.678644 4 1 0 -1.633648 2.793998 -0.476465 5 6 0 -2.784075 1.001210 -0.118136 6 1 0 -2.779178 0.980898 0.976851 7 6 0 -2.716689 -1.407532 0.286290 8 1 0 -2.436372 -1.042516 1.282062 9 6 0 -1.598475 -2.344212 -0.204154 10 1 0 -1.772119 -2.575973 -1.261369 11 6 0 -0.219219 -1.717034 -0.058169 12 6 0 0.962463 -2.593297 -0.446222 13 1 0 0.718060 -3.187618 -1.329040 14 6 0 2.022593 -1.570512 -0.829800 15 1 0 2.811185 -1.964940 -1.458458 16 6 0 1.177868 -0.532642 -1.554348 17 1 0 1.051890 -0.915885 -2.570313 18 6 0 1.562213 0.930626 -1.644688 19 1 0 1.077475 1.354539 -2.522722 20 1 0 2.636028 1.054884 -1.768824 21 6 0 1.098716 1.733651 -0.416321 22 1 0 1.809155 1.632249 0.395372 23 8 0 -0.101312 -0.565621 -0.911749 24 1 0 -0.100265 -1.390541 0.982511 25 1 0 -0.291591 0.628375 0.901362 26 8 0 -2.798983 -0.323192 -0.621426 27 6 0 -4.065594 -2.102126 0.377439 28 1 0 -4.055849 -2.898123 1.121800 29 1 0 -4.825242 -1.379443 0.672997 30 1 0 -4.347768 -2.521740 -0.590457 31 6 0 -4.029635 1.726575 -0.597447 32 1 0 -4.919981 1.200004 -0.257777 33 1 0 -4.057906 2.744966 -0.208712 34 1 0 -4.046396 1.769933 -1.687931 35 8 0 -1.536929 -3.523353 0.573092 36 1 0 -2.265071 -4.097350 0.338003 37 17 0 1.118498 3.475218 -0.861927 38 1 0 1.269577 -3.264386 0.347917 39 35 0 2.950897 -0.891213 0.763616 40 8 0 -0.430172 2.656140 1.649423 41 6 0 0.137900 2.203327 2.883158 42 1 0 1.203932 1.997714 2.777211 43 1 0 -0.017419 2.956216 3.652895 44 1 0 -0.388572 1.292827 3.159608 45 1 0 -0.036221 3.498000 1.396868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482735 0.000000 3 H 2.099261 1.092558 0.000000 4 H 2.090161 1.089933 1.737932 0.000000 5 C 2.543320 1.529911 2.159922 2.160085 0.000000 6 H 2.691084 2.149786 3.048172 2.590694 1.095187 7 C 3.665592 3.461765 3.795734 4.405409 2.443387 8 H 3.422161 3.465577 4.076608 4.296000 2.501653 9 C 3.899519 4.081895 4.178994 5.145541 3.550337 10 H 4.375599 4.350429 4.174573 5.428797 3.889380 11 C 3.030671 3.713719 3.842453 4.746050 3.737771 12 C 4.125289 4.978116 4.935181 5.980271 5.202371 13 H 4.812766 5.440942 5.211108 6.483606 5.592631 14 C 3.788463 4.840317 4.715722 5.704550 5.497661 15 H 4.747726 5.750633 5.496466 6.585464 6.473133 16 C 2.850500 3.641026 3.322942 4.486980 4.484685 17 H 3.697481 4.174507 3.597167 5.035826 4.939945 18 C 2.536216 3.349176 3.028334 3.879488 4.607120 19 H 2.921547 3.251450 2.625068 3.689091 4.562723 20 H 3.446114 4.369054 4.068236 4.787989 5.666142 21 C 1.510229 2.628057 2.804438 2.931512 3.962505 22 H 2.125575 3.479506 3.821354 3.736663 4.664725 23 O 2.124327 2.706695 2.606915 3.718140 3.206556 24 H 2.855615 3.768256 4.181070 4.689375 3.759619 25 H 1.075024 2.228947 2.958686 2.896454 2.718614 26 O 3.092026 2.406907 2.574099 3.331049 1.416885 27 C 5.115817 4.692444 4.975253 5.533131 3.393903 28 H 5.759744 5.540701 5.897585 6.389190 4.284816 29 H 5.327157 4.704170 5.090301 5.378210 3.234156 30 H 5.637242 5.094267 5.152109 5.969632 3.883220 31 C 3.844383 2.507107 2.848420 2.625791 1.518985 32 H 4.666162 3.454014 3.813426 3.659047 2.149677 33 H 4.063116 2.764165 3.260241 2.439493 2.161373 34 H 4.194087 2.747126 2.655048 2.887510 2.156072 35 O 5.023144 5.371322 5.562315 6.404674 4.743927 36 H 5.771465 5.937138 6.068962 6.967978 5.145167 37 Cl 2.734015 3.183042 3.266843 2.861285 4.680173 38 H 4.833911 5.789654 5.874978 6.768481 5.902932 39 Br 3.959870 5.356069 5.559190 6.011375 6.103167 40 O 2.080695 2.674729 3.635280 2.446785 3.376968 41 C 2.978232 3.893071 4.856603 3.843741 4.357842 42 H 3.155852 4.352847 5.179169 4.390027 5.027947 43 H 3.949871 4.682352 5.681769 4.437356 5.069232 44 H 3.091205 3.953915 4.950026 4.126106 4.070268 45 H 2.568369 3.063479 3.881975 2.560619 4.009974 6 7 8 9 10 6 H 0.000000 7 C 2.487042 0.000000 8 H 2.074819 1.096985 0.000000 9 C 3.720913 1.538930 2.146001 0.000000 10 H 4.321473 2.157015 3.043314 1.096161 0.000000 11 C 3.860504 2.540039 2.677118 1.522173 2.144053 12 C 5.366552 3.934307 4.116305 2.584385 2.853542 13 H 5.909681 4.192314 4.622743 2.709804 2.565088 14 C 5.729807 4.871654 4.961967 3.755287 3.949310 15 H 6.772064 5.823422 5.991509 4.600242 4.628054 16 C 4.935178 4.395561 4.622545 3.579510 3.600481 17 H 5.554930 4.754376 5.198539 3.829264 3.527642 18 C 5.071752 5.244488 5.333651 4.773851 4.853961 19 H 5.221148 5.469485 5.706959 5.120276 5.015987 20 H 6.071956 6.240077 6.279827 5.650935 5.733445 21 C 4.188750 4.991794 4.805045 4.893753 5.246776 22 H 4.670672 5.453021 5.095595 5.271017 5.768835 23 O 3.623465 2.997384 3.239251 2.430139 2.637299 24 H 3.577755 2.707524 2.380808 2.135953 3.038970 25 H 2.513575 3.225575 2.745341 3.430216 4.139712 26 O 2.062894 1.416515 2.066925 2.387438 2.557147 27 C 3.393995 1.519971 2.143706 2.546278 2.858365 28 H 4.086283 2.171011 2.468130 2.846693 3.316428 29 H 3.138458 2.143904 2.488207 3.480258 3.807231 30 H 4.145528 2.161148 3.057427 2.781970 2.662148 31 C 2.144317 3.511047 3.706603 4.757786 4.903988 32 H 2.480998 3.456841 3.683519 4.857648 5.017394 33 H 2.480452 4.391712 4.381415 5.652305 5.886026 34 H 3.054420 3.970133 4.395783 5.011996 4.923535 35 O 4.689828 2.439424 2.732433 1.413603 2.078001 36 H 5.144029 2.727957 3.201968 1.952377 2.261764 37 Cl 4.979419 6.314136 6.135447 6.456034 6.718046 38 H 5.900035 4.397956 4.420791 3.062225 3.509362 39 Br 6.031917 5.711038 5.414272 4.872840 5.407944 40 O 2.962535 4.857955 4.223725 5.459323 6.135841 41 C 3.692923 5.284951 4.441384 5.764253 6.608100 42 H 4.487802 5.759484 4.972955 5.966099 6.788639 43 H 4.323240 6.136969 5.240424 6.743227 7.604873 44 H 3.252187 4.579085 3.629393 5.099687 6.035466 45 H 3.746468 5.699345 5.137138 6.255825 6.853664 11 12 13 14 15 11 C 0.000000 12 C 1.521444 0.000000 13 H 2.157828 1.091933 0.000000 14 C 2.375417 1.522202 2.136839 0.000000 15 H 3.347479 2.199370 2.427522 1.082895 0.000000 16 C 2.364992 2.349604 2.703902 1.521743 2.174488 17 H 2.927188 2.708039 2.610168 2.097663 2.330635 18 C 3.563796 3.770153 4.215705 2.670521 3.158942 19 H 4.146082 4.462117 4.710123 3.509296 3.893245 20 H 4.331547 4.226028 4.676627 2.854955 3.040780 21 C 3.711125 4.329196 5.019646 3.455721 4.206920 22 H 3.941789 4.390946 5.234043 3.435736 4.168995 23 O 1.438142 2.336622 2.778556 2.351062 3.277136 24 H 1.097161 2.148788 3.040133 2.797032 3.842500 25 H 2.535129 3.710498 4.533860 3.631456 4.682014 26 O 2.985840 4.396879 4.590779 4.984659 5.905078 27 C 3.890071 5.118693 5.193622 6.229451 7.118949 28 H 4.184140 5.266409 5.374070 6.520641 7.394912 29 H 4.675897 6.018606 6.164887 7.013398 7.949901 30 H 4.239788 5.312671 5.162510 6.445434 7.232846 31 C 5.164159 6.603424 6.872055 6.895958 7.820834 32 H 5.535894 7.001984 7.224011 7.496820 8.439753 33 H 5.887922 7.331955 7.698087 7.482084 8.421965 34 H 5.427923 6.757831 6.885213 6.980515 7.812065 35 O 2.323282 2.854990 2.969141 4.295567 5.045983 36 H 3.163600 3.646116 3.536342 5.112019 5.791616 37 Cl 5.421715 6.084738 6.691184 5.126189 5.728557 38 H 2.185341 1.084129 1.766988 2.196192 2.707047 39 Br 3.377417 2.883516 3.825996 1.965240 2.471846 40 O 4.699471 5.821318 6.658768 5.479707 6.443579 41 C 4.914079 5.896802 6.865966 5.619607 6.585631 42 H 4.885088 5.614820 6.632121 5.139354 6.018869 43 H 5.970929 6.968502 7.944011 6.689355 7.638371 44 H 4.409312 5.470764 6.437933 5.470631 6.494461 45 H 5.417306 6.441913 7.259270 5.906486 6.790017 16 17 18 19 20 16 C 0.000000 17 H 1.093129 0.000000 18 C 1.515598 2.127631 0.000000 19 H 2.123507 2.271067 1.088861 0.000000 20 H 2.166211 2.652510 1.088085 1.757055 0.000000 21 C 2.537214 3.414955 1.539014 2.140351 2.157155 22 H 2.981054 3.982678 2.171428 3.021216 2.387637 23 O 1.431894 2.050218 2.354414 2.769799 3.294486 24 H 2.967367 3.765013 3.879926 4.605344 4.586638 25 H 3.088329 4.030162 3.163908 3.758458 3.985317 26 O 4.090178 4.356452 4.651790 4.632131 5.723195 27 C 5.804220 6.023708 6.705131 6.841829 7.712645 28 H 6.336329 6.606813 7.339986 7.597282 8.292357 29 H 6.458751 6.728642 7.176883 7.247713 8.219427 30 H 5.951323 5.971173 6.925179 6.942078 7.934368 31 C 5.756545 6.057780 5.744477 5.470618 6.801055 32 H 6.470465 6.744483 6.634374 6.412748 7.706983 33 H 6.321929 6.714835 6.077795 5.801730 7.078071 34 H 5.710747 5.829643 5.671226 5.208021 6.721059 35 O 4.565137 4.835481 5.861839 6.341373 6.622567 36 H 5.304900 5.438957 6.622666 7.005673 7.416536 37 Cl 4.067667 4.712198 2.698990 2.693920 2.997228 38 H 3.330082 3.752188 4.653411 5.441686 5.000387 39 Br 2.940265 3.836915 3.323773 4.399219 3.209312 40 O 4.797736 5.723814 4.218787 4.623198 4.863128 41 C 5.315874 6.348638 4.914247 5.552187 5.403748 42 H 5.016550 6.091649 4.562919 5.340314 4.858627 43 H 6.380926 7.407085 5.887498 6.473207 6.328576 44 H 5.292206 6.307562 5.197885 5.868728 5.787423 45 H 5.140989 6.033647 4.289226 4.604121 4.809505 21 22 23 24 25 21 C 0.000000 22 H 1.083444 0.000000 23 O 2.640486 3.192034 0.000000 24 H 3.626964 3.623242 2.066087 0.000000 25 H 2.211532 2.382629 2.179267 2.029584 0.000000 26 O 4.411885 5.108088 2.724058 3.315860 3.084053 27 C 6.481769 6.961218 4.442790 4.073855 4.687561 28 H 7.098499 7.446492 5.021380 4.235428 5.162792 29 H 6.780210 7.291268 5.048687 4.735116 4.963615 30 H 6.913961 7.492342 4.686365 4.668524 5.348020 31 C 5.131554 5.923349 4.559021 5.258577 4.174380 32 H 6.044388 6.774564 5.173460 5.610606 4.805451 33 H 5.258956 6.002122 5.206620 5.846739 4.460645 34 H 5.300046 6.216638 4.649835 5.717675 4.701719 35 O 5.963359 6.148829 3.607483 2.603942 4.346893 36 H 6.773820 7.030712 4.326297 3.525420 5.152133 37 Cl 1.797780 2.335453 4.221232 5.344432 3.633463 38 H 5.059015 4.926503 3.278632 2.406340 4.230500 39 Br 3.422387 2.794108 3.496975 3.099489 3.583552 40 O 2.730528 2.763256 4.128862 4.114516 2.165787 41 C 3.468475 3.050951 4.703788 4.072478 2.567577 42 H 3.206157 2.484556 4.677903 4.049957 2.762333 43 H 4.393056 3.962413 5.765965 5.102168 3.614547 44 H 3.897899 3.547706 4.484673 3.467468 2.355966 45 H 2.772844 2.808814 4.674074 4.906488 2.923267 26 27 28 29 30 26 O 0.000000 27 C 2.401383 0.000000 28 H 3.353926 1.089853 0.000000 29 H 2.626199 1.089352 1.760618 0.000000 30 H 2.689481 1.092026 1.777274 1.768937 0.000000 31 C 2.390946 3.951031 4.933998 3.448822 4.260216 32 H 2.636475 3.469516 4.409604 2.743878 3.780143 33 H 3.341977 4.882410 5.797820 4.286836 5.288472 34 H 2.659820 4.388503 5.448433 4.012375 4.440015 35 O 3.641523 2.907286 2.652726 3.926745 3.202794 36 H 3.930628 2.687816 2.293331 3.748827 2.771680 37 Cl 5.461906 7.714765 8.445621 7.826351 8.118945 38 H 5.113065 5.460382 5.393812 6.387918 5.743399 39 Br 5.941558 7.130679 7.297292 7.791977 7.600173 40 O 4.432205 6.121710 6.653853 6.046154 6.868410 41 C 5.224049 6.518045 6.834816 6.507983 7.383324 42 H 5.741138 7.094751 7.373934 7.223838 7.911259 43 H 6.063121 7.259694 7.549083 7.126914 8.171044 44 H 4.766321 5.725963 5.930063 5.745285 6.655008 45 H 5.129120 6.973986 7.559329 6.873730 7.666561 31 32 33 34 35 31 C 0.000000 32 H 1.088746 0.000000 33 H 1.090428 1.769883 0.000000 34 H 1.091474 1.770116 1.771698 0.000000 35 O 5.928364 5.869028 6.801351 6.279214 0.000000 36 H 6.156854 5.955288 7.094395 6.457750 0.956519 37 Cl 5.443434 6.481113 5.268313 5.501492 7.621717 38 H 7.340644 7.655604 8.050107 7.599251 2.827409 39 Br 7.578465 8.207749 7.955535 7.877429 5.206250 40 O 4.343806 5.090788 4.076887 5.000037 6.369422 41 C 5.450712 6.037739 5.240021 6.212167 6.398151 42 H 6.233142 6.881119 6.095987 6.896037 6.546193 43 H 5.972881 6.512507 5.593047 6.794435 7.333411 44 H 5.249851 5.676337 5.188285 6.091465 5.586088 45 H 4.802353 5.645329 4.395327 5.346373 7.227042 36 37 38 39 40 36 H 0.000000 37 Cl 8.380463 0.000000 38 H 3.631482 6.849001 0.000000 39 Br 6.137327 5.006575 2.937958 0.000000 40 O 7.120134 3.062049 6.295689 4.979959 0.000000 41 C 7.207678 4.074915 6.132213 4.688452 1.431729 42 H 7.425195 3.928567 5.796160 3.930947 2.091824 43 H 8.111304 4.684366 7.160666 5.653454 2.067441 44 H 6.366844 4.817347 5.605645 4.654337 2.034948 45 H 7.986132 2.536937 6.966726 5.346875 0.963176 41 42 43 44 45 41 C 0.000000 42 H 1.090837 0.000000 43 H 1.087870 1.782484 0.000000 44 H 1.087478 1.783021 1.774247 0.000000 45 H 1.978775 2.386249 2.320246 2.845029 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032265 1.309862 0.075130 2 6 0 -1.229661 1.918606 -0.552707 3 1 0 -1.168904 1.758639 -1.631782 4 1 0 -1.164554 2.997586 -0.413013 5 6 0 -2.571725 1.404593 -0.028034 6 1 0 -2.533598 1.369662 1.065931 7 6 0 -2.873118 -0.989553 0.355852 8 1 0 -2.505500 -0.686260 1.343904 9 6 0 -1.934296 -2.084731 -0.180343 10 1 0 -2.177598 -2.272514 -1.232536 11 6 0 -0.469046 -1.685257 -0.078004 12 6 0 0.545388 -2.732127 -0.513643 13 1 0 0.180670 -3.268955 -1.391774 14 6 0 1.740697 -1.884812 -0.926427 15 1 0 2.435486 -2.390740 -1.585189 16 6 0 1.047269 -0.717281 -1.613256 17 1 0 0.828397 -1.062692 -2.627020 18 6 0 1.655216 0.667933 -1.706086 19 1 0 1.214707 1.174375 -2.563457 20 1 0 2.730416 0.622577 -1.866759 21 6 0 1.365927 1.518210 -0.456324 22 1 0 2.078015 1.295400 0.329258 23 8 0 -0.198850 -0.556034 -0.926592 24 1 0 -0.265267 -1.395088 0.960282 25 1 0 -0.137122 0.629577 0.900898 26 8 0 -2.812911 0.105771 -0.540337 27 6 0 -4.311185 -1.463439 0.488933 28 1 0 -4.402779 -2.260500 1.226554 29 1 0 -4.936545 -0.633690 0.816238 30 1 0 -4.688351 -1.820704 -0.471602 31 6 0 -3.702008 2.323736 -0.458095 32 1 0 -4.652668 1.940104 -0.091433 33 1 0 -3.555704 3.328712 -0.061041 34 1 0 -3.748044 2.383238 -1.546974 35 8 0 -2.034339 -3.268699 0.585479 36 1 0 -2.851605 -3.717379 0.371726 37 17 0 1.646332 3.240374 -0.889376 38 1 0 0.768680 -3.453479 0.264257 39 35 0 2.817451 -1.381276 0.638572 40 8 0 0.072121 2.643967 1.668416 41 6 0 0.602151 2.091244 2.878133 42 1 0 1.618048 1.721182 2.733454 43 1 0 0.593749 2.849239 3.658411 44 1 0 -0.052326 1.271866 3.166036 45 1 0 0.585751 3.416200 1.408515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2782551 0.2286222 0.1555124 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.2549742672 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.2081974210 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.51D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.001037 -0.001398 0.009708 Ang= 1.13 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23352300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2772 1897. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1546 1209. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72702069 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074517 -0.000003299 -0.000035722 2 6 0.000030878 0.000000499 0.000032992 3 1 0.000006947 -0.000015876 0.000028706 4 1 0.000008125 -0.000015490 0.000000908 5 6 -0.000245556 -0.000102687 0.000143510 6 1 -0.000056007 -0.000040959 -0.000510746 7 6 -0.000142473 0.000259773 0.000185400 8 1 -0.000143508 -0.000220124 -0.000466748 9 6 0.000074264 -0.000047465 -0.000004970 10 1 0.000025925 0.000062409 0.000237081 11 6 -0.000071018 -0.000088789 0.000128908 12 6 -0.000047144 -0.000029261 -0.000007493 13 1 0.000011880 0.000023773 0.000001758 14 6 0.000058434 0.000000805 -0.000033784 15 1 -0.000019720 0.000002376 -0.000006360 16 6 0.000059330 -0.000016982 -0.000004142 17 1 0.000009101 0.000010180 0.000011347 18 6 0.000015329 -0.000069712 -0.000027605 19 1 -0.000021229 -0.000014115 0.000055800 20 1 -0.000095171 -0.000022040 0.000017318 21 6 -0.000154439 -0.000021478 0.000046708 22 1 -0.000070227 -0.000021233 -0.000029491 23 8 -0.000124370 0.000120432 0.000004484 24 1 -0.000013725 -0.000040036 -0.000175614 25 1 0.000058230 0.000117136 0.000046821 26 8 -0.000118985 0.000048541 0.000449920 27 6 0.000164935 0.000086226 -0.000188825 28 1 0.000018613 0.000111735 -0.000182667 29 1 0.000061784 -0.000028510 -0.000049232 30 1 0.000219264 0.000224186 0.000297050 31 6 0.000297015 -0.000077442 -0.000077484 32 1 0.000059802 -0.000019230 -0.000025844 33 1 0.000084036 -0.000258962 -0.000096228 34 1 0.000014776 0.000030088 0.000403389 35 8 0.000354666 0.000460453 0.000064568 36 1 -0.000318715 -0.000271967 -0.000163516 37 17 0.000003072 -0.000031438 -0.000026977 38 1 0.000009662 -0.000045513 0.000022003 39 35 -0.000021127 -0.000058763 -0.000030650 40 8 0.000492999 0.000339976 0.000146154 41 6 -0.000120565 -0.000199508 -0.000311936 42 1 -0.000295336 0.000078101 -0.000118242 43 1 -0.000057927 0.000036887 0.000032740 44 1 0.000213602 0.000369985 -0.000127790 45 1 -0.000289945 -0.000622682 0.000344501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622682 RMS 0.000169757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00015 0.00057 0.00082 0.00093 Eigenvalues --- 0.00134 0.00166 0.00187 0.00216 0.00242 Eigenvalues --- 0.00286 0.00319 0.00373 0.00476 0.00524 Eigenvalues --- 0.00633 0.00757 0.00903 0.00958 0.01211 Eigenvalues --- 0.01243 0.01510 0.01728 0.01848 0.02117 Eigenvalues --- 0.02333 0.02422 0.02529 0.02622 0.03121 Eigenvalues --- 0.03187 0.03261 0.03972 0.04059 0.04213 Eigenvalues --- 0.04586 0.04883 0.04905 0.04987 0.05098 Eigenvalues --- 0.05350 0.05561 0.05601 0.05746 0.05905 Eigenvalues --- 0.06124 0.06149 0.06299 0.06418 0.06480 Eigenvalues --- 0.06797 0.07060 0.07366 0.07931 0.08251 Eigenvalues --- 0.09059 0.09279 0.09588 0.09890 0.10079 Eigenvalues --- 0.10523 0.10786 0.11241 0.11325 0.11768 Eigenvalues --- 0.12755 0.13036 0.13402 0.13431 0.14077 Eigenvalues --- 0.14818 0.14887 0.15831 0.16220 0.17483 Eigenvalues --- 0.18131 0.18514 0.19114 0.19190 0.19548 Eigenvalues --- 0.20950 0.23604 0.24123 0.25385 0.27648 Eigenvalues --- 0.29740 0.30860 0.32344 0.34527 0.35559 Eigenvalues --- 0.38164 0.40593 0.44406 0.49061 0.49753 Eigenvalues --- 0.51491 0.53021 0.57163 0.58523 0.61175 Eigenvalues --- 0.63565 0.65945 0.67472 0.68391 0.72851 Eigenvalues --- 0.73203 0.73531 0.75704 0.76714 0.78916 Eigenvalues --- 0.80986 0.81007 0.81991 0.83607 0.84000 Eigenvalues --- 0.84177 0.84882 0.85350 0.86199 0.87358 Eigenvalues --- 0.87794 0.89079 0.91066 0.92020 0.93008 Eigenvalues --- 0.95581 0.98905 1.17912 1.20143 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54424 0.45281 -0.26686 -0.21368 -0.21115 Z43 Z45 X4 Z23 Z3 1 -0.19673 -0.16127 -0.15046 -0.13601 0.13207 RFO step: Lambda0=8.806023068D-08 Lambda=-2.80229941D-05. Linear search not attempted -- option 19 set. TrRot= -0.000825 0.000474 0.000455 -1.504287 -0.000740 1.504183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50402 0.00007 0.00000 0.00824 0.00767 -0.49636 Y1 2.47652 0.00000 0.00000 0.00721 0.00784 2.48436 Z1 0.13390 -0.00004 0.00000 0.00576 0.00436 0.13826 X2 -2.87721 0.00003 0.00000 0.00219 0.00176 -2.87545 Y2 3.24524 0.00000 0.00000 0.00048 0.00042 3.24566 Z2 -1.14205 0.00003 0.00000 0.01344 0.01135 -1.13069 X3 -2.64486 0.00001 0.00000 -0.00194 -0.00230 -2.64717 Y3 2.94978 -0.00002 0.00000 0.00280 0.00122 2.95100 Z3 -3.17218 0.00003 0.00000 0.01268 0.01083 -3.16135 X4 -3.08715 0.00001 0.00000 -0.00276 -0.00300 -3.09014 Y4 5.27989 -0.00002 0.00000 -0.00029 -0.00016 5.27974 Z4 -0.90039 0.00000 0.00000 0.01526 0.01166 -0.88872 X5 -5.26114 -0.00025 0.00000 0.00728 0.00666 -5.25448 Y5 1.89201 -0.00010 0.00000 -0.00666 -0.00580 1.88622 Z5 -0.22325 0.00014 0.00000 0.01627 0.01508 -0.20817 X6 -5.25188 -0.00006 0.00000 0.01487 0.01414 -5.23774 Y6 1.85363 -0.00004 0.00000 -0.02011 -0.01773 1.83590 Z6 1.84598 -0.00051 0.00000 0.01457 0.01341 1.85939 X7 -5.13380 -0.00014 0.00000 -0.00979 -0.01092 -5.14472 Y7 -2.65985 0.00026 0.00000 -0.01050 -0.00910 -2.66895 Z7 0.54101 0.00019 0.00000 -0.01240 -0.01023 0.53078 X8 -4.60408 -0.00014 0.00000 -0.02575 -0.02690 -4.63098 Y8 -1.97007 -0.00022 0.00000 -0.02431 -0.02157 -1.99164 Z8 2.42275 -0.00047 0.00000 -0.00406 -0.00236 2.42038 X9 -3.02068 0.00007 0.00000 -0.00227 -0.00353 -3.02421 Y9 -4.42992 -0.00005 0.00000 -0.00572 -0.00521 -4.43513 Z9 -0.38579 0.00000 0.00000 -0.00297 0.00061 -0.38519 X10 -3.34882 0.00003 0.00000 0.00818 0.00697 -3.34185 Y10 -4.86788 0.00006 0.00000 -0.00593 -0.00687 -4.87476 Z10 -2.38364 0.00024 0.00000 -0.00368 0.00021 -2.38343 X11 -0.41426 -0.00007 0.00000 -0.00573 -0.00689 -0.42115 Y11 -3.24472 -0.00009 0.00000 -0.00273 -0.00229 -3.24701 Z11 -0.10992 0.00013 0.00000 0.00813 0.01096 -0.09896 X12 1.81879 -0.00005 0.00000 -0.00247 -0.00376 1.81503 Y12 -4.90062 -0.00003 0.00000 -0.00137 -0.00169 -4.90231 Z12 -0.84324 -0.00001 0.00000 0.01500 0.01916 -0.82407 X13 1.35694 0.00001 0.00000 0.00127 -0.00005 1.35688 Y13 -6.02373 0.00002 0.00000 -0.00562 -0.00712 -6.03085 Z13 -2.51152 0.00000 0.00000 0.01725 0.02223 -2.48930 X14 3.82215 0.00006 0.00000 -0.00359 -0.00464 3.81750 Y14 -2.96784 0.00000 0.00000 -0.00102 -0.00209 -2.96992 Z14 -1.56809 -0.00003 0.00000 0.01236 0.01519 -1.55290 X15 5.31237 -0.00002 0.00000 -0.00201 -0.00308 5.30929 Y15 -3.71320 0.00000 0.00000 -0.00188 -0.00398 -3.71718 Z15 -2.75609 -0.00001 0.00000 0.01552 0.01898 -2.73711 X16 2.22585 0.00006 0.00000 -0.00510 -0.00588 2.21996 Y16 -1.00655 -0.00002 0.00000 -0.00699 -0.00891 -1.01546 Z16 -2.93729 0.00000 0.00000 0.00680 0.00812 -2.92917 X17 1.98778 0.00001 0.00000 -0.00655 -0.00732 1.98047 Y17 -1.73077 0.00001 0.00000 -0.01580 -0.01911 -1.74988 Z17 -4.85719 0.00001 0.00000 0.01029 0.01213 -4.84505 X18 2.95215 0.00002 0.00000 -0.00786 -0.00835 2.94381 Y18 1.75863 -0.00007 0.00000 -0.00752 -0.00966 1.74897 Z18 -3.10801 -0.00003 0.00000 -0.00786 -0.00855 -3.11656 X19 2.03613 -0.00002 0.00000 -0.01753 -0.01786 2.01827 Y19 2.55971 -0.00001 0.00000 -0.01605 -0.01931 2.54040 Z19 -4.76725 0.00006 0.00000 -0.00670 -0.00802 -4.77528 X20 4.98137 -0.00010 0.00000 -0.00947 -0.00993 4.97145 Y20 1.99344 -0.00002 0.00000 -0.00628 -0.00880 1.98464 Z20 -3.34259 0.00002 0.00000 -0.01902 -0.01978 -3.36237 X21 2.07627 -0.00015 0.00000 0.00235 0.00191 2.07818 Y21 3.27613 -0.00002 0.00000 0.00398 0.00365 3.27978 Z21 -0.78673 0.00005 0.00000 -0.01103 -0.01289 -0.79962 X22 3.41881 -0.00007 0.00000 0.00965 0.00911 3.42792 Y22 3.08450 -0.00002 0.00000 0.01238 0.01304 3.09754 Z22 0.74714 -0.00003 0.00000 -0.01639 -0.01805 0.72909 X23 -0.19145 -0.00012 0.00000 -0.00263 -0.00348 -0.19493 Y23 -1.06887 0.00012 0.00000 -0.00145 -0.00222 -1.07109 Z23 -1.72296 0.00000 0.00000 0.01029 0.01153 -1.71143 X24 -0.18947 -0.00001 0.00000 -0.01345 -0.01463 -0.20411 Y24 -2.62774 -0.00004 0.00000 -0.00297 -0.00110 -2.62884 Z24 1.85668 -0.00018 0.00000 0.00807 0.01045 1.86713 X25 -0.55103 0.00006 0.00000 0.01859 0.01781 -0.53322 Y25 1.18746 0.00012 0.00000 0.01169 0.01349 1.20094 Z25 1.70333 0.00005 0.00000 0.01019 0.00974 1.71306 X26 -5.28931 -0.00012 0.00000 0.00499 0.00416 -5.28515 Y26 -0.61074 0.00005 0.00000 0.00061 0.00076 -0.60998 Z26 -1.17433 0.00045 0.00000 0.00092 0.00157 -1.17276 X27 -7.68286 0.00016 0.00000 -0.01128 -0.01255 -7.69541 Y27 -3.97244 0.00009 0.00000 -0.01112 -0.00936 -3.98180 Z27 0.71326 -0.00019 0.00000 -0.04831 -0.04529 0.66796 X28 -7.66444 0.00002 0.00000 -0.02366 -0.02515 -7.68960 Y28 -5.47666 0.00011 0.00000 -0.03324 -0.03045 -5.50711 Z28 2.11989 -0.00018 0.00000 -0.07010 -0.06596 2.05394 X29 -9.11839 0.00006 0.00000 -0.01449 -0.01565 -9.13403 Y29 -2.60677 -0.00003 0.00000 -0.01779 -0.01546 -2.62223 Z29 1.27178 -0.00005 0.00000 -0.04159 -0.03965 1.23213 X30 -8.21609 0.00022 0.00000 0.00475 0.00349 -8.21260 Y30 -4.76540 0.00022 0.00000 0.01508 0.01553 -4.74986 Z30 -1.11580 0.00030 0.00000 -0.06529 -0.06173 -1.17753 X31 -7.61491 0.00030 0.00000 0.00406 0.00362 -7.61128 Y31 3.26275 -0.00008 0.00000 -0.00137 -0.00091 3.26184 Z31 -1.12901 -0.00008 0.00000 0.03675 0.03442 -1.09459 X32 -9.29742 0.00006 0.00000 0.00883 0.00826 -9.28916 Y32 2.26768 -0.00002 0.00000 -0.01563 -0.01454 2.25314 Z32 -0.48713 -0.00003 0.00000 0.02583 0.02417 -0.46296 X33 -7.66833 0.00008 0.00000 -0.00095 -0.00123 -7.66956 Y33 5.18723 -0.00026 0.00000 -0.01103 -0.01000 5.17723 Z33 -0.39441 -0.00010 0.00000 0.06261 0.05887 -0.33554 X34 -7.64658 0.00001 0.00000 0.00188 0.00156 -7.64502 Y34 3.34469 0.00003 0.00000 0.02740 0.02633 3.37102 Z34 -3.18973 0.00040 0.00000 0.03837 0.03596 -3.15377 X35 -2.90438 0.00035 0.00000 -0.00946 -0.01103 -2.91540 Y35 -6.65817 0.00046 0.00000 -0.00500 -0.00342 -6.66160 Z35 1.08299 0.00006 0.00000 -0.00183 0.00340 1.08639 X36 -4.28036 -0.00032 0.00000 0.02812 0.02646 -4.25391 Y36 -7.74287 -0.00027 0.00000 -0.03568 -0.03434 -7.77720 Z36 0.63873 -0.00016 0.00000 -0.05585 -0.04986 0.58887 X37 2.11365 0.00000 0.00000 -0.00350 -0.00356 2.11009 Y37 6.56721 -0.00003 0.00000 -0.00048 -0.00145 6.56576 Z37 -1.62881 -0.00003 0.00000 -0.02924 -0.03352 -1.66233 X38 2.39915 0.00001 0.00000 -0.00316 -0.00466 2.39449 Y38 -6.16880 -0.00005 0.00000 0.00252 0.00324 -6.16555 Z38 0.65747 0.00002 0.00000 0.01845 0.02358 0.68104 X39 5.57639 -0.00002 0.00000 -0.00900 -0.01007 5.56631 Y39 -1.68415 -0.00006 0.00000 0.00747 0.00844 -1.67570 Z39 1.44303 -0.00003 0.00000 0.01094 0.01290 1.45593 X40 -0.81291 0.00049 0.00000 0.01988 0.01943 -0.79348 Y40 5.01938 0.00034 0.00000 0.01519 0.01804 5.03742 Z40 3.11696 0.00015 0.00000 -0.00303 -0.00633 3.11063 X41 0.26059 -0.00012 0.00000 0.02022 0.01956 0.28016 Y41 4.16369 -0.00020 0.00000 0.02697 0.03143 4.19512 Z41 5.44838 -0.00031 0.00000 -0.00180 -0.00443 5.44395 X42 2.27510 -0.00030 0.00000 0.02155 0.02087 2.29597 Y42 3.77513 0.00008 0.00000 0.03896 0.04307 3.81820 Z42 5.24817 -0.00012 0.00000 0.00002 -0.00223 5.24594 X43 -0.03292 -0.00006 0.00000 0.00951 0.00893 -0.02399 Y43 5.58644 0.00004 0.00000 0.02862 0.03419 5.62063 Z43 6.90297 0.00003 0.00000 -0.00535 -0.00904 6.89393 X44 -0.73430 0.00021 0.00000 0.03095 0.03009 -0.70421 Y44 2.44309 0.00037 0.00000 0.02360 0.02856 2.47165 Z44 5.97079 -0.00013 0.00000 0.00073 -0.00067 5.97012 X45 -0.06845 -0.00029 0.00000 0.00425 0.00398 -0.06447 Y45 6.61026 -0.00062 0.00000 0.02096 0.02339 6.63365 Z45 2.63970 0.00034 0.00000 0.00218 -0.00227 2.63743 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.065956 0.001800 NO RMS Displacement 0.018388 0.001200 NO Predicted change in Energy=-1.446342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262661 1.314667 0.073163 2 6 0 -1.521624 1.717532 -0.598337 3 1 0 -1.400820 1.561600 -1.672914 4 1 0 -1.635233 2.793915 -0.470293 5 6 0 -2.780549 0.998143 -0.110158 6 1 0 -2.771693 0.971518 0.983949 7 6 0 -2.722468 -1.412348 0.280878 8 1 0 -2.450609 -1.053932 1.280810 9 6 0 -1.600345 -2.346971 -0.203833 10 1 0 -1.768432 -2.579610 -1.261257 11 6 0 -0.222864 -1.718246 -0.052370 12 6 0 0.960471 -2.594192 -0.436080 13 1 0 0.718031 -3.191387 -1.317278 14 6 0 2.020136 -1.571616 -0.821760 15 1 0 2.809554 -1.967047 -1.448416 16 6 0 1.174755 -0.537357 -1.550052 17 1 0 1.048019 -0.925999 -2.563893 18 6 0 1.557796 0.925517 -1.649211 19 1 0 1.068025 1.344320 -2.526968 20 1 0 2.630776 1.050225 -1.779292 21 6 0 1.099725 1.735583 -0.423142 22 1 0 1.813977 1.639149 0.385820 23 8 0 -0.103152 -0.566797 -0.905650 24 1 0 -0.108010 -1.391122 0.988042 25 1 0 -0.282168 0.635511 0.906514 26 8 0 -2.796781 -0.322789 -0.620597 27 6 0 -4.072237 -2.107078 0.353472 28 1 0 -4.069160 -2.914238 1.086898 29 1 0 -4.833521 -1.387623 0.652014 30 1 0 -4.345920 -2.513519 -0.623124 31 6 0 -4.027717 1.726094 -0.579231 32 1 0 -4.915611 1.192311 -0.244989 33 1 0 -4.058556 2.739672 -0.177560 34 1 0 -4.045572 1.783869 -1.668901 35 8 0 -1.542764 -3.525165 0.574893 36 1 0 -2.251070 -4.115520 0.311618 37 17 0 1.116612 3.474453 -0.879667 38 1 0 1.267111 -3.262670 0.360393 39 35 0 2.945566 -0.886744 0.770444 40 8 0 -0.419892 2.665689 1.646072 41 6 0 0.148254 2.219960 2.880815 42 1 0 1.214973 2.020506 2.776032 43 1 0 -0.012693 2.974308 3.648111 44 1 0 -0.372649 1.307938 3.159253 45 1 0 -0.034117 3.510377 1.395669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482632 0.000000 3 H 2.098849 1.092531 0.000000 4 H 2.089850 1.089911 1.737772 0.000000 5 C 2.544317 1.529945 2.159477 2.160149 0.000000 6 H 2.691194 2.150079 3.047361 2.593741 1.094467 7 C 3.678370 3.465717 3.795843 4.408967 2.442693 8 H 3.443224 3.474942 4.082592 4.305477 2.500933 9 C 3.908161 4.084362 4.180304 5.147906 3.548443 10 H 4.383311 4.354974 4.177824 5.433060 3.892264 11 C 3.035770 3.713411 3.843323 4.746477 3.731469 12 C 4.127295 4.977759 4.937211 5.980849 5.196761 13 H 4.816597 5.443382 5.216022 6.486839 5.590112 14 C 3.787173 4.838644 4.716402 5.704658 5.491504 15 H 4.745878 5.749596 5.498090 6.586321 6.467808 16 C 2.851488 3.641530 3.324800 4.489910 4.480567 17 H 3.700341 4.177885 3.602610 5.041901 4.937718 18 C 2.536153 3.348798 3.026313 3.882808 4.603823 19 H 2.921008 3.250413 2.621414 3.693081 4.557667 20 H 3.445794 4.368337 4.065290 4.790905 5.663139 21 C 1.509830 2.627259 2.800880 2.932966 3.962108 22 H 2.124963 3.478640 3.818287 3.736772 4.665463 23 O 2.126835 2.706411 2.608201 3.719032 3.201609 24 H 2.860458 3.765453 4.179787 4.687611 3.749280 25 H 1.075225 2.229708 2.960148 2.895703 2.721586 26 O 3.095856 2.406123 2.570408 3.329509 1.416217 27 C 5.128331 4.694594 4.970101 5.535098 3.394968 28 H 5.779336 5.548265 5.896586 6.397801 4.289544 29 H 5.341367 4.708931 5.087892 5.382739 3.238438 30 H 5.640286 5.087146 5.136367 5.961547 3.878826 31 C 3.843246 2.506181 2.850226 2.622230 1.518345 32 H 4.665419 3.452516 3.811706 3.657428 2.148109 33 H 4.062304 2.767282 3.269174 2.441542 2.161196 34 H 4.191104 2.742412 2.654079 2.875168 2.155766 35 O 5.031339 5.372409 5.563089 6.405602 4.739380 36 H 5.787707 5.948495 6.073794 6.980754 5.158274 37 Cl 2.734036 3.182170 3.259710 2.864152 4.681038 38 H 4.834741 5.787798 5.875863 6.767264 5.895718 39 Br 3.952864 5.348980 5.554769 6.005864 6.092343 40 O 2.079429 2.673984 3.632755 2.443869 3.381975 41 C 2.978475 3.891712 4.854845 3.839293 4.360807 42 H 3.160239 4.355126 5.181321 4.388674 5.033837 43 H 3.949322 4.678534 5.677672 4.430172 5.068613 44 H 3.088057 3.950619 4.946850 4.120176 4.072223 45 H 2.573402 3.066436 3.883531 2.560997 4.015186 6 7 8 9 10 6 H 0.000000 7 C 2.485870 0.000000 8 H 2.072118 1.096464 0.000000 9 C 3.714197 1.538709 2.144543 0.000000 10 H 4.319490 2.156586 3.042230 1.095682 0.000000 11 C 3.847768 2.540207 2.679838 1.521740 2.142928 12 C 5.353487 3.933805 4.117716 2.583184 2.850972 13 H 5.899458 4.190002 4.621586 2.706966 2.561232 14 C 5.717495 4.871701 4.967531 3.753784 3.944928 15 H 6.760317 5.822493 5.995980 4.597885 4.622577 16 C 4.926694 4.393889 4.628595 3.576058 3.593960 17 H 5.547788 4.748244 5.199856 3.821371 3.516203 18 C 5.067556 5.245142 5.345143 4.772017 4.847702 19 H 5.216220 5.463612 5.712406 5.113002 5.004472 20 H 6.068638 6.242258 6.293820 5.650256 5.726874 21 C 4.189461 5.001428 4.825943 4.899565 5.248777 22 H 4.672457 5.468270 5.122537 5.281519 5.774465 23 O 3.613601 2.997269 3.244760 2.429641 2.636480 24 H 3.560519 2.708491 2.384782 2.135716 3.037903 25 H 2.513291 3.246569 2.774248 3.444658 4.152736 26 O 2.061657 1.416092 2.066338 2.387983 2.561481 27 C 3.400981 1.519801 2.144470 2.545267 2.852744 28 H 4.097941 2.172308 2.473469 2.843030 3.304414 29 H 3.150693 2.143571 2.486967 3.479403 3.804761 30 H 4.148055 2.159952 3.057379 2.782395 2.656130 31 C 2.142548 3.506177 3.698049 4.756355 4.910052 32 H 2.481012 3.445382 3.667411 4.849660 5.016465 33 H 2.476184 4.385723 4.370786 5.649551 5.891844 34 H 3.052916 3.970899 4.392928 5.018904 4.938774 35 O 4.679503 2.437651 2.725710 1.413460 2.077606 36 H 5.157619 2.744139 3.217525 1.953687 2.250754 37 Cl 4.985645 6.321884 6.156216 6.459690 6.717199 38 H 5.884650 4.398495 4.421214 3.062542 3.508681 39 Br 6.015461 5.713365 5.422834 4.873067 5.405125 40 O 2.973145 4.878114 4.253565 5.471964 6.146892 41 C 3.699026 5.309838 4.475765 5.781827 6.623165 42 H 4.495047 5.789104 5.012419 5.990031 6.808926 43 H 4.326778 6.158237 5.270129 6.758264 7.617776 44 H 3.255847 4.605068 3.664000 5.116244 6.049971 45 H 3.756280 5.718672 5.165805 6.270567 6.866953 11 12 13 14 15 11 C 0.000000 12 C 1.521446 0.000000 13 H 2.157643 1.091755 0.000000 14 C 2.375818 1.522268 2.136510 0.000000 15 H 3.347597 2.199373 2.427072 1.082703 0.000000 16 C 2.364506 2.348919 2.703083 1.521437 2.174147 17 H 2.924132 2.705202 2.606708 2.096869 2.330467 18 C 3.565127 3.770521 4.214769 2.670975 3.158187 19 H 4.143590 4.460410 4.707280 3.509549 3.893758 20 H 4.334737 4.227991 4.675823 2.857236 3.040620 21 C 3.716941 4.332033 5.021973 3.455955 4.205256 22 H 3.951308 4.396040 5.237912 3.436534 4.166563 23 O 1.438142 2.337117 2.780692 2.350542 3.277064 24 H 1.096658 2.148756 3.039375 2.799458 3.844502 25 H 2.542272 3.711831 4.537709 3.627526 4.677366 26 O 2.982487 4.394344 4.590002 4.980233 5.900836 27 C 3.890189 5.117501 5.187850 6.227752 7.115157 28 H 4.185967 5.264891 5.364147 6.521129 7.392002 29 H 4.675855 6.017483 6.160470 7.012736 7.947587 30 H 4.237666 5.310299 5.156060 6.438424 7.223611 31 C 5.159260 6.600559 6.873751 6.892767 7.819402 32 H 5.525425 6.993029 7.218347 7.488427 8.432554 33 H 5.882282 7.328545 7.700143 7.480153 8.422542 34 H 5.430569 6.763707 6.897008 6.983533 7.817336 35 O 2.323909 2.855690 2.966971 4.296656 5.046206 36 H 3.161175 3.631458 3.510396 5.098940 5.772657 37 Cl 5.426116 6.086838 6.692069 5.126649 5.727081 38 H 2.185324 1.084094 1.766678 2.196405 2.707316 39 Br 3.377478 2.882998 3.825163 1.964837 2.471618 40 O 4.705572 5.822981 6.661956 5.477106 6.439521 41 C 4.924507 5.902335 6.872504 5.620414 6.584512 42 H 4.903620 5.628310 6.645748 5.147401 6.024054 43 H 5.979781 6.973941 7.950147 6.691604 7.639153 44 H 4.415285 5.470855 6.439941 5.464954 6.487108 45 H 5.428714 6.450602 7.269075 5.913003 6.795400 16 17 18 19 20 16 C 0.000000 17 H 1.093150 0.000000 18 C 1.515438 2.127116 0.000000 19 H 2.122844 2.270707 1.088912 0.000000 20 H 2.166325 2.650694 1.088007 1.757186 0.000000 21 C 2.538073 3.416066 1.539247 2.140134 2.157075 22 H 2.982178 3.983400 2.171693 3.021209 2.387823 23 O 1.431491 2.050363 2.353429 2.766351 3.294293 24 H 2.969229 3.764171 3.885464 4.606626 4.595569 25 H 3.087549 4.031306 3.162483 3.756891 3.983815 26 O 4.084485 4.350028 4.645282 4.620630 5.717176 27 C 5.798133 6.010239 6.701092 6.828717 7.710228 28 H 6.332591 6.592942 7.341160 7.588545 8.295851 29 H 6.455340 6.719201 7.176014 7.238624 8.220101 30 H 5.936519 5.948225 6.908956 6.915081 7.919045 31 C 5.755990 6.060988 5.743147 5.468639 6.799446 32 H 6.464325 6.740136 6.629330 6.405813 7.702092 33 H 6.325361 6.723751 6.082789 5.809351 7.082862 34 H 5.714370 5.838584 5.668764 5.203687 6.717443 35 O 4.563694 4.829058 5.862480 6.336375 6.625316 36 H 5.292007 5.415311 6.615463 6.991696 7.408727 37 Cl 4.067851 4.712249 2.698873 2.693219 2.996481 38 H 3.329514 3.749597 4.654451 5.440666 5.003888 39 Br 2.939821 3.836668 3.326398 4.401788 3.217467 40 O 4.797667 5.725276 4.218808 4.623221 4.863066 41 C 5.318748 6.352281 4.917675 5.554893 5.408122 42 H 5.025861 6.101193 4.571575 5.347956 4.867948 43 H 6.384569 7.411241 5.892843 6.477377 6.336144 44 H 5.289341 6.305804 5.195593 5.866002 5.785862 45 H 5.150028 6.044053 4.299649 4.614499 4.820205 21 22 23 24 25 21 C 0.000000 22 H 1.083455 0.000000 23 O 2.642099 3.195227 0.000000 24 H 3.636805 3.638578 2.065334 0.000000 25 H 2.210831 2.381645 2.182094 2.035736 0.000000 26 O 4.411195 5.110886 2.719638 3.310369 3.094137 27 C 6.489867 6.977304 4.439762 4.078035 4.710868 28 H 7.114663 7.472359 5.020951 4.245040 5.193705 29 H 6.790713 7.308997 5.047421 4.737445 4.987249 30 H 6.910131 7.497130 4.676604 4.670708 5.363792 31 C 5.129827 5.921509 4.556985 5.247618 4.174440 32 H 6.042446 6.773842 5.166304 5.595313 4.806743 33 H 5.260834 6.001265 5.206542 5.833430 4.456884 34 H 5.294179 6.211049 4.653048 5.713520 4.702627 35 O 5.971122 6.162273 3.607829 2.604487 4.360080 36 H 6.782559 7.046015 4.323046 3.531657 5.177139 37 Cl 1.797879 2.335833 4.221398 5.353677 3.634091 38 H 5.062063 4.932296 3.278447 2.405741 4.230169 39 Br 3.421750 2.794381 3.493757 3.102590 3.571280 40 O 2.730564 2.762641 4.130446 4.121649 2.165072 41 C 3.472182 3.055646 4.708136 4.085117 2.567802 42 H 3.213904 2.493462 4.688963 4.072640 2.766720 43 H 4.398524 3.970128 5.769259 5.112928 3.613716 44 H 3.896707 3.547248 4.484496 3.474064 2.352696 45 H 2.782726 2.817221 4.682327 4.918975 2.926714 26 27 28 29 30 26 O 0.000000 27 C 2.399851 0.000000 28 H 3.354116 1.090610 0.000000 29 H 2.627112 1.089172 1.761796 0.000000 30 H 2.683121 1.092628 1.778017 1.769568 0.000000 31 C 2.390572 3.945266 4.930556 3.443910 4.251764 32 H 2.631739 3.457659 4.399334 2.732657 3.768383 33 H 3.341710 4.875774 5.793588 4.280576 5.279879 34 H 2.663912 4.385222 5.446759 4.008225 4.432990 35 O 3.641011 2.908303 2.649161 3.924807 3.211908 36 H 3.943555 2.711501 2.312917 3.771782 2.797954 37 Cl 5.459011 7.719992 8.460200 7.835171 8.109308 38 H 5.110817 5.462973 5.396758 6.388939 5.747578 39 Br 5.935282 7.135309 7.308710 7.796094 7.599618 40 O 4.440539 6.147337 6.690697 6.074341 6.883832 41 C 5.234375 6.551585 6.882202 6.542193 7.408172 42 H 5.755196 7.131643 7.424751 7.260239 7.939469 43 H 6.069914 7.290750 7.595374 7.158451 8.193689 44 H 4.777337 5.763826 5.982108 5.783742 6.685566 45 H 5.137197 6.996312 7.592930 6.897659 7.678183 31 32 33 34 35 31 C 0.000000 32 H 1.088576 0.000000 33 H 1.090703 1.770146 0.000000 34 H 1.091346 1.770434 1.771391 0.000000 35 O 5.923066 5.856866 6.792906 6.283669 0.000000 36 H 6.170456 5.965120 7.106332 6.476533 0.958921 37 Cl 5.441612 6.480640 5.274013 5.488999 7.627757 38 H 7.335248 7.644566 8.042402 7.603301 2.830250 39 Br 7.568039 8.194612 7.944012 7.871377 5.210049 40 O 4.341799 5.094943 4.070747 4.991213 6.382393 41 C 5.445600 6.038993 5.226949 6.203085 6.417420 42 H 6.231394 6.884514 6.086954 6.891064 6.573020 43 H 5.962289 6.509251 5.573134 6.778781 7.350438 44 H 5.245059 5.678092 5.173982 6.085059 5.604192 45 H 4.799244 5.647493 4.389208 5.335184 7.242136 36 37 38 39 40 36 H 0.000000 37 Cl 8.388571 0.000000 38 H 3.620404 6.851950 0.000000 39 Br 6.135188 5.008790 2.937750 0.000000 40 O 7.149740 3.065012 6.296379 4.971198 0.000000 41 C 7.245401 4.080771 6.137068 4.682973 1.430403 42 H 7.465762 3.935451 5.809473 3.933120 2.089463 43 H 8.149121 4.693213 7.165674 5.651547 2.066208 44 H 6.407136 4.819187 5.604720 4.640430 2.033577 45 H 8.015257 2.550024 6.974177 5.348279 0.961780 41 42 43 44 45 41 C 0.000000 42 H 1.090253 0.000000 43 H 1.087974 1.782533 0.000000 44 H 1.086578 1.781897 1.773510 0.000000 45 H 1.975877 2.384396 2.315453 2.841754 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012377 1.312483 0.077475 2 6 0 -1.207630 1.930936 -0.544687 3 1 0 -1.152094 1.771625 -1.624113 4 1 0 -1.133293 3.009212 -0.404327 5 6 0 -2.552357 1.427388 -0.016598 6 1 0 -2.510339 1.384651 1.076227 7 6 0 -2.888818 -0.963542 0.353530 8 1 0 -2.525946 -0.669818 1.345641 9 6 0 -1.958119 -2.067180 -0.178831 10 1 0 -2.199511 -2.253639 -1.231201 11 6 0 -0.489830 -1.681742 -0.072727 12 6 0 0.514565 -2.739248 -0.505933 13 1 0 0.144439 -3.274900 -1.382297 14 6 0 1.717771 -1.904702 -0.922018 15 1 0 2.406926 -2.418892 -1.579985 16 6 0 1.034600 -0.732871 -1.611119 17 1 0 0.809092 -1.080654 -2.622637 18 6 0 1.655587 0.645740 -1.712894 19 1 0 1.213575 1.153094 -2.569017 20 1 0 2.729071 0.589599 -1.880941 21 6 0 1.383564 1.504531 -0.464790 22 1 0 2.098773 1.278015 0.316901 23 8 0 -0.206883 -0.555350 -0.920922 24 1 0 -0.285500 -1.392953 0.965304 25 1 0 -0.117528 0.634967 0.905740 26 8 0 -2.809109 0.135213 -0.536246 27 6 0 -4.333218 -1.421778 0.469814 28 1 0 -4.441198 -2.227890 1.196417 29 1 0 -4.951260 -0.588472 0.801360 30 1 0 -4.705193 -1.762848 -0.499279 31 6 0 -3.674087 2.361483 -0.434403 32 1 0 -4.627305 1.980446 -0.072209 33 1 0 -3.519376 3.360155 -0.024098 34 1 0 -3.719555 2.436377 -1.522227 35 8 0 -2.073520 -3.248790 0.588208 36 1 0 -2.880035 -3.707658 0.346332 37 17 0 1.678157 3.221775 -0.908249 38 1 0 0.731206 -3.460702 0.273702 39 35 0 2.800029 -1.407495 0.640700 40 8 0 0.115293 2.648981 1.665398 41 6 0 0.642289 2.096985 2.875204 42 1 0 1.655722 1.722057 2.730173 43 1 0 0.637681 2.857073 3.653620 44 1 0 -0.015254 1.282069 3.165381 45 1 0 0.629325 3.419921 1.407633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779407 0.2287596 0.1554867 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.1886893823 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.1419330409 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.45D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000630 -0.000679 0.005401 Ang= 0.63 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23251968. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1209. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 2777 1335. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2777 1335. Error on total polarization charges = 0.01602 SCF Done: E(RwB97XD) = -3883.72702280 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027951 -0.000001266 -0.000020713 2 6 0.000054317 -0.000020874 0.000023905 3 1 -0.000007890 -0.000013617 -0.000007000 4 1 -0.000003656 -0.000012632 0.000011360 5 6 -0.000006711 0.000103533 -0.000033072 6 1 0.000025582 -0.000013468 -0.000063770 7 6 -0.000180185 -0.000074565 0.000043029 8 1 -0.000076531 -0.000079159 -0.000142151 9 6 -0.000103156 0.000040299 -0.000010452 10 1 0.000028915 0.000010622 -0.000021074 11 6 -0.000023573 0.000030393 -0.000003063 12 6 0.000057881 0.000022381 -0.000018356 13 1 -0.000023702 -0.000044512 -0.000083183 14 6 -0.000007557 -0.000047294 0.000047864 15 1 0.000081797 -0.000060558 -0.000080046 16 6 0.000010522 0.000093066 -0.000028120 17 1 -0.000011879 0.000004033 -0.000040833 18 6 -0.000008808 -0.000004104 0.000015195 19 1 0.000023052 -0.000014601 0.000057221 20 1 -0.000059558 -0.000025870 0.000004022 21 6 -0.000034997 0.000007552 0.000036187 22 1 -0.000046491 0.000043205 -0.000049236 23 8 -0.000000926 0.000119441 -0.000007121 24 1 0.000024842 0.000028682 0.000086682 25 1 -0.000046388 0.000040850 -0.000068906 26 8 -0.000125089 -0.000019090 0.000190928 27 6 0.000139604 -0.000541502 -0.000216940 28 1 0.000101237 0.000548576 -0.000511502 29 1 -0.000069607 -0.000000111 -0.000029312 30 1 0.000238716 0.000332735 0.000679262 31 6 0.000084816 0.000291343 -0.000074305 32 1 -0.000106188 0.000021578 -0.000049262 33 1 0.000110020 -0.000423836 -0.000141930 34 1 -0.000058762 -0.000056833 0.000307884 35 8 -0.001511683 -0.001411777 -0.000592996 36 1 0.001505177 0.001343512 0.000652927 37 17 -0.000033107 -0.000074544 0.000059489 38 1 0.000038867 -0.000041816 0.000041000 39 35 0.000042686 -0.000004325 0.000084886 40 8 -0.000456836 -0.000403164 0.000066828 41 6 0.000123318 0.000087434 0.000095397 42 1 0.000099992 -0.000021849 -0.000005022 43 1 0.000004448 -0.000033772 0.000056165 44 1 -0.000077443 -0.000150819 0.000066954 45 1 0.000256982 0.000426722 -0.000328818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511683 RMS 0.000300787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00001 0.00058 0.00081 0.00095 Eigenvalues --- 0.00142 0.00175 0.00188 0.00238 0.00242 Eigenvalues --- 0.00296 0.00320 0.00373 0.00476 0.00525 Eigenvalues --- 0.00634 0.00757 0.00903 0.00958 0.01211 Eigenvalues --- 0.01243 0.01510 0.01726 0.01848 0.02117 Eigenvalues --- 0.02335 0.02422 0.02529 0.02622 0.03120 Eigenvalues --- 0.03187 0.03261 0.03972 0.04059 0.04212 Eigenvalues --- 0.04586 0.04883 0.04905 0.04987 0.05099 Eigenvalues --- 0.05350 0.05560 0.05602 0.05745 0.05905 Eigenvalues --- 0.06124 0.06149 0.06298 0.06418 0.06480 Eigenvalues --- 0.06797 0.07059 0.07367 0.07931 0.08251 Eigenvalues --- 0.09061 0.09279 0.09588 0.09889 0.10079 Eigenvalues --- 0.10523 0.10786 0.11241 0.11326 0.11768 Eigenvalues --- 0.12756 0.13037 0.13403 0.13431 0.14077 Eigenvalues --- 0.14818 0.14887 0.15831 0.16221 0.17482 Eigenvalues --- 0.18131 0.18514 0.19113 0.19188 0.19548 Eigenvalues --- 0.20950 0.23608 0.24123 0.25387 0.27649 Eigenvalues --- 0.29741 0.30859 0.32345 0.34529 0.35562 Eigenvalues --- 0.38164 0.40593 0.44407 0.49060 0.49753 Eigenvalues --- 0.51491 0.53021 0.57163 0.58523 0.61174 Eigenvalues --- 0.63563 0.65944 0.67473 0.68391 0.72850 Eigenvalues --- 0.73203 0.73532 0.75703 0.76711 0.78909 Eigenvalues --- 0.80992 0.81009 0.81991 0.83602 0.84003 Eigenvalues --- 0.84179 0.84882 0.85350 0.86203 0.87358 Eigenvalues --- 0.87797 0.89079 0.91067 0.92020 0.93009 Eigenvalues --- 0.95581 0.98905 1.17914 1.20152 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54419 0.45277 -0.26680 -0.21383 -0.21112 Z43 Z45 X4 Z23 Z3 1 -0.19665 -0.16126 -0.15045 -0.13611 0.13197 RFO step: Lambda0=2.979375331D-08 Lambda=-1.14095966D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 TrRot= -0.002158 0.000342 0.001575 -0.253697 -0.000804 0.253930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49636 0.00003 0.00000 0.00586 0.00301 -0.49335 Y1 2.48436 0.00000 0.00000 0.00070 0.00096 2.48532 Z1 0.13826 -0.00002 0.00000 0.00170 0.00240 0.14065 X2 -2.87545 0.00005 0.00000 -0.00056 -0.00260 -2.87805 Y2 3.24566 -0.00002 0.00000 -0.00490 -0.00545 3.24021 Z2 -1.13069 0.00002 0.00000 0.01079 0.00947 -1.12122 X3 -2.64717 -0.00001 0.00000 -0.00858 -0.00897 -2.65614 Y3 2.95100 -0.00001 0.00000 -0.00493 -0.00584 2.94516 Z3 -3.16135 -0.00001 0.00000 0.00980 0.00872 -3.15263 X4 -3.09014 0.00000 0.00000 -0.00356 -0.00626 -3.09640 Y4 5.27974 -0.00001 0.00000 -0.00533 -0.00588 5.27386 Z4 -0.88872 0.00001 0.00000 0.01100 0.00910 -0.87963 X5 -5.25448 -0.00001 0.00000 0.00606 0.00361 -5.25087 Y5 1.88622 0.00010 0.00000 -0.00926 -0.01017 1.87604 Z5 -0.20817 -0.00003 0.00000 0.02155 0.01866 -0.18951 X6 -5.23774 0.00003 0.00000 0.02584 0.02180 -5.21594 Y6 1.83590 -0.00001 0.00000 -0.02728 -0.02777 1.80814 Z6 1.85939 -0.00006 0.00000 0.02158 0.01874 1.87813 X7 -5.14472 -0.00018 0.00000 -0.01331 -0.01524 -5.15996 Y7 -2.66895 -0.00007 0.00000 -0.01872 -0.01948 -2.68843 Z7 0.53078 0.00004 0.00000 -0.02191 -0.02381 0.50698 X8 -4.63098 -0.00008 0.00000 -0.02988 -0.03344 -4.66442 Y8 -1.99164 -0.00008 0.00000 -0.03815 -0.03841 -2.03005 Z8 2.42038 -0.00014 0.00000 -0.01053 -0.01218 2.40821 X9 -3.02421 -0.00010 0.00000 -0.00419 -0.00500 -3.02921 Y9 -4.43513 0.00004 0.00000 -0.00700 -0.00744 -4.44257 Z9 -0.38519 -0.00001 0.00000 -0.02383 -0.02371 -0.40890 X10 -3.34185 0.00003 0.00000 0.00904 0.00989 -3.33196 Y10 -4.87476 0.00001 0.00000 0.00895 0.00803 -4.86672 Z10 -2.38343 -0.00002 0.00000 -0.03037 -0.03040 -2.41383 X11 -0.42115 -0.00002 0.00000 -0.00860 -0.00992 -0.43108 Y11 -3.24701 0.00003 0.00000 -0.00239 -0.00217 -3.24918 Z11 -0.09896 0.00000 0.00000 0.00030 0.00220 -0.09676 X12 1.81503 0.00006 0.00000 -0.00011 -0.00050 1.81453 Y12 -4.90231 0.00002 0.00000 0.00054 0.00114 -4.90117 Z12 -0.82407 -0.00002 0.00000 0.01694 0.02092 -0.80315 X13 1.35688 -0.00002 0.00000 0.01175 0.01292 1.36980 Y13 -6.03085 -0.00004 0.00000 -0.00451 -0.00435 -6.03519 Z13 -2.48930 -0.00008 0.00000 0.01706 0.02091 -2.46838 X14 3.81750 -0.00001 0.00000 0.00073 0.00045 3.81796 Y14 -2.96992 -0.00005 0.00000 0.00230 0.00322 -2.96671 Z14 -1.55290 0.00005 0.00000 0.02385 0.02900 -1.52390 X15 5.30929 0.00008 0.00000 0.00977 0.01057 5.31986 Y15 -3.71718 -0.00006 0.00000 0.00214 0.00317 -3.71401 Z15 -2.73711 -0.00008 0.00000 0.03464 0.04111 -2.69600 X16 2.21996 0.00001 0.00000 0.00344 0.00379 2.22375 Y16 -1.01546 0.00009 0.00000 -0.00554 -0.00527 -1.02072 Z16 -2.92917 -0.00003 0.00000 0.00967 0.01318 -2.91599 X17 1.98047 -0.00001 0.00000 0.01023 0.01224 1.99271 Y17 -1.74988 0.00000 0.00000 -0.01580 -0.01597 -1.76585 Z17 -4.84505 -0.00004 0.00000 0.01262 0.01611 -4.82895 X18 2.94381 -0.00001 0.00000 -0.00112 -0.00125 2.94255 Y18 1.74897 0.00000 0.00000 -0.00598 -0.00558 1.74339 Z18 -3.11656 0.00002 0.00000 -0.00308 0.00043 -3.11612 X19 2.01827 0.00002 0.00000 -0.00578 -0.00481 2.01346 Y19 2.54040 -0.00001 0.00000 -0.01554 -0.01569 2.52471 Z19 -4.77528 0.00006 0.00000 -0.00479 -0.00215 -4.77743 X20 4.97145 -0.00006 0.00000 -0.00218 -0.00218 4.96926 Y20 1.98464 -0.00003 0.00000 -0.00415 -0.00334 1.98130 Z20 -3.36237 0.00000 0.00000 -0.00788 -0.00284 -3.36521 X21 2.07818 -0.00003 0.00000 -0.00013 -0.00242 2.07576 Y21 3.27978 0.00001 0.00000 0.00403 0.00469 3.28447 Z21 -0.79962 0.00004 0.00000 -0.00955 -0.00703 -0.80665 X22 3.42792 -0.00005 0.00000 0.00524 0.00180 3.42972 Y22 3.09754 0.00004 0.00000 0.01663 0.01791 3.11546 Z22 0.72909 -0.00005 0.00000 -0.01315 -0.00953 0.71957 X23 -0.19493 0.00000 0.00000 0.00036 -0.00022 -0.19515 Y23 -1.07109 0.00012 0.00000 -0.00111 -0.00116 -1.07225 Z23 -1.71143 -0.00001 0.00000 0.00333 0.00497 -1.70646 X24 -0.20411 0.00002 0.00000 -0.02601 -0.02901 -0.23312 Y24 -2.62884 0.00003 0.00000 -0.00272 -0.00206 -2.63090 Z24 1.86713 0.00009 0.00000 0.00236 0.00429 1.87142 X25 -0.53322 -0.00005 0.00000 0.01561 0.01183 -0.52139 Y25 1.20094 0.00004 0.00000 0.00426 0.00483 1.20577 Z25 1.71306 -0.00007 0.00000 0.00495 0.00588 1.71894 X26 -5.28515 -0.00013 0.00000 -0.00360 -0.00470 -5.28985 Y26 -0.60998 -0.00002 0.00000 -0.00104 -0.00216 -0.61214 Z26 -1.17276 0.00019 0.00000 -0.00080 -0.00322 -1.17598 X27 -7.69541 0.00014 0.00000 -0.01226 -0.01396 -7.70937 Y27 -3.98180 -0.00054 0.00000 -0.02368 -0.02500 -4.00680 Z27 0.66796 -0.00022 0.00000 -0.05854 -0.06215 0.60581 X28 -7.68960 0.00010 0.00000 -0.02650 -0.02892 -7.71852 Y28 -5.50711 0.00055 0.00000 -0.02798 -0.02903 -5.53614 Z28 2.05394 -0.00051 0.00000 -0.06594 -0.06925 1.98468 X29 -9.13403 -0.00007 0.00000 -0.02214 -0.02459 -9.15862 Y29 -2.62223 0.00000 0.00000 -0.03022 -0.03178 -2.65400 Z29 1.23213 -0.00003 0.00000 -0.06733 -0.07235 1.15978 X30 -8.21260 0.00024 0.00000 0.00956 0.00948 -8.20312 Y30 -4.74986 0.00033 0.00000 -0.01390 -0.01572 -4.76558 Z30 -1.17753 0.00068 0.00000 -0.06677 -0.07062 -1.24815 X31 -7.61128 0.00008 0.00000 -0.00197 -0.00407 -7.61535 Y31 3.26184 0.00029 0.00000 0.00023 -0.00141 3.26044 Z31 -1.09459 -0.00007 0.00000 0.05540 0.05040 -1.04419 X32 -9.28916 -0.00011 0.00000 -0.00004 -0.00242 -9.29158 Y32 2.25314 0.00002 0.00000 0.01028 0.00839 2.26153 Z32 -0.46296 -0.00005 0.00000 0.07811 0.07200 -0.39096 X33 -7.66956 0.00011 0.00000 0.01955 0.01641 -7.65315 Y33 5.17723 -0.00042 0.00000 -0.00108 -0.00257 5.17466 Z33 -0.33554 -0.00014 0.00000 0.05482 0.04939 -0.28615 X34 -7.64502 -0.00006 0.00000 -0.03073 -0.03126 -7.67628 Y34 3.37102 -0.00006 0.00000 -0.00237 -0.00444 3.36658 Z34 -3.15377 0.00031 0.00000 0.05656 0.05148 -3.10229 X35 -2.91540 -0.00151 0.00000 -0.00334 -0.00476 -2.92016 Y35 -6.66160 -0.00141 0.00000 -0.02011 -0.02024 -6.68184 Z35 1.08639 -0.00059 0.00000 -0.04370 -0.04305 1.04334 X36 -4.25391 0.00151 0.00000 -0.05639 -0.05722 -4.31113 Y36 -7.77720 0.00134 0.00000 0.03136 0.03083 -7.74638 Z36 0.58887 0.00065 0.00000 0.02099 0.02078 0.60965 X37 2.11009 -0.00003 0.00000 -0.01343 -0.01580 2.09429 Y37 6.56576 -0.00007 0.00000 -0.00041 0.00008 6.56585 Z37 -1.66233 0.00006 0.00000 -0.02561 -0.02373 -1.68606 X38 2.39449 0.00004 0.00000 -0.00639 -0.00767 2.38682 Y38 -6.16555 -0.00004 0.00000 0.00533 0.00637 -6.15919 Z38 0.68104 0.00004 0.00000 0.02348 0.02816 0.70920 X39 5.56631 0.00004 0.00000 -0.02133 -0.02426 5.54205 Y39 -1.67570 0.00000 0.00000 0.01342 0.01535 -1.66036 Z39 1.45593 0.00008 0.00000 0.03245 0.03868 1.49460 X40 -0.79348 -0.00046 0.00000 0.01058 0.00483 -0.78865 Y40 5.03742 -0.00040 0.00000 0.01063 0.01142 5.04884 Z40 3.11063 0.00007 0.00000 -0.00372 -0.00377 3.10685 X41 0.28016 0.00012 0.00000 0.05566 0.04829 0.32845 Y41 4.19512 0.00009 0.00000 0.03883 0.04035 4.23547 Z41 5.44395 0.00010 0.00000 -0.01087 -0.00989 5.43406 X42 2.29597 0.00010 0.00000 0.06091 0.05379 2.34976 Y42 3.81820 -0.00002 0.00000 0.06942 0.07136 3.88957 Z42 5.24594 -0.00001 0.00000 -0.03373 -0.03111 5.21483 X43 -0.02399 0.00000 0.00000 0.05199 0.04317 0.01918 Y43 5.62063 -0.00003 0.00000 0.04138 0.04311 5.66374 Z43 6.89393 0.00006 0.00000 -0.01393 -0.01348 6.88045 X44 -0.70421 -0.00008 0.00000 0.08757 0.08018 -0.62402 Y44 2.47165 -0.00015 0.00000 0.02482 0.02622 2.49787 Z44 5.97012 0.00007 0.00000 0.01079 0.01137 5.98150 X45 -0.06447 0.00026 0.00000 -0.00087 -0.00660 -0.07107 Y45 6.63365 0.00043 0.00000 0.01007 0.01092 6.64457 Z45 2.63743 -0.00033 0.00000 -0.03426 -0.03408 2.60336 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.080182 0.001800 NO RMS Displacement 0.025675 0.001200 NO Predicted change in Energy=-4.174964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261067 1.315174 0.074430 2 6 0 -1.522999 1.714646 -0.593324 3 1 0 -1.405569 1.558510 -1.668301 4 1 0 -1.638546 2.790804 -0.465478 5 6 0 -2.778639 0.992760 -0.100285 6 1 0 -2.760154 0.956826 0.993864 7 6 0 -2.730534 -1.422655 0.268281 8 1 0 -2.468306 -1.074256 1.274367 9 6 0 -1.602990 -2.350909 -0.216380 10 1 0 -1.763199 -2.575359 -1.277346 11 6 0 -0.228115 -1.719394 -0.051206 12 6 0 0.960206 -2.593587 -0.425011 13 1 0 0.724867 -3.193687 -1.306211 14 6 0 2.020375 -1.569914 -0.806414 15 1 0 2.815150 -1.965369 -1.426664 16 6 0 1.176758 -0.540144 -1.543076 17 1 0 1.054495 -0.934447 -2.555370 18 6 0 1.557133 0.922563 -1.648981 19 1 0 1.065479 1.336017 -2.528108 20 1 0 2.629621 1.048458 -1.780793 21 6 0 1.098443 1.738066 -0.426860 22 1 0 1.814928 1.648628 0.380777 23 8 0 -0.103267 -0.567412 -0.903019 24 1 0 -0.123360 -1.392210 0.990311 25 1 0 -0.275907 0.638065 0.909625 26 8 0 -2.799267 -0.323932 -0.622300 27 6 0 -4.079622 -2.120309 0.320582 28 1 0 -4.084464 -2.929598 1.050250 29 1 0 -4.846532 -1.404438 0.613728 30 1 0 -4.340904 -2.521837 -0.660492 31 6 0 -4.029872 1.725350 -0.552563 32 1 0 -4.916893 1.196750 -0.206889 33 1 0 -4.049874 2.738310 -0.151422 34 1 0 -4.062115 1.781519 -1.641659 35 8 0 -1.545284 -3.535875 0.552114 36 1 0 -2.281350 -4.099206 0.322612 37 17 0 1.108250 3.474496 -0.892224 38 1 0 1.263053 -3.259301 0.375292 39 35 0 2.932727 -0.878622 0.790911 40 8 0 -0.417334 2.671732 1.644076 41 6 0 0.173807 2.241313 2.875583 42 1 0 1.243439 2.058270 2.759569 43 1 0 0.010151 2.997123 3.640979 44 1 0 -0.330219 1.321814 3.165272 45 1 0 -0.037609 3.516154 1.377636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482548 0.000000 3 H 2.099097 1.092586 0.000000 4 H 2.089602 1.089868 1.737703 0.000000 5 C 2.544139 1.529980 2.159646 2.160125 0.000000 6 H 2.686859 2.150352 3.046974 2.598300 1.094895 7 C 3.692093 3.470326 3.793840 4.414077 2.443846 8 H 3.467149 3.487098 4.089029 4.319057 2.501705 9 C 3.914779 4.083776 4.174998 5.147867 3.546231 10 H 4.384056 4.350831 4.167687 5.428662 3.892051 11 C 3.037346 3.709885 3.840058 4.743714 3.723353 12 C 4.125453 4.975492 4.937871 5.978865 5.190982 13 H 4.817474 5.445443 5.220463 6.488967 5.590631 14 C 3.782142 4.836243 4.718789 5.702614 5.486023 15 H 4.741135 5.749479 5.503688 6.586386 6.465314 16 C 2.850591 3.643459 3.329931 4.492479 4.480692 17 H 3.702343 4.184590 3.612982 5.049516 4.943125 18 C 2.535772 3.350973 3.030248 3.886305 4.604596 19 H 2.921192 3.253762 2.625804 3.699000 4.559539 20 H 3.445152 4.370143 4.068853 4.794067 5.663611 21 C 1.509436 2.626826 2.800623 2.932722 3.961552 22 H 2.124805 3.477785 3.818173 3.734595 4.665023 23 O 2.127072 2.705428 2.607909 3.718352 3.199395 24 H 2.861420 3.757585 4.173610 4.681102 3.732022 25 H 1.075289 2.230050 2.961259 2.895165 2.722020 26 O 3.100735 2.405307 2.565170 3.327679 1.416546 27 C 5.142421 4.698768 4.963861 5.540376 3.400130 28 H 5.795574 5.552607 5.891529 6.403355 4.291131 29 H 5.358509 4.715033 5.082022 5.390354 3.245390 30 H 5.648702 5.088506 5.126510 5.963634 3.886760 31 C 3.842559 2.507227 2.856515 2.619392 1.518825 32 H 4.665820 3.454861 3.820470 3.654509 2.150606 33 H 4.053565 2.761931 3.268823 2.432260 2.160000 34 H 4.196476 2.747833 2.666023 2.876759 2.155293 35 O 5.040840 5.374058 5.559003 6.408670 4.738705 36 H 5.784345 5.934215 6.061392 6.964662 5.133640 37 Cl 2.733518 3.179604 3.254625 2.862592 4.679111 38 H 4.831074 5.782772 5.874445 6.762391 5.885700 39 Br 3.940356 5.338038 5.550509 5.994977 6.075854 40 O 2.080495 2.672914 3.631489 2.440441 3.381937 41 C 2.982164 3.897415 4.858758 3.840475 4.373969 42 H 3.166339 4.360407 5.183921 4.386727 5.048880 43 H 3.952567 4.682373 5.679994 4.429872 5.078570 44 H 3.091623 3.962839 4.957402 4.129407 4.094740 45 H 2.567604 3.055568 3.870584 2.546802 4.008118 6 7 8 9 10 6 H 0.000000 7 C 2.487826 0.000000 8 H 2.071026 1.096520 0.000000 9 C 3.707403 1.538801 2.144981 0.000000 10 H 4.316092 2.157180 3.043309 1.096218 0.000000 11 C 3.829562 2.540123 2.681753 1.521964 2.143031 12 C 5.334765 3.933612 4.117153 2.583097 2.853725 13 H 5.887485 4.189914 4.620360 2.704981 2.563911 14 C 5.699024 4.873171 4.972282 3.753247 3.943112 15 H 6.744050 5.824259 6.000380 4.597107 4.621219 16 C 4.916936 4.396222 4.637861 3.572952 3.585535 17 H 5.543061 4.747399 5.205436 3.813065 3.502190 18 C 5.062092 5.249765 5.360729 4.770151 4.837166 19 H 5.213784 5.462580 5.723274 5.104727 4.986450 20 H 6.062739 6.247909 6.311005 5.649609 5.716851 21 C 4.185399 5.013427 4.850261 4.905279 5.245756 22 H 4.667531 5.486954 5.153513 5.294815 5.778792 23 O 3.602848 3.000985 3.254429 2.429300 2.631985 24 H 3.531383 2.705478 2.383391 2.136472 3.038287 25 H 2.506031 3.268499 2.805654 3.458758 4.161848 26 O 2.062488 1.415998 2.066365 2.388406 2.563483 27 C 3.415122 1.519702 2.144825 2.544644 2.850659 28 H 4.106247 2.171516 2.470727 2.845514 3.306276 29 H 3.173806 2.144088 2.490266 3.479290 3.801863 30 H 4.163744 2.159655 3.057090 2.778962 2.651025 31 C 2.143420 3.503141 3.689709 4.755908 4.915202 32 H 2.480099 3.444885 3.653377 4.854681 5.031945 33 H 2.479666 4.385252 4.366909 5.647266 5.893358 34 H 3.053065 3.960771 4.381654 5.015544 4.939648 35 O 4.674977 2.439483 2.726388 1.413526 2.077740 36 H 5.122821 2.714525 3.176652 1.951212 2.269462 37 Cl 4.986035 6.329701 6.178755 6.460877 6.707778 38 H 5.860422 4.396983 4.416537 3.064221 3.515280 39 Br 5.984895 5.713287 5.426156 4.873909 5.404473 40 O 2.975313 4.899767 4.286677 5.485800 6.154513 41 C 3.714687 5.353306 4.531848 5.814271 6.648244 42 H 4.512167 5.840875 5.078936 6.033182 6.841570 43 H 4.341039 6.198458 5.321628 6.788438 7.641155 44 H 3.279149 4.656843 3.726672 5.152127 6.080974 45 H 3.756287 5.733616 5.195268 6.278036 6.865357 11 12 13 14 15 11 C 0.000000 12 C 1.521858 0.000000 13 H 2.157951 1.091796 0.000000 14 C 2.376635 1.522279 2.136534 0.000000 15 H 3.348710 2.199724 2.427459 1.082942 0.000000 16 C 2.364313 2.348105 2.702148 1.521442 2.174661 17 H 2.920970 2.701864 2.602540 2.096566 2.331669 18 C 3.566502 3.770642 4.213511 2.671508 3.157877 19 H 4.140527 4.458239 4.703963 3.510055 3.895340 20 H 4.338103 4.229609 4.674303 2.859452 3.040228 21 C 3.722217 4.333859 5.023446 3.454961 4.202633 22 H 3.962854 4.401845 5.242345 3.436662 4.162724 23 O 1.438135 2.337703 2.783108 2.350362 3.278056 24 H 1.096713 2.149549 3.039543 2.802749 3.847743 25 H 2.546191 3.708477 4.538039 3.618407 4.668056 26 O 2.980651 4.395895 4.595949 4.981497 5.904489 27 C 3.890124 5.116617 5.184757 6.227601 7.114405 28 H 4.189180 5.266687 5.362119 6.524186 7.393884 29 H 4.676656 6.017580 6.158577 7.014172 7.948536 30 H 4.234404 5.306823 5.150764 6.433764 7.218434 31 C 5.154704 6.600786 6.882765 6.894106 7.825586 32 H 5.523836 6.996751 7.232835 7.492633 8.442236 33 H 5.872564 7.321536 7.701966 7.472465 8.418990 34 H 5.430054 6.770931 6.912337 6.994743 7.834678 35 O 2.323474 2.849589 2.953650 4.292380 5.039388 36 H 3.165283 3.651508 3.537000 5.116332 5.795476 37 Cl 5.428597 6.087843 6.692012 5.126929 5.726366 38 H 2.185588 1.084147 1.766749 2.196359 2.707455 39 Br 3.377423 2.882778 3.825192 1.965125 2.472344 40 O 4.710814 5.822571 6.664230 5.471645 6.432815 41 C 4.941136 5.906658 6.879701 5.611806 6.571317 42 H 4.933221 5.644603 6.662022 5.146220 6.015355 43 H 5.994541 6.977888 7.956861 6.684171 7.627277 44 H 4.427764 5.466781 6.441825 5.446253 6.464116 45 H 5.430363 6.447799 7.266799 5.905375 6.785973 16 17 18 19 20 16 C 0.000000 17 H 1.093235 0.000000 18 C 1.515062 2.126658 0.000000 19 H 2.121945 2.270655 1.088821 0.000000 20 H 2.165867 2.648189 1.087867 1.757188 0.000000 21 C 2.538171 3.416843 1.539163 2.139619 2.157128 22 H 2.983152 3.983905 2.171071 3.020101 2.386696 23 O 1.431392 2.050705 2.352322 2.762232 3.293965 24 H 2.972267 3.764139 3.892055 4.608235 4.605951 25 H 3.084501 4.030999 3.160291 3.755590 3.981063 26 O 4.086973 4.354419 4.646078 4.617770 5.718250 27 C 5.796522 6.003043 6.701586 6.821531 7.711731 28 H 6.333663 6.587110 7.345244 7.584328 8.301728 29 H 6.455915 6.714626 7.179256 7.234163 8.224555 30 H 5.928799 5.934703 6.901293 6.899276 7.911404 31 C 5.763903 6.077545 5.749889 5.478774 6.805555 32 H 6.475707 6.761275 6.638360 6.418429 7.710320 33 H 6.324764 6.732213 6.080966 5.812220 7.079979 34 H 5.731110 5.864387 5.684523 5.222689 6.733207 35 O 4.557821 4.814845 5.860672 6.327652 6.624832 36 H 5.301530 5.424605 6.621125 6.990673 7.418921 37 Cl 4.067632 4.712507 2.699358 2.692774 2.998297 38 H 3.328873 3.746628 4.655336 5.439275 5.007295 39 Br 2.940321 3.837768 3.330106 4.405352 3.227875 40 O 4.797418 5.727666 4.219282 4.624931 4.862992 41 C 5.316668 6.352662 4.911657 5.551082 5.397756 42 H 5.026823 6.102510 4.563283 5.339742 4.853464 43 H 6.383389 7.412330 5.889027 6.475386 6.328866 44 H 5.282651 6.303483 5.186380 5.861975 5.770524 45 H 5.143811 6.038963 4.293055 4.607020 4.814490 21 22 23 24 25 21 C 0.000000 22 H 1.083342 0.000000 23 O 2.643117 3.199757 0.000000 24 H 3.646890 3.657211 2.065283 0.000000 25 H 2.210211 2.381703 2.183725 2.037596 0.000000 26 O 4.413861 5.117417 2.721488 3.301849 3.104767 27 C 6.500622 6.996730 4.440730 4.078072 4.735383 28 H 7.129619 7.497412 5.024451 4.249412 5.220451 29 H 6.804476 7.331476 5.049722 4.738177 5.014977 30 H 6.912876 7.508082 4.672918 4.667857 5.382792 31 C 5.129871 5.919350 4.560461 5.230724 4.172821 32 H 6.043647 6.772515 5.173766 5.577989 4.805984 33 H 5.251811 5.988869 5.202730 5.812251 4.447435 34 H 5.301790 6.216715 4.662139 5.702071 4.706582 35 O 5.980145 6.180571 3.606742 2.609441 4.377317 36 H 6.786638 7.058362 4.326636 3.525701 5.177656 37 Cl 1.797734 2.335320 4.219586 5.361495 3.634266 38 H 5.064012 4.938863 3.278288 2.405497 4.224141 39 Br 3.419741 2.793686 3.490489 3.105351 3.551023 40 O 2.730950 2.761460 4.132601 4.126676 2.166846 41 C 3.466171 3.044439 4.716306 4.104272 2.576361 42 H 3.205758 2.480535 4.703443 4.111474 2.783467 43 H 4.395102 3.962900 5.776391 5.129338 3.620398 44 H 3.888156 3.530138 4.491289 3.484131 2.357628 45 H 2.776403 2.813054 4.677736 4.924369 2.925614 26 27 28 29 30 26 O 0.000000 27 C 2.399021 0.000000 28 H 3.352410 1.089674 0.000000 29 H 2.624225 1.089292 1.759947 0.000000 30 H 2.684938 1.091787 1.777264 1.768581 0.000000 31 C 2.391403 3.943849 4.923467 3.438421 4.259928 32 H 2.639959 3.461521 4.393186 2.728469 3.790173 33 H 3.341118 4.881583 5.793997 4.287479 5.292731 34 H 2.658346 4.367489 5.426002 3.981508 4.422588 35 O 3.642567 2.912096 2.657659 3.930021 3.211570 36 H 3.926040 2.673915 2.269066 3.731847 2.774230 37 Cl 5.456152 7.725720 8.470532 7.844190 8.105738 38 H 5.110187 5.463009 5.400020 6.389397 5.746393 39 Br 5.929637 7.136949 7.315377 7.799023 7.596871 40 O 4.447928 6.174759 6.721263 6.106929 6.904969 41 C 5.258786 6.606317 6.942841 6.603884 7.454800 42 H 5.784064 7.193341 7.495809 7.326850 7.991188 43 H 6.090795 7.344344 7.655310 7.219789 8.239736 44 H 4.811484 5.830823 6.053279 5.860027 6.745052 45 H 5.135441 7.016049 7.617870 6.922537 7.689581 31 32 33 34 35 31 C 0.000000 32 H 1.088905 0.000000 33 H 1.089680 1.769521 0.000000 34 H 1.091021 1.769510 1.770990 0.000000 35 O 5.922328 5.860168 6.792152 6.278675 0.000000 36 H 6.143998 5.939159 7.078419 6.450768 0.954886 37 Cl 5.438307 6.477666 5.262794 5.491857 7.633652 38 H 7.329578 7.641142 8.029692 7.604957 2.827457 39 Br 7.554031 8.180423 7.920033 7.869026 5.212542 40 O 4.332585 5.084061 4.052603 4.987280 6.403049 41 C 5.448790 6.042182 5.220081 6.209663 6.459851 42 H 6.236094 6.891428 6.079103 6.899008 6.629049 43 H 5.960284 6.505628 5.561753 6.779920 7.391923 44 H 5.260473 5.694268 5.181000 6.102866 5.648196 45 H 4.782344 5.630077 4.363638 5.321819 7.258490 36 37 38 39 40 36 H 0.000000 37 Cl 8.386070 0.000000 38 H 3.642939 6.853800 0.000000 39 Br 6.146386 5.011117 2.937377 0.000000 40 O 7.146078 3.066701 6.293701 4.955383 0.000000 41 C 7.262757 4.073118 6.139598 4.657413 1.432242 42 H 7.501827 3.919128 5.827668 3.918500 2.092566 43 H 8.162133 4.688672 7.167797 5.629009 2.067909 44 H 6.424569 4.813160 5.595455 4.596339 2.035659 45 H 8.008817 2.543029 6.971599 5.336778 0.963446 41 42 43 44 45 41 C 0.000000 42 H 1.091365 0.000000 43 H 1.088055 1.783068 0.000000 44 H 1.087861 1.784198 1.774488 0.000000 45 H 1.978322 2.382488 2.322584 2.845416 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014152 1.311441 0.076057 2 6 0 -1.177068 1.946539 -0.536800 3 1 0 -1.132723 1.786367 -1.616672 4 1 0 -1.086168 3.023625 -0.397395 5 6 0 -2.524444 1.462389 0.002655 6 1 0 -2.470163 1.408429 1.094872 7 6 0 -2.910250 -0.925191 0.353373 8 1 0 -2.548880 -0.645304 1.350083 9 6 0 -1.994010 -2.039024 -0.183086 10 1 0 -2.234392 -2.215202 -1.238014 11 6 0 -0.520556 -1.674880 -0.070366 12 6 0 0.469711 -2.748367 -0.498209 13 1 0 0.093000 -3.282301 -1.372864 14 6 0 1.685424 -1.933083 -0.916165 15 1 0 2.368311 -2.459955 -1.571019 16 6 0 1.019021 -0.754972 -1.610965 17 1 0 0.786339 -1.105751 -2.619912 18 6 0 1.659340 0.613555 -1.722957 19 1 0 1.218791 1.122957 -2.578501 20 1 0 2.730598 0.540867 -1.897824 21 6 0 1.407809 1.482696 -0.477827 22 1 0 2.126351 1.251132 0.299158 23 8 0 -0.217874 -0.554081 -0.919145 24 1 0 -0.316355 -1.387228 0.968065 25 1 0 -0.093192 0.637183 0.906779 26 8 0 -2.809029 0.179593 -0.526545 27 6 0 -4.362131 -1.362121 0.456458 28 1 0 -4.488272 -2.166648 1.180483 29 1 0 -4.971093 -0.520983 0.785412 30 1 0 -4.731436 -1.694739 -0.515642 31 6 0 -3.635022 2.419854 -0.393205 32 1 0 -4.590404 2.059557 -0.014860 33 1 0 -3.451326 3.413373 0.014934 34 1 0 -3.698867 2.496170 -1.479679 35 8 0 -2.126809 -3.224819 0.574748 36 1 0 -2.962893 -3.639141 0.371999 37 17 0 1.720912 3.193699 -0.932008 38 1 0 0.675054 -3.469662 0.284698 39 35 0 2.771801 -1.444644 0.646823 40 8 0 0.173395 2.651525 1.659495 41 6 0 0.722268 2.102156 2.862928 42 1 0 1.734109 1.726192 2.701972 43 1 0 0.731517 2.864463 3.639243 44 1 0 0.068351 1.287722 3.167114 45 1 0 0.692261 3.414835 1.383152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2776661 0.2289885 0.1554852 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.2755670830 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.2288275151 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000815 -0.001458 0.007989 Ang= 0.94 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23352300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1548 1212. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1548 1212. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72699996 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096419 -0.000026889 0.000076256 2 6 -0.000062958 0.000000226 -0.000024316 3 1 -0.000012336 -0.000012585 0.000034032 4 1 -0.000021770 0.000000165 -0.000004352 5 6 -0.000254562 -0.000121938 0.000086778 6 1 -0.000046101 -0.000013972 -0.000356441 7 6 -0.000141790 0.000110667 0.000085295 8 1 -0.000041684 -0.000092233 -0.000191192 9 6 0.000131284 -0.000034481 -0.000024556 10 1 0.000006569 0.000055039 0.000165185 11 6 -0.000020345 -0.000068108 0.000032763 12 6 0.000024408 -0.000014328 -0.000007157 13 1 -0.000005980 -0.000011767 -0.000043495 14 6 0.000011742 -0.000051527 0.000028035 15 1 -0.000039248 0.000005138 0.000008673 16 6 -0.000043758 0.000057484 0.000011636 17 1 -0.000010948 0.000005177 -0.000023562 18 6 0.000025141 0.000055571 -0.000025670 19 1 0.000024637 0.000004719 -0.000028421 20 1 0.000011535 0.000027955 -0.000002178 21 6 0.000047789 -0.000015898 0.000041020 22 1 -0.000042156 0.000041386 0.000079349 23 8 0.000017977 0.000021722 0.000007663 24 1 0.000017830 -0.000013707 -0.000032919 25 1 -0.000091378 -0.000012326 -0.000039946 26 8 -0.000109010 -0.000018851 0.000215840 27 6 0.000054909 0.000176056 -0.000068240 28 1 -0.000021280 -0.000012946 -0.000051259 29 1 0.000082810 -0.000016020 -0.000011212 30 1 0.000127742 0.000095376 0.000205353 31 6 0.000185314 -0.000412644 -0.000068870 32 1 0.000200611 -0.000028471 -0.000006022 33 1 -0.000019583 0.000203459 0.000052795 34 1 0.000033740 0.000091333 0.000106113 35 8 0.001612432 0.001546416 0.000568306 36 1 -0.001611509 -0.001392316 -0.000652941 37 17 0.000021623 0.000055735 -0.000017147 38 1 0.000015919 -0.000046251 0.000011919 39 35 0.000016729 -0.000031442 0.000016745 40 8 0.000840176 0.000516671 0.000357672 41 6 0.000009739 -0.000374777 -0.000450192 42 1 -0.000716639 0.000054660 -0.000111859 43 1 -0.000040009 -0.000003519 -0.000086270 44 1 0.000348726 0.000560018 -0.000263975 45 1 -0.000419919 -0.000857978 0.000400765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612432 RMS 0.000330699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00019 0.00059 0.00084 0.00096 Eigenvalues --- 0.00146 0.00176 0.00189 0.00241 0.00252 Eigenvalues --- 0.00309 0.00324 0.00373 0.00477 0.00526 Eigenvalues --- 0.00634 0.00757 0.00903 0.00958 0.01211 Eigenvalues --- 0.01242 0.01511 0.01725 0.01848 0.02119 Eigenvalues --- 0.02335 0.02422 0.02529 0.02622 0.03119 Eigenvalues --- 0.03187 0.03262 0.03972 0.04060 0.04211 Eigenvalues --- 0.04586 0.04883 0.04906 0.04987 0.05100 Eigenvalues --- 0.05350 0.05560 0.05602 0.05746 0.05905 Eigenvalues --- 0.06123 0.06149 0.06298 0.06417 0.06481 Eigenvalues --- 0.06797 0.07059 0.07367 0.07931 0.08251 Eigenvalues --- 0.09063 0.09279 0.09588 0.09889 0.10079 Eigenvalues --- 0.10525 0.10787 0.11242 0.11329 0.11768 Eigenvalues --- 0.12757 0.13041 0.13404 0.13433 0.14077 Eigenvalues --- 0.14817 0.14887 0.15832 0.16223 0.17482 Eigenvalues --- 0.18131 0.18514 0.19115 0.19185 0.19547 Eigenvalues --- 0.20950 0.23607 0.24123 0.25388 0.27649 Eigenvalues --- 0.29740 0.30856 0.32347 0.34528 0.35562 Eigenvalues --- 0.38164 0.40592 0.44407 0.49061 0.49754 Eigenvalues --- 0.51493 0.53021 0.57163 0.58524 0.61174 Eigenvalues --- 0.63560 0.65943 0.67473 0.68393 0.72850 Eigenvalues --- 0.73204 0.73532 0.75701 0.76706 0.78906 Eigenvalues --- 0.80995 0.81013 0.81989 0.83594 0.84007 Eigenvalues --- 0.84181 0.84883 0.85351 0.86209 0.87355 Eigenvalues --- 0.87803 0.89078 0.91068 0.92020 0.93010 Eigenvalues --- 0.95582 0.98905 1.17935 1.20142 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54419 0.45283 -0.26674 -0.21383 -0.21108 Z43 Z45 X4 Z23 Z3 1 -0.19666 -0.16127 -0.15050 -0.13610 0.13206 RFO step: Lambda0=1.568735558D-10 Lambda=-5.43004120D-05. Linear search not attempted -- option 19 set. TrRot= -0.001703 0.001212 0.001381 1.980646 0.000667 -1.980618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49335 -0.00010 0.00000 -0.00300 -0.00481 -0.49816 Y1 2.48532 -0.00003 0.00000 0.00145 0.00273 2.48805 Z1 0.14065 0.00008 0.00000 -0.00554 -0.00581 0.13484 X2 -2.87805 -0.00006 0.00000 -0.00503 -0.00653 -2.88458 Y2 3.24021 0.00000 0.00000 0.00128 0.00172 3.24193 Z2 -1.12122 -0.00002 0.00000 -0.00203 -0.00340 -1.12462 X3 -2.65614 -0.00001 0.00000 -0.00698 -0.00792 -2.66406 Y3 2.94516 -0.00001 0.00000 0.00284 0.00204 2.94720 Z3 -3.15263 0.00003 0.00000 -0.00249 -0.00362 -3.15626 X4 -3.09640 -0.00002 0.00000 -0.00601 -0.00763 -3.10403 Y4 5.27386 0.00000 0.00000 0.00098 0.00157 5.27542 Z4 -0.87963 0.00000 0.00000 -0.00010 -0.00277 -0.88240 X5 -5.25087 -0.00025 0.00000 -0.00359 -0.00530 -5.25616 Y5 1.87604 -0.00012 0.00000 -0.00072 0.00023 1.87627 Z5 -0.18951 0.00009 0.00000 -0.00124 -0.00241 -0.19192 X6 -5.21594 -0.00005 0.00000 -0.00263 -0.00488 -5.22082 Y6 1.80814 -0.00001 0.00000 -0.00270 -0.00049 1.80765 Z6 1.87813 -0.00036 0.00000 -0.00230 -0.00341 1.87472 X7 -5.15996 -0.00014 0.00000 -0.00249 -0.00425 -5.16421 Y7 -2.68843 0.00011 0.00000 0.00251 0.00389 -2.68454 Z7 0.50698 0.00009 0.00000 -0.00173 -0.00008 0.50690 X8 -4.66442 -0.00004 0.00000 -0.00242 -0.00471 -4.66913 Y8 -2.03005 -0.00009 0.00000 0.00383 0.00638 -2.02366 Z8 2.40821 -0.00019 0.00000 -0.00381 -0.00243 2.40578 X9 -3.02921 0.00013 0.00000 -0.00120 -0.00267 -3.03188 Y9 -4.44257 -0.00003 0.00000 0.00247 0.00335 -4.43923 Z9 -0.40890 -0.00002 0.00000 0.00212 0.00541 -0.40349 X10 -3.33196 0.00001 0.00000 0.00080 -0.00012 -3.33209 Y10 -4.86672 0.00006 0.00000 -0.00095 -0.00131 -4.86803 Z10 -2.41383 0.00017 0.00000 0.00351 0.00698 -2.40685 X11 -0.43108 -0.00002 0.00000 -0.00159 -0.00318 -0.43425 Y11 -3.24918 -0.00007 0.00000 0.00272 0.00386 -3.24532 Z11 -0.09676 0.00003 0.00000 0.00195 0.00520 -0.09156 X12 1.81453 0.00002 0.00000 -0.00061 -0.00196 1.81257 Y12 -4.90117 -0.00001 0.00000 0.00192 0.00269 -4.89848 Z12 -0.80315 -0.00001 0.00000 0.00627 0.01113 -0.79202 X13 1.36980 -0.00001 0.00000 0.00274 0.00187 1.37167 Y13 -6.03519 -0.00001 0.00000 0.00230 0.00204 -6.03315 Z13 -2.46838 -0.00004 0.00000 0.00486 0.01030 -2.45808 X14 3.81796 0.00001 0.00000 0.00079 -0.00043 3.81753 Y14 -2.96671 -0.00005 0.00000 0.00191 0.00230 -2.96440 Z14 -1.52390 0.00003 0.00000 0.01068 0.01489 -1.50901 X15 5.31986 -0.00004 0.00000 0.00508 0.00419 5.32406 Y15 -3.71401 0.00001 0.00000 0.00169 0.00142 -3.71259 Z15 -2.69600 0.00001 0.00000 0.01567 0.02074 -2.67526 X16 2.22375 -0.00004 0.00000 0.00334 0.00244 2.22619 Y16 -1.02072 0.00006 0.00000 0.00023 -0.00028 -1.02100 Z16 -2.91599 0.00001 0.00000 0.00413 0.00672 -2.90927 X17 1.99271 -0.00001 0.00000 0.00769 0.00732 2.00002 Y17 -1.76585 0.00001 0.00000 -0.00283 -0.00451 -1.77036 Z17 -4.82895 -0.00002 0.00000 0.00443 0.00742 -4.82153 X18 2.94255 0.00003 0.00000 0.00373 0.00281 2.94536 Y18 1.74339 0.00006 0.00000 0.00007 -0.00054 1.74285 Z18 -3.11612 -0.00003 0.00000 0.00116 0.00225 -3.11387 X19 2.01346 0.00002 0.00000 0.00924 0.00874 2.02221 Y19 2.52471 0.00000 0.00000 -0.00321 -0.00487 2.51984 Z19 -4.77743 -0.00003 0.00000 -0.00360 -0.00322 -4.78065 X20 4.96926 0.00001 0.00000 0.00434 0.00347 4.97274 Y20 1.98130 0.00003 0.00000 -0.00030 -0.00100 1.98029 Z20 -3.36521 0.00000 0.00000 0.00718 0.00867 -3.35654 X21 2.07576 0.00005 0.00000 -0.00386 -0.00545 2.07031 Y21 3.28447 -0.00002 0.00000 0.00494 0.00572 3.29019 Z21 -0.80665 0.00004 0.00000 -0.00473 -0.00481 -0.81146 X22 3.42972 -0.00004 0.00000 -0.00636 -0.00835 3.42137 Y22 3.11546 0.00004 0.00000 0.01345 0.01520 3.13066 Z22 0.71957 0.00008 0.00000 -0.00085 -0.00047 0.71910 X23 -0.19515 0.00002 0.00000 0.00030 -0.00092 -0.19606 Y23 -1.07225 0.00002 0.00000 0.00143 0.00159 -1.07067 Z23 -1.70646 0.00001 0.00000 -0.00104 0.00094 -1.70551 X24 -0.23312 0.00002 0.00000 -0.00246 -0.00459 -0.23771 Y24 -2.63090 -0.00001 0.00000 0.00536 0.00771 -2.62318 Z24 1.87142 -0.00003 0.00000 0.00121 0.00414 1.87556 X25 -0.52139 -0.00009 0.00000 -0.00295 -0.00514 -0.52653 Y25 1.20577 -0.00001 0.00000 0.00117 0.00341 1.20918 Z25 1.71894 -0.00004 0.00000 -0.00609 -0.00559 1.71335 X26 -5.28985 -0.00011 0.00000 -0.00363 -0.00500 -5.29484 Y26 -0.61214 -0.00002 0.00000 0.00066 0.00100 -0.61115 Z26 -1.17598 0.00022 0.00000 -0.00217 -0.00183 -1.17780 X27 -7.70937 0.00005 0.00000 -0.00030 -0.00205 -7.71142 Y27 -4.00680 0.00018 0.00000 0.00395 0.00531 -4.00149 Z27 0.60581 -0.00007 0.00000 0.00057 0.00235 0.60816 X28 -7.71852 -0.00002 0.00000 0.00435 0.00228 -7.71624 Y28 -5.53614 -0.00001 0.00000 -0.00174 0.00046 -5.53568 Z28 1.98468 -0.00005 0.00000 -0.00632 -0.00360 1.98108 X29 -9.15862 0.00008 0.00000 0.00189 -0.00005 -9.15866 Y29 -2.65400 -0.00002 0.00000 0.00326 0.00492 -2.64908 Z29 1.15978 -0.00001 0.00000 0.00652 0.00709 1.16687 X30 -8.20312 0.00013 0.00000 -0.00296 -0.00419 -8.20731 Y30 -4.76558 0.00010 0.00000 0.00902 0.00924 -4.75635 Z30 -1.24815 0.00021 0.00000 0.00064 0.00276 -1.24539 X31 -7.61535 0.00019 0.00000 -0.00403 -0.00555 -7.62090 Y31 3.26044 -0.00041 0.00000 0.00040 0.00076 3.26120 Z31 -1.04419 -0.00007 0.00000 0.00471 0.00207 -1.04212 X32 -9.29158 0.00020 0.00000 0.00053 -0.00113 -9.29271 Y32 2.26153 -0.00003 0.00000 -0.01633 -0.01563 2.24590 Z32 -0.39096 -0.00001 0.00000 -0.01139 -0.01385 -0.40481 X33 -7.65315 -0.00002 0.00000 -0.01658 -0.01836 -7.67152 Y33 5.17466 0.00020 0.00000 -0.00712 -0.00629 5.16837 Z33 -0.28615 0.00005 0.00000 0.02881 0.02498 -0.26116 X34 -7.67628 0.00003 0.00000 0.00259 0.00161 -7.67467 Y34 3.36658 0.00009 0.00000 0.02764 0.02674 3.39332 Z34 -3.10229 0.00011 0.00000 0.00512 0.00238 -3.09991 X35 -2.92016 0.00161 0.00000 -0.00700 -0.00879 -2.92895 Y35 -6.68184 0.00155 0.00000 0.00616 0.00793 -6.67391 Z35 1.04334 0.00057 0.00000 0.00821 0.01289 1.05624 X36 -4.31113 -0.00161 0.00000 0.04187 0.04024 -4.27089 Y36 -7.74638 -0.00139 0.00000 -0.03838 -0.03695 -7.78333 Z36 0.60965 -0.00065 0.00000 -0.06140 -0.05639 0.55326 X37 2.09429 0.00002 0.00000 -0.01032 -0.01175 2.08253 Y37 6.56585 0.00006 0.00000 0.00351 0.00374 6.56958 Z37 -1.68606 -0.00002 0.00000 -0.01464 -0.01672 -1.70278 X38 2.38682 0.00002 0.00000 -0.00381 -0.00553 2.38130 Y38 -6.15919 -0.00005 0.00000 0.00163 0.00335 -6.15584 Z38 0.70920 0.00001 0.00000 0.00744 0.01323 0.72243 X39 5.54205 0.00002 0.00000 -0.00947 -0.01153 5.53052 Y39 -1.66036 -0.00003 0.00000 0.00536 0.00765 -1.65270 Z39 1.49460 0.00002 0.00000 0.01607 0.01993 1.51454 X40 -0.78865 0.00084 0.00000 0.01112 0.00845 -0.78020 Y40 5.04884 0.00052 0.00000 -0.00289 0.00020 5.04904 Z40 3.10685 0.00036 0.00000 -0.00093 -0.00285 3.10401 X41 0.32845 0.00001 0.00000 0.01841 0.01514 0.34359 Y41 4.23547 -0.00037 0.00000 -0.01945 -0.01491 4.22056 Z41 5.43406 -0.00045 0.00000 -0.01412 -0.01523 5.41883 X42 2.34976 -0.00072 0.00000 0.01145 0.00826 2.35802 Y42 3.88957 0.00005 0.00000 -0.03759 -0.03314 3.85643 Z42 5.21483 -0.00011 0.00000 -0.03211 -0.03246 5.18237 X43 0.01918 -0.00004 0.00000 0.04280 0.03910 0.05829 Y43 5.66374 0.00000 0.00000 -0.02287 -0.01745 5.64629 Z43 6.88045 -0.00009 0.00000 -0.00585 -0.00791 6.87254 X44 -0.62402 0.00035 0.00000 0.00812 0.00476 -0.61926 Y44 2.49787 0.00056 0.00000 -0.00992 -0.00507 2.49280 Z44 5.98150 -0.00026 0.00000 -0.01316 -0.01346 5.96803 X45 -0.07107 -0.00042 0.00000 0.00467 0.00208 -0.06899 Y45 6.64457 -0.00086 0.00000 0.00048 0.00329 6.64786 Z45 2.60336 0.00040 0.00000 0.01253 0.00982 2.61318 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.056390 0.001800 NO RMS Displacement 0.011503 0.001200 NO Predicted change in Energy=-2.749944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263615 1.316620 0.071353 2 6 0 -1.526453 1.715557 -0.595122 3 1 0 -1.409762 1.559589 -1.670219 4 1 0 -1.642582 2.791633 -0.466944 5 6 0 -2.781441 0.992880 -0.101559 6 1 0 -2.762739 0.956569 0.992058 7 6 0 -2.732785 -1.420598 0.268241 8 1 0 -2.470797 -1.070877 1.273083 9 6 0 -1.604404 -2.349139 -0.213516 10 1 0 -1.763264 -2.576052 -1.273651 11 6 0 -0.229796 -1.717349 -0.048452 12 6 0 0.959168 -2.592162 -0.419119 13 1 0 0.725854 -3.192605 -1.300758 14 6 0 2.020148 -1.568695 -0.798535 15 1 0 2.817369 -1.964620 -1.415689 16 6 0 1.178048 -0.540292 -1.539517 17 1 0 1.058367 -0.936834 -2.551441 18 6 0 1.558619 0.922278 -1.647788 19 1 0 1.070105 1.333441 -2.529813 20 1 0 2.631459 1.047927 -1.776206 21 6 0 1.095561 1.741093 -0.429408 22 1 0 1.810511 1.656671 0.380529 23 8 0 -0.103752 -0.566572 -0.902519 24 1 0 -0.125789 -1.388129 0.992502 25 1 0 -0.278628 0.639871 0.906668 26 8 0 -2.801911 -0.323404 -0.623266 27 6 0 -4.080706 -2.117499 0.321826 28 1 0 -4.083260 -2.929353 1.048344 29 1 0 -4.846557 -1.401833 0.617479 30 1 0 -4.343122 -2.516950 -0.659034 31 6 0 -4.032807 1.725751 -0.551469 32 1 0 -4.917493 1.188477 -0.214217 33 1 0 -4.059592 2.734982 -0.138201 34 1 0 -4.061263 1.795668 -1.640400 35 8 0 -1.549935 -3.531679 0.558937 36 1 0 -2.260055 -4.118758 0.292772 37 17 0 1.102030 3.476474 -0.901074 38 1 0 1.260129 -3.257528 0.382291 39 35 0 2.926626 -0.874573 0.801458 40 8 0 -0.412865 2.671837 1.642570 41 6 0 0.181820 2.233422 2.867524 42 1 0 1.247812 2.040733 2.742392 43 1 0 0.030844 2.987890 3.636793 44 1 0 -0.327698 1.319131 3.158147 45 1 0 -0.036509 3.517894 1.382834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482599 0.000000 3 H 2.098990 1.092600 0.000000 4 H 2.089732 1.089888 1.737818 0.000000 5 C 2.544437 1.529988 2.159481 2.160098 0.000000 6 H 2.687556 2.150257 3.046621 2.598249 1.094379 7 C 3.691603 3.469308 3.793354 4.412702 2.442129 8 H 3.466403 3.485139 4.087564 4.316552 2.499046 9 C 3.913650 4.083314 4.175886 5.147157 3.545002 10 H 4.383022 4.351366 4.169623 5.429308 3.892012 11 C 3.036521 3.710122 3.841975 4.743629 3.722775 12 C 4.124844 4.976518 4.941065 5.979686 5.190909 13 H 4.816103 5.446179 5.223094 6.489673 5.590840 14 C 3.781180 4.837981 4.723375 5.704209 5.486593 15 H 4.740284 5.752028 5.509398 6.588871 6.466871 16 C 2.849810 3.646239 3.335168 4.495341 4.482845 17 H 3.701992 4.188515 3.619439 5.053882 4.946701 18 C 2.536038 3.354857 3.036108 3.890574 4.607812 19 H 2.923210 3.260545 2.634347 3.706808 4.565830 20 H 3.444869 4.373662 4.074861 4.798135 5.666300 21 C 1.509403 2.627370 2.801642 2.932997 3.962128 22 H 2.124434 3.477167 3.819050 3.732318 4.664660 23 O 2.126122 2.706785 2.610668 3.719579 3.200539 24 H 2.860625 3.757030 4.174650 4.679856 3.730772 25 H 1.075158 2.229247 2.960691 2.894350 2.721251 26 O 3.100826 2.405192 2.565123 3.327453 1.416051 27 C 5.140632 4.696522 4.962173 5.537706 3.397323 28 H 5.794177 5.550984 5.889718 6.401772 4.289629 29 H 5.356454 4.712919 5.080860 5.387633 3.242895 30 H 5.645539 5.084469 5.123013 5.959100 3.881821 31 C 3.842149 2.506755 2.856498 2.618478 1.518366 32 H 4.664392 3.452832 3.815998 3.655000 2.147945 33 H 4.057722 2.768537 3.278754 2.439922 2.161003 34 H 4.193056 2.743043 2.662157 2.866873 2.156489 35 O 5.039679 5.372699 5.559658 6.406661 4.735451 36 H 5.794665 5.946912 6.067945 6.979395 5.153269 37 Cl 2.734149 3.178578 3.251942 2.861882 4.678548 38 H 4.831284 5.783766 5.877561 6.763082 5.885097 39 Br 3.938529 5.337520 5.553250 5.993961 6.073290 40 O 2.080291 2.676157 3.633933 2.444709 3.386892 41 C 2.976156 3.895677 4.855748 3.841707 4.374393 42 H 3.153283 4.352158 5.173522 4.383841 5.041917 43 H 3.948698 4.685415 5.681529 4.436161 5.085695 44 H 3.087460 3.959949 4.953968 4.127768 4.093040 45 H 2.572386 3.062787 3.878391 2.555113 4.014196 6 7 8 9 10 6 H 0.000000 7 C 2.485102 0.000000 8 H 2.067545 1.095742 0.000000 9 C 3.704437 1.538675 2.143495 0.000000 10 H 4.314139 2.156959 3.041712 1.095725 0.000000 11 C 3.827309 2.540337 2.680759 1.521825 2.142431 12 C 5.332683 3.933897 4.116130 2.583261 2.853441 13 H 5.885825 4.190937 4.620062 2.706221 2.564485 14 C 5.697296 4.873429 4.970716 3.753494 3.943946 15 H 6.743011 5.825443 5.999415 4.598385 4.623443 16 C 4.917242 4.397447 4.637490 3.573828 3.586966 17 H 5.544566 4.749470 5.205762 3.814558 3.504481 18 C 5.064000 5.251322 5.361003 4.771165 4.838719 19 H 5.218841 5.465876 5.725448 5.106821 4.988994 20 H 6.063745 6.248879 6.310350 5.650185 5.718337 21 C 4.185991 5.013904 4.850213 4.905753 5.246272 22 H 4.666768 5.488509 5.154200 5.297268 5.781360 23 O 3.602720 3.001975 3.254301 2.429861 2.632438 24 H 3.528613 2.705926 2.382948 2.136427 3.037752 25 H 2.505672 3.267416 2.804732 3.456396 4.159339 26 O 2.061344 1.415414 2.065065 2.388623 2.564412 27 C 3.411179 1.518365 2.142922 2.544075 2.850675 28 H 4.104550 2.169950 2.470724 2.841419 3.301342 29 H 3.169332 2.142510 2.486681 3.478433 3.802874 30 H 4.158010 2.157548 3.054473 2.779789 2.652718 31 C 2.141772 3.501641 3.686460 4.755637 4.917100 32 H 2.480292 3.437003 3.647337 4.846781 5.024265 33 H 2.474282 4.381149 4.358963 5.646407 5.896563 34 H 3.052882 3.968896 4.385778 5.025095 4.952498 35 O 4.669353 2.437274 2.722782 1.413525 2.077766 36 H 5.147877 2.739369 3.208583 1.953908 2.253980 37 Cl 4.987014 6.328856 6.178224 6.460285 6.706847 38 H 5.857806 4.396667 4.415287 3.063609 3.513896 39 Br 5.979822 5.710638 5.421544 4.871831 5.403349 40 O 2.981144 4.900902 4.287134 5.484070 6.153720 41 C 3.717277 5.348182 4.527362 5.803728 6.638051 42 H 4.508170 5.826439 5.066462 6.011946 6.819815 43 H 4.350287 6.198352 5.321553 6.781062 7.634706 44 H 3.279149 4.652109 3.722698 5.143374 6.072408 45 H 3.761040 5.735933 5.195635 6.279228 6.868390 11 12 13 14 15 11 C 0.000000 12 C 1.521949 0.000000 13 H 2.158222 1.091904 0.000000 14 C 2.376335 1.522209 2.136471 0.000000 15 H 3.348984 2.199970 2.428084 1.083142 0.000000 16 C 2.364479 2.348057 2.701158 1.521775 2.175182 17 H 2.921219 2.701250 2.600630 2.096890 2.332459 18 C 3.567062 3.770976 4.212623 2.671926 3.157927 19 H 4.141764 4.458441 4.702571 3.510312 3.895049 20 H 4.338048 4.229478 4.673274 2.859414 3.039733 21 C 3.723240 4.335413 5.023675 3.456271 4.203532 22 H 3.966218 4.406451 5.245826 3.440513 4.165803 23 O 1.438612 2.338053 2.782605 2.350747 3.278846 24 H 1.096717 2.149303 3.039815 2.800975 3.846284 25 H 2.543840 3.706197 4.535371 3.615225 4.664967 26 O 2.981488 4.397119 4.597438 4.983344 5.907439 27 C 3.889310 5.116115 5.185716 6.227103 7.115178 28 H 4.185821 5.262435 5.358653 6.520271 7.390591 29 H 4.675200 6.016466 6.159405 7.013171 7.948978 30 H 4.234575 5.308248 5.153915 6.435049 7.221511 31 C 5.154692 6.601644 6.884513 6.895845 7.828833 32 H 5.517772 6.990735 7.226467 7.488276 8.438818 33 H 5.873555 7.324298 7.706383 7.478029 8.426793 34 H 5.436518 6.778592 6.922046 7.000802 7.842566 35 O 2.324540 2.852172 2.958489 4.294360 5.042635 36 H 3.163093 3.633275 3.508953 5.100383 5.774027 37 Cl 5.429228 6.089420 6.691627 5.129053 5.728239 38 H 2.185764 1.084227 1.767009 2.196392 2.707275 39 Br 3.375739 2.882848 3.825700 1.965576 2.473031 40 O 4.707231 5.817450 6.659696 5.464491 6.425270 41 C 4.927568 5.890039 6.863841 5.592453 6.550999 42 H 4.908697 5.616243 6.633802 5.114943 5.982975 43 H 5.982327 6.960546 7.941095 6.662728 7.603924 44 H 4.417247 5.454455 6.430209 5.432059 6.449376 45 H 5.430811 6.447573 7.267302 5.904371 6.784859 16 17 18 19 20 16 C 0.000000 17 H 1.093416 0.000000 18 C 1.515146 2.126767 0.000000 19 H 2.122077 2.270408 1.088884 0.000000 20 H 2.165840 2.648562 1.087779 1.757062 0.000000 21 C 2.538476 3.416972 1.539263 2.139750 2.157157 22 H 2.985504 3.986030 2.171832 3.020392 2.386636 23 O 1.431597 2.050990 2.352781 2.763345 3.294133 24 H 2.971521 3.763698 3.891830 4.609100 4.604620 25 H 3.081966 4.028905 3.159190 3.756264 3.979062 26 O 4.089821 4.358429 4.649257 4.623047 5.721130 27 C 5.797126 6.004973 6.702358 6.824345 7.711991 28 H 6.331350 6.585204 7.344044 7.584971 8.299655 29 H 6.456837 6.717619 7.180474 7.238373 8.225069 30 H 5.930072 5.937513 6.901918 6.901329 7.912092 31 C 5.767513 6.083527 5.754262 5.487027 6.809689 32 H 6.473074 6.759472 6.638223 6.421396 7.710138 33 H 6.334350 6.745330 6.093361 5.830773 7.092205 34 H 5.737357 5.874281 5.687349 5.228350 6.735731 35 O 4.560022 4.817771 5.862634 6.330433 6.626442 36 H 5.289921 5.406119 6.615141 6.984513 7.409603 37 Cl 4.067898 4.711996 2.699995 2.691914 3.000475 38 H 3.329182 3.746080 4.656296 5.439986 5.007654 39 Br 2.940992 3.838776 3.331505 4.406741 3.229162 40 O 4.793168 5.725099 4.215942 4.625936 4.857265 41 C 5.301695 6.339088 4.899257 5.543488 5.382412 42 H 5.000130 6.076715 4.541060 5.322404 4.828858 43 H 6.368543 7.399562 5.876024 6.468717 6.310881 44 H 5.271886 6.293644 5.178099 5.857214 5.760036 45 H 5.146277 6.043334 4.297247 4.615760 4.816465 21 22 23 24 25 21 C 0.000000 22 H 1.083641 0.000000 23 O 2.643388 3.202097 0.000000 24 H 3.647677 3.659860 2.065561 0.000000 25 H 2.210472 2.382269 2.181569 2.035561 0.000000 26 O 4.414750 5.118861 2.723449 3.302419 3.104119 27 C 6.499756 6.996731 4.440783 4.077151 4.732961 28 H 7.128604 7.497608 5.022458 4.247360 5.218683 29 H 6.803140 7.329880 5.049975 4.735661 5.011802 30 H 6.911073 7.507796 4.672849 4.667731 5.379317 31 C 5.129844 5.917580 4.562396 5.229233 4.171229 32 H 6.042227 6.770448 5.169725 5.572746 4.803792 33 H 5.258158 5.990821 5.208946 5.809763 4.447126 34 H 5.297387 6.211376 4.667605 5.705847 4.704439 35 O 5.981438 6.184125 3.608207 2.609785 4.374811 36 H 6.791138 7.066314 4.323932 3.535683 5.191096 37 Cl 1.798349 2.335836 4.219020 5.362604 3.635996 38 H 5.066768 4.944924 3.279047 2.405780 4.222850 39 Br 3.421920 2.798230 3.490214 3.101204 3.546585 40 O 2.726670 2.750765 4.130414 4.121689 2.165284 41 C 3.456453 3.028270 4.704757 4.089738 2.568340 42 H 3.189557 2.458156 4.680827 4.087296 2.768089 43 H 4.384304 3.942412 5.766947 5.115306 3.614215 44 H 3.882560 3.521511 4.482749 3.472758 2.352225 45 H 2.778998 2.807178 4.680836 4.922336 2.927178 26 27 28 29 30 26 O 0.000000 27 C 2.397351 0.000000 28 H 3.350687 1.089468 0.000000 29 H 2.623553 1.089090 1.761132 0.000000 30 H 2.681092 1.091105 1.775597 1.768168 0.000000 31 C 2.391505 3.941511 4.922594 3.436627 4.255394 32 H 2.632260 3.452106 4.387087 2.721481 3.775971 33 H 3.342272 4.874285 5.787326 4.278272 5.285305 34 H 2.666645 4.377624 5.436511 3.992332 4.431839 35 O 3.641164 2.908768 2.649538 3.925225 3.211702 36 H 3.941757 2.705670 2.304267 3.765250 2.794797 37 Cl 5.454998 7.723261 8.468889 7.841528 8.101197 38 H 5.110811 5.461486 5.394731 6.386746 5.747107 39 Br 5.928723 7.132854 7.309006 7.793216 7.594713 40 O 4.451182 6.175368 6.722963 6.107636 6.904188 41 C 5.256008 6.601531 6.939349 6.600178 7.448338 42 H 5.772092 7.179355 7.482772 7.314906 7.975006 43 H 6.094036 7.345669 7.657656 7.223224 8.239477 44 H 4.808195 5.825823 6.050218 5.854803 6.738696 45 H 5.140764 7.017045 7.619388 6.922864 7.689960 31 32 33 34 35 31 C 0.000000 32 H 1.088609 0.000000 33 H 1.090897 1.770155 0.000000 34 H 1.091545 1.770821 1.771698 0.000000 35 O 5.919310 5.849624 6.786415 6.286850 0.000000 36 H 6.165523 5.956993 7.099143 6.477804 0.959050 37 Cl 5.436341 6.476215 5.270116 5.480082 7.634053 38 H 7.329402 7.634513 8.029976 7.612048 2.828926 39 Br 7.551543 8.174226 7.919538 7.869145 5.211393 40 O 4.337380 5.093102 4.058787 4.985616 6.399282 41 C 5.450717 6.049134 5.222597 6.206186 6.447087 42 H 6.231666 6.890491 6.078514 6.888773 6.606560 43 H 5.970577 6.523359 5.571913 6.783472 7.380843 44 H 5.258747 5.697028 5.176638 6.098577 5.637386 45 H 4.787870 5.639216 4.371693 5.320211 7.257117 36 37 38 39 40 36 H 0.000000 37 Cl 8.391450 0.000000 38 H 3.625111 6.857025 0.000000 39 Br 6.138824 5.015912 2.937922 0.000000 40 O 7.165630 3.067975 6.288448 4.943348 0.000000 41 C 7.276145 4.073610 6.122880 4.632733 1.430514 42 H 7.499674 3.918858 5.800154 3.883896 2.089437 43 H 8.181391 4.688112 7.148998 5.598509 2.067291 44 H 6.443216 4.814097 5.583223 4.577876 2.033234 45 H 8.028129 2.552298 6.970559 5.330285 0.961727 41 42 43 44 45 41 C 0.000000 42 H 1.090471 0.000000 43 H 1.088022 1.782715 0.000000 44 H 1.086277 1.782076 1.772685 0.000000 45 H 1.975307 2.383250 2.316413 2.840966 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015341 1.311461 0.075978 2 6 0 -1.176739 1.949910 -0.531830 3 1 0 -1.134699 1.793724 -1.612392 4 1 0 -1.084770 3.026405 -0.388458 5 6 0 -2.523565 1.464812 0.008172 6 1 0 -2.467831 1.406596 1.099580 7 6 0 -2.911210 -0.921664 0.352350 8 1 0 -2.548219 -0.644355 1.348337 9 6 0 -1.996290 -2.035361 -0.186279 10 1 0 -2.237368 -2.210245 -1.240750 11 6 0 -0.522413 -1.673284 -0.074296 12 6 0 0.466485 -2.747406 -0.504028 13 1 0 0.089832 -3.278504 -1.380568 14 6 0 1.683604 -1.932715 -0.918779 15 1 0 2.367371 -2.459211 -1.573348 16 6 0 1.018971 -0.752853 -1.613032 17 1 0 0.786647 -1.102507 -2.622649 18 6 0 1.661074 0.615055 -1.723485 19 1 0 1.222657 1.125228 -2.579744 20 1 0 2.732443 0.541155 -1.896611 21 6 0 1.408505 1.484350 -0.478549 22 1 0 2.127251 1.254298 0.299113 23 8 0 -0.218442 -0.551330 -0.921896 24 1 0 -0.316865 -1.387356 0.964348 25 1 0 -0.091950 0.634860 0.904631 26 8 0 -2.810328 0.184610 -0.524792 27 6 0 -4.362212 -1.356482 0.457035 28 1 0 -4.486875 -2.166230 1.175164 29 1 0 -4.968504 -0.516105 0.792139 30 1 0 -4.733935 -1.682983 -0.515451 31 6 0 -3.633331 2.425405 -0.380565 32 1 0 -4.588381 2.056286 -0.010835 33 1 0 -3.454624 3.414643 0.043143 34 1 0 -3.692178 2.518369 -1.466550 35 8 0 -2.132291 -3.220676 0.571734 36 1 0 -2.949640 -3.660678 0.330662 37 17 0 1.719622 3.196191 -0.933372 38 1 0 0.670112 -3.471012 0.277303 39 35 0 2.767521 -1.447335 0.647433 40 8 0 0.185140 2.643186 1.665093 41 6 0 0.736535 2.080510 2.859132 42 1 0 1.741915 1.695096 2.686526 43 1 0 0.760170 2.836368 3.641382 44 1 0 0.077522 1.272036 3.162560 45 1 0 0.701955 3.408862 1.397583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778213 0.2291027 0.1556008 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.7043729246 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.6575950711 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.36D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000996 -0.000400 0.000610 Ang= -0.14 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23318832. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2769 1894. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2074 1395. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72700770 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050381 0.000008408 -0.000004548 2 6 0.000030229 -0.000007327 0.000009420 3 1 0.000002351 0.000008959 0.000015611 4 1 0.000010703 0.000007528 0.000009125 5 6 0.000037919 0.000188366 -0.000073463 6 1 0.000024465 -0.000010393 -0.000014812 7 6 0.000214721 -0.000070839 -0.000072252 8 1 0.000089045 0.000078629 0.000297405 9 6 -0.000053845 -0.000007754 -0.000014204 10 1 0.000015509 -0.000005123 -0.000020477 11 6 0.000100597 0.000014290 -0.000019474 12 6 -0.000019657 0.000018063 0.000020849 13 1 -0.000010034 0.000008485 0.000025566 14 6 0.000035099 0.000041365 -0.000068009 15 1 -0.000131418 0.000069146 0.000090353 16 6 0.000000272 -0.000012297 0.000016583 17 1 0.000001189 0.000038020 0.000097906 18 6 -0.000037023 0.000074810 0.000011429 19 1 0.000014918 -0.000019523 0.000032445 20 1 0.000068505 0.000027935 -0.000012266 21 6 0.000104549 0.000035726 0.000022140 22 1 -0.000084288 -0.000017043 -0.000208720 23 8 0.000049278 -0.000059090 -0.000005165 24 1 0.000020715 0.000006656 -0.000015069 25 1 -0.000020509 -0.000010991 0.000027290 26 8 0.000014407 0.000263918 -0.000165487 27 6 -0.000151453 -0.000197968 0.000140797 28 1 -0.000002557 0.000010978 0.000051041 29 1 -0.000084475 -0.000004720 0.000048321 30 1 -0.000039230 -0.000024195 -0.000229113 31 6 0.000057957 0.000408664 -0.000144296 32 1 -0.000106503 0.000037321 -0.000097259 33 1 0.000109297 -0.000525997 -0.000215938 34 1 -0.000030586 -0.000104138 0.000442711 35 8 -0.001550552 -0.001426459 -0.000628481 36 1 0.001593512 0.001397283 0.000648941 37 17 0.000028023 -0.000209343 0.000066828 38 1 -0.000012848 -0.000001467 -0.000030309 39 35 -0.000054284 -0.000024843 -0.000126027 40 8 -0.000442313 -0.000382599 0.000288095 41 6 0.000206601 0.000158418 0.000001427 42 1 -0.000042167 0.000017334 0.000105520 43 1 0.000034248 0.000055746 -0.000074302 44 1 -0.000112042 -0.000374568 0.000070364 45 1 0.000172051 0.000520626 -0.000300499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593512 RMS 0.000301128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00002 0.00055 0.00087 0.00102 Eigenvalues --- 0.00158 0.00178 0.00190 0.00240 0.00261 Eigenvalues --- 0.00314 0.00373 0.00413 0.00480 0.00533 Eigenvalues --- 0.00642 0.00757 0.00904 0.00959 0.01211 Eigenvalues --- 0.01243 0.01512 0.01725 0.01849 0.02121 Eigenvalues --- 0.02338 0.02422 0.02532 0.02624 0.03118 Eigenvalues --- 0.03188 0.03263 0.03973 0.04060 0.04211 Eigenvalues --- 0.04586 0.04885 0.04906 0.04988 0.05102 Eigenvalues --- 0.05350 0.05561 0.05603 0.05746 0.05905 Eigenvalues --- 0.06123 0.06150 0.06297 0.06417 0.06481 Eigenvalues --- 0.06797 0.07059 0.07368 0.07932 0.08251 Eigenvalues --- 0.09063 0.09279 0.09589 0.09890 0.10082 Eigenvalues --- 0.10524 0.10787 0.11242 0.11329 0.11769 Eigenvalues --- 0.12757 0.13042 0.13404 0.13436 0.14078 Eigenvalues --- 0.14818 0.14889 0.15833 0.16223 0.17484 Eigenvalues --- 0.18131 0.18514 0.19115 0.19189 0.19548 Eigenvalues --- 0.20950 0.23604 0.24124 0.25388 0.27652 Eigenvalues --- 0.29741 0.30863 0.32347 0.34529 0.35560 Eigenvalues --- 0.38164 0.40592 0.44408 0.49060 0.49756 Eigenvalues --- 0.51491 0.53021 0.57163 0.58524 0.61174 Eigenvalues --- 0.63564 0.65943 0.67472 0.68395 0.72850 Eigenvalues --- 0.73204 0.73532 0.75703 0.76710 0.78905 Eigenvalues --- 0.80994 0.81013 0.81988 0.83596 0.84007 Eigenvalues --- 0.84181 0.84883 0.85350 0.86211 0.87360 Eigenvalues --- 0.87800 0.89076 0.91068 0.92020 0.93011 Eigenvalues --- 0.95581 0.98905 1.17981 1.20151 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54413 0.45288 -0.26675 -0.21379 -0.21113 Z43 Z45 X4 Z23 Z3 1 -0.19657 -0.16147 -0.15039 -0.13608 0.13202 RFO step: Lambda0=2.748734506D-08 Lambda=-4.43333797D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 TrRot= -0.002222 0.001681 0.002456 -0.670586 -0.000669 0.670867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49816 -0.00005 0.00000 0.00031 -0.00268 -0.50084 Y1 2.48805 0.00001 0.00000 0.00287 0.00447 2.49252 Z1 0.13484 0.00000 0.00000 0.00268 0.00384 0.13868 X2 -2.88458 0.00003 0.00000 -0.00508 -0.00763 -2.89221 Y2 3.24193 -0.00001 0.00000 0.00132 0.00173 3.24366 Z2 -1.12462 0.00001 0.00000 0.01261 0.01221 -1.11241 X3 -2.66406 0.00000 0.00000 -0.01066 -0.01206 -2.67612 Y3 2.94720 0.00001 0.00000 0.00737 0.00699 2.95419 Z3 -3.15626 0.00002 0.00000 0.01107 0.01089 -3.14536 X4 -3.10403 0.00001 0.00000 -0.00909 -0.01233 -3.11636 Y4 5.27542 0.00001 0.00000 0.00030 0.00075 5.27617 Z4 -0.88240 0.00001 0.00000 0.01831 0.01694 -0.86546 X5 -5.25616 0.00004 0.00000 0.00054 -0.00212 -5.25828 Y5 1.87627 0.00019 0.00000 -0.00590 -0.00577 1.87050 Z5 -0.19192 -0.00007 0.00000 0.01566 0.01459 -0.17733 X6 -5.22082 0.00002 0.00000 0.00805 0.00434 -5.21648 Y6 1.80765 -0.00001 0.00000 -0.01723 -0.01623 1.79142 Z6 1.87472 -0.00001 0.00000 0.01417 0.01315 1.88787 X7 -5.16421 0.00021 0.00000 -0.01642 -0.01815 -5.18236 Y7 -2.68454 -0.00007 0.00000 -0.01466 -0.01423 -2.69877 Z7 0.50690 -0.00007 0.00000 -0.01357 -0.01271 0.49419 X8 -4.66913 0.00009 0.00000 -0.04113 -0.04403 -4.71316 Y8 -2.02366 0.00008 0.00000 -0.03229 -0.03093 -2.05459 Z8 2.40578 0.00030 0.00000 0.00169 0.00253 2.40831 X9 -3.03188 -0.00005 0.00000 -0.00346 -0.00422 -3.03610 Y9 -4.43923 -0.00001 0.00000 -0.00282 -0.00216 -4.44139 Z9 -0.40349 -0.00001 0.00000 -0.00714 -0.00442 -0.40791 X10 -3.33209 0.00002 0.00000 0.00996 0.01037 -3.32171 Y10 -4.86803 -0.00001 0.00000 0.00438 0.00412 -4.86391 Z10 -2.40685 -0.00002 0.00000 -0.01092 -0.00819 -2.41504 X11 -0.43425 0.00010 0.00000 -0.00902 -0.01029 -0.44455 Y11 -3.24532 0.00001 0.00000 0.00450 0.00602 -3.23930 Z11 -0.09156 -0.00002 0.00000 0.00964 0.01321 -0.07835 X12 1.81257 -0.00002 0.00000 -0.00333 -0.00378 1.80879 Y12 -4.89848 0.00002 0.00000 0.00582 0.00769 -4.89079 Z12 -0.79202 0.00002 0.00000 0.02549 0.03093 -0.76109 X13 1.37167 -0.00001 0.00000 0.00433 0.00508 1.37674 Y13 -6.03315 0.00001 0.00000 -0.00207 -0.00101 -6.03416 Z13 -2.45808 0.00003 0.00000 0.02915 0.03484 -2.42324 X14 3.81753 0.00004 0.00000 -0.00408 -0.00470 3.81283 Y14 -2.96440 0.00004 0.00000 0.00594 0.00807 -2.95633 Z14 -1.50901 -0.00007 0.00000 0.02442 0.03011 -1.47891 X15 5.32406 -0.00013 0.00000 -0.00010 0.00010 5.32416 Y15 -3.71259 0.00007 0.00000 0.00372 0.00580 -3.70680 Z15 -2.67526 0.00009 0.00000 0.03261 0.03939 -2.63587 X16 2.22619 0.00000 0.00000 -0.00207 -0.00249 2.22370 Y16 -1.02100 -0.00001 0.00000 -0.00265 -0.00155 -1.02255 Z16 -2.90927 0.00002 0.00000 0.01148 0.01553 -2.89374 X17 2.00002 0.00000 0.00000 0.00236 0.00316 2.00318 Y17 -1.77036 0.00004 0.00000 -0.01321 -0.01297 -1.78333 Z17 -4.82153 0.00010 0.00000 0.01554 0.01979 -4.80174 X18 2.94536 -0.00004 0.00000 -0.00565 -0.00673 2.93863 Y18 1.74285 0.00007 0.00000 -0.00315 -0.00194 1.74092 Z18 -3.11387 0.00001 0.00000 -0.00274 0.00053 -3.11334 X19 2.02221 0.00001 0.00000 -0.01001 -0.01042 2.01178 Y19 2.51984 -0.00002 0.00000 -0.01292 -0.01266 2.50717 Z19 -4.78065 0.00003 0.00000 -0.00466 -0.00219 -4.78284 X20 4.97274 0.00007 0.00000 -0.00628 -0.00730 4.96544 Y20 1.98029 0.00003 0.00000 -0.00072 0.00096 1.98125 Z20 -3.35654 -0.00001 0.00000 -0.00730 -0.00306 -3.35961 X21 2.07031 0.00010 0.00000 -0.00430 -0.00701 2.06330 Y21 3.29019 0.00004 0.00000 0.00470 0.00662 3.29681 Z21 -0.81146 0.00002 0.00000 -0.00848 -0.00632 -0.81778 X22 3.42137 -0.00008 0.00000 0.00049 -0.00298 3.41838 Y22 3.13066 -0.00002 0.00000 0.01312 0.01606 3.14671 Z22 0.71910 -0.00021 0.00000 -0.01327 -0.01032 0.70877 X23 -0.19606 0.00005 0.00000 -0.00376 -0.00479 -0.20085 Y23 -1.07067 -0.00006 0.00000 0.00177 0.00268 -1.06798 Z23 -1.70551 -0.00001 0.00000 0.00702 0.00981 -1.69570 X24 -0.23771 0.00002 0.00000 -0.02216 -0.02464 -0.26235 Y24 -2.62318 0.00001 0.00000 0.00883 0.01122 -2.61197 Z24 1.87556 -0.00002 0.00000 0.00918 0.01258 1.88814 X25 -0.52653 -0.00002 0.00000 0.00744 0.00398 -0.52255 Y25 1.20918 -0.00001 0.00000 0.00488 0.00713 1.21631 Z25 1.71335 0.00003 0.00000 0.00441 0.00609 1.71944 X26 -5.29484 0.00001 0.00000 0.00082 -0.00061 -5.29545 Y26 -0.61115 0.00026 0.00000 0.00033 0.00004 -0.61111 Z26 -1.17780 -0.00017 0.00000 0.00187 0.00181 -1.17599 X27 -7.71142 -0.00015 0.00000 -0.01872 -0.02009 -7.73151 Y27 -4.00149 -0.00020 0.00000 -0.02343 -0.02370 -4.02519 Z27 0.60816 0.00014 0.00000 -0.06454 -0.06446 0.54371 X28 -7.71624 0.00000 0.00000 -0.03780 -0.03945 -7.75569 Y28 -5.53568 0.00001 0.00000 -0.04786 -0.04756 -5.58324 Z28 1.98108 0.00005 0.00000 -0.08760 -0.08688 1.89420 X29 -9.15866 -0.00008 0.00000 -0.02835 -0.03040 -9.18906 Y29 -2.64908 0.00000 0.00000 -0.03533 -0.03576 -2.68484 Z29 1.16687 0.00005 0.00000 -0.05954 -0.06078 1.10609 X30 -8.20731 -0.00004 0.00000 0.00767 0.00748 -8.19983 Y30 -4.75635 -0.00002 0.00000 0.00701 0.00584 -4.75051 Z30 -1.24539 -0.00023 0.00000 -0.08851 -0.08837 -1.33377 X31 -7.62090 0.00006 0.00000 -0.00225 -0.00485 -7.62575 Y31 3.26120 0.00041 0.00000 -0.00598 -0.00686 3.25433 Z31 -1.04212 -0.00014 0.00000 0.02992 0.02703 -1.01510 X32 -9.29271 -0.00011 0.00000 -0.00053 -0.00318 -9.29589 Y32 2.24590 0.00004 0.00000 -0.00713 -0.00821 2.23768 Z32 -0.40481 -0.00010 0.00000 0.03188 0.02854 -0.37628 X33 -7.67152 0.00011 0.00000 0.00194 -0.00160 -7.67312 Y33 5.16837 -0.00053 0.00000 -0.00928 -0.00985 5.15852 Z33 -0.26116 -0.00022 0.00000 0.03159 0.02788 -0.23328 X34 -7.67467 -0.00003 0.00000 -0.00876 -0.01033 -7.68500 Y34 3.39332 -0.00010 0.00000 -0.00360 -0.00535 3.38797 Z34 -3.09991 0.00044 0.00000 0.03316 0.03018 -3.06973 X35 -2.92895 -0.00155 0.00000 -0.00192 -0.00281 -2.93176 Y35 -6.67391 -0.00143 0.00000 -0.00917 -0.00787 -6.68178 Z35 1.05624 -0.00063 0.00000 -0.01744 -0.01374 1.04250 X36 -4.27089 0.00159 0.00000 -0.01719 -0.01753 -4.28841 Y36 -7.78333 0.00140 0.00000 0.00866 0.00937 -7.77396 Z36 0.55326 0.00065 0.00000 0.00295 0.00639 0.55965 X37 2.08253 0.00003 0.00000 -0.01254 -0.01570 2.06683 Y37 6.56958 -0.00021 0.00000 -0.00051 0.00103 6.57062 Z37 -1.70278 0.00007 0.00000 -0.02047 -0.01966 -1.72244 X38 2.38130 -0.00001 0.00000 -0.00732 -0.00822 2.37308 Y38 -6.15584 0.00000 0.00000 0.01275 0.01541 -6.14042 Z38 0.72243 -0.00003 0.00000 0.03266 0.03892 0.76134 X39 5.53052 -0.00005 0.00000 -0.01682 -0.01939 5.51113 Y39 -1.65270 -0.00002 0.00000 0.01887 0.02274 -1.62996 Z39 1.51454 -0.00013 0.00000 0.02436 0.03039 1.54493 X40 -0.78020 -0.00044 0.00000 0.01337 0.00810 -0.77210 Y40 5.04904 -0.00038 0.00000 0.00264 0.00540 5.05444 Z40 3.10401 0.00029 0.00000 0.00511 0.00507 3.10908 X41 0.34359 0.00021 0.00000 0.07822 0.07198 0.41557 Y41 4.22056 0.00016 0.00000 0.01445 0.01849 4.23905 Z41 5.41883 0.00000 0.00000 -0.01886 -0.01794 5.40089 X42 2.35802 -0.00004 0.00000 0.07859 0.07259 2.43062 Y42 3.85643 0.00002 0.00000 0.03523 0.03972 3.89615 Z42 5.18237 0.00011 0.00000 -0.06474 -0.06262 5.11974 X43 0.05829 0.00003 0.00000 0.09866 0.09126 0.14954 Y43 5.64629 0.00006 0.00000 0.01179 0.01636 5.66266 Z43 6.87254 -0.00007 0.00000 -0.01240 -0.01221 6.86033 X44 -0.61926 -0.00011 0.00000 0.10766 0.10161 -0.51765 Y44 2.49280 -0.00037 0.00000 0.00298 0.00700 2.49980 Z44 5.96803 0.00007 0.00000 0.00490 0.00605 5.97408 X45 -0.06899 0.00017 0.00000 -0.01209 -0.01754 -0.08653 Y45 6.64786 0.00052 0.00000 0.01014 0.01288 6.66074 Z45 2.61318 -0.00030 0.00000 -0.01498 -0.01533 2.59784 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.101608 0.001800 NO RMS Displacement 0.025677 0.001200 NO Predicted change in Energy=-1.943737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265035 1.318984 0.073386 2 6 0 -1.530490 1.716472 -0.588663 3 1 0 -1.416144 1.563290 -1.664454 4 1 0 -1.649108 2.792030 -0.457980 5 6 0 -2.782561 0.989827 -0.093838 6 1 0 -2.760441 0.947980 0.999017 7 6 0 -2.742388 -1.428129 0.261517 8 1 0 -2.494099 -1.087242 1.274424 9 6 0 -1.606636 -2.350280 -0.215857 10 1 0 -1.757775 -2.573871 -1.277983 11 6 0 -0.235243 -1.714162 -0.041459 12 6 0 0.957169 -2.588095 -0.402753 13 1 0 0.728541 -3.193140 -1.282322 14 6 0 2.017662 -1.564424 -0.782603 15 1 0 2.817424 -1.961553 -1.394842 16 6 0 1.176733 -0.541110 -1.531301 17 1 0 1.060039 -0.943696 -2.540969 18 6 0 1.555057 0.921254 -1.647507 19 1 0 1.064589 1.326740 -2.530972 20 1 0 2.627596 1.048433 -1.777827 21 6 0 1.091851 1.744598 -0.432750 22 1 0 1.808931 1.665167 0.375065 23 8 0 -0.106286 -0.565151 -0.897325 24 1 0 -0.138827 -1.382192 0.999161 25 1 0 -0.276521 0.643645 0.909889 26 8 0 -2.802233 -0.323386 -0.622307 27 6 0 -4.091338 -2.130038 0.287716 28 1 0 -4.104136 -2.954523 1.002368 29 1 0 -4.862643 -1.420758 0.585316 30 1 0 -4.339165 -2.513860 -0.705798 31 6 0 -4.035375 1.722120 -0.537166 32 1 0 -4.919175 1.184131 -0.199117 33 1 0 -4.060440 2.729772 -0.123447 34 1 0 -4.066728 1.792837 -1.624430 35 8 0 -1.551422 -3.535846 0.551668 36 1 0 -2.269330 -4.113802 0.296153 37 17 0 1.093719 3.477021 -0.911478 38 1 0 1.255779 -3.249371 0.402885 39 35 0 2.916363 -0.862540 0.817540 40 8 0 -0.408577 2.674694 1.645252 41 6 0 0.219910 2.243208 2.858028 42 1 0 1.286226 2.061754 2.709252 43 1 0 0.079135 2.996549 3.630330 44 1 0 -0.273930 1.322838 3.161348 45 1 0 -0.045789 3.524710 1.374720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482459 0.000000 3 H 2.098768 1.092642 0.000000 4 H 2.089946 1.089941 1.737715 0.000000 5 C 2.544454 1.529885 2.159350 2.159919 0.000000 6 H 2.687283 2.150369 3.046280 2.599696 1.093880 7 C 3.703957 3.475632 3.796956 4.418447 2.444259 8 H 3.493013 3.501492 4.101745 4.331741 2.503911 9 C 3.917532 4.084515 4.177411 5.148182 3.543164 10 H 4.382783 4.351306 4.169194 5.429282 3.892599 11 C 3.035465 3.707607 3.843219 4.741125 3.715256 12 C 4.121378 4.975170 4.945554 5.978417 5.184838 13 H 4.815018 5.448732 5.231570 6.492689 5.589056 14 C 3.775905 4.836453 4.727714 5.703444 5.480943 15 H 4.734888 5.751708 5.515461 6.589701 6.462436 16 C 2.848450 3.648877 3.342041 4.499691 4.481750 17 H 3.702755 4.195097 3.631080 5.063000 4.948994 18 C 2.536217 3.357696 3.039824 3.896338 4.607984 19 H 2.924148 3.264796 2.638341 3.715982 4.566585 20 H 3.444924 4.376079 4.077961 4.803365 5.666485 21 C 1.509456 2.627122 2.800001 2.934383 3.961768 22 H 2.124191 3.476081 3.817215 3.731195 4.664521 23 O 2.125429 2.707293 2.614284 3.720751 3.197812 24 H 2.858206 3.749618 4.171601 4.672081 3.716242 25 H 1.075152 2.229138 2.961711 2.893202 2.721681 26 O 3.101410 2.404056 2.562589 3.326036 1.415696 27 C 5.155802 4.703364 4.960677 5.545026 3.404709 28 H 5.819327 5.565360 5.894733 6.417371 4.301875 29 H 5.376454 4.724794 5.083735 5.400264 3.255597 30 H 5.647686 5.079181 5.107468 5.954014 3.882439 31 C 3.840672 2.505421 2.855937 2.616343 1.517345 32 H 4.664061 3.452292 3.816046 3.653175 2.148012 33 H 4.053907 2.764751 3.275314 2.435222 2.158994 34 H 4.190464 2.740647 2.660806 2.864241 2.153281 35 O 5.045089 5.374723 5.561537 6.408662 4.734354 36 H 5.794997 5.943137 6.066406 6.974518 5.144174 37 Cl 2.733733 3.176510 3.244804 2.863211 4.677629 38 H 4.826107 5.779798 5.880032 6.758549 5.875860 39 Br 3.928625 5.329466 5.551176 5.985512 6.061321 40 O 2.080701 2.677173 3.633808 2.444641 3.391019 41 C 2.973818 3.901414 4.857140 3.845822 4.393098 42 H 3.147365 4.350788 5.165325 4.379595 5.055826 43 H 3.947724 4.693548 5.685493 4.443302 5.107413 44 H 3.087977 3.974478 4.964961 4.141157 4.123150 45 H 2.570363 3.054330 3.868025 2.542881 4.009017 6 7 8 9 10 6 H 0.000000 7 C 2.487997 0.000000 8 H 2.070970 1.097193 0.000000 9 C 3.699420 1.538890 2.145645 0.000000 10 H 4.312018 2.156906 3.044177 1.095877 0.000000 11 C 3.813950 2.541531 2.688308 1.521768 2.141540 12 C 5.318780 3.933637 4.120283 2.581585 2.852569 13 H 5.875916 4.188800 4.621381 2.702001 2.562280 14 C 5.684771 4.875124 4.981470 3.751574 3.939329 15 H 6.731160 5.825767 6.008466 4.594934 4.617470 16 C 4.911338 4.400057 4.652457 3.570803 3.578774 17 H 5.541301 4.748373 5.216294 3.807333 3.491802 18 C 5.062443 5.256614 5.382136 4.769576 4.829834 19 H 5.218730 5.466293 5.742177 5.100557 4.974986 20 H 6.062334 6.255318 6.333174 5.649754 5.709852 21 C 4.186252 5.024896 4.877785 4.908859 5.242514 22 H 4.667209 5.504169 5.186586 5.304631 5.781298 23 O 3.595862 3.006106 3.269667 2.429431 2.628169 24 H 3.507501 2.706428 2.389575 2.137270 3.037511 25 H 2.504081 3.285290 2.836636 3.464115 4.163328 26 O 2.060779 1.416045 2.067852 2.388087 2.566220 27 C 3.428037 1.520866 2.147601 2.544767 2.844981 28 H 4.127355 2.175569 2.480518 2.843710 3.293980 29 H 3.193950 2.144850 2.489197 3.479579 3.800231 30 H 4.169304 2.159677 3.059540 2.780920 2.644725 31 C 2.141170 3.497681 3.681020 4.752521 4.918517 32 H 2.480206 3.431397 3.634756 4.844095 5.028019 33 H 2.474813 4.378766 4.356267 5.642395 5.896087 34 H 3.050024 3.960466 4.378513 5.020115 4.951710 35 O 4.665463 2.438250 2.721521 1.413404 2.077402 36 H 5.133892 2.727237 3.188667 1.952262 2.260747 37 Cl 4.990049 6.336570 6.203475 6.460128 6.699152 38 H 5.839791 4.395708 4.415423 3.063434 3.516124 39 Br 5.961294 5.714063 5.434366 4.872248 5.400688 40 O 2.988382 4.918795 4.317300 5.490850 6.157359 41 C 3.743799 5.384774 4.578815 5.821097 6.649968 42 H 4.532208 5.865187 5.125014 6.032492 6.830300 43 H 4.379913 6.235998 5.371143 6.798791 7.648225 44 H 3.316464 4.697885 3.781285 5.164631 6.090467 45 H 3.761652 5.748172 5.222488 6.283446 6.867344 11 12 13 14 15 11 C 0.000000 12 C 1.521887 0.000000 13 H 2.157776 1.091784 0.000000 14 C 2.376405 1.522116 2.136416 0.000000 15 H 3.348376 2.199396 2.427529 1.082666 0.000000 16 C 2.364183 2.347760 2.701135 1.521474 2.174430 17 H 2.918720 2.699370 2.598861 2.096234 2.331961 18 C 3.567910 3.771261 4.212449 2.672200 3.157211 19 H 4.139363 4.457217 4.701209 3.510551 3.895650 20 H 4.340824 4.231488 4.673637 2.861732 3.040186 21 C 3.725226 4.334890 5.023447 3.453860 4.199854 22 H 3.971399 4.406897 5.245696 3.437153 4.159655 23 O 1.438528 2.338341 2.784149 2.350077 3.278039 24 H 1.096535 2.149599 3.039248 2.803273 3.847899 25 H 2.542836 3.699887 4.531761 3.606019 4.655248 26 O 2.976757 4.394340 4.597551 4.979685 5.904316 27 C 3.892400 5.116053 5.179425 6.227792 7.112692 28 H 4.194806 5.265496 5.350842 6.526478 7.391927 29 H 4.678863 6.017405 6.155546 7.016441 7.949648 30 H 4.233560 5.305516 5.145429 6.427797 7.210865 31 C 5.147306 6.597084 6.885487 6.892088 7.827254 32 H 5.510370 6.985884 7.227069 7.484298 8.436826 33 H 5.864077 7.316701 7.704428 7.471139 8.421993 34 H 5.430020 6.776769 6.926154 6.999977 7.844724 35 O 2.324362 2.846433 2.946048 4.290122 5.035287 36 H 3.163821 3.636832 3.510902 5.103073 5.776392 37 Cl 5.428762 6.087946 6.690436 5.127031 5.725634 38 H 2.185739 1.084208 1.766654 2.196565 2.707218 39 Br 3.375761 2.881857 3.824616 1.964882 2.472297 40 O 4.705007 5.810038 6.655464 5.454469 6.414361 41 C 4.926963 5.875180 6.852378 5.566342 6.520275 42 H 4.913127 5.604815 6.622506 5.086965 5.947701 43 H 5.980942 6.944419 7.928943 6.635837 7.571879 44 H 4.413937 5.432662 6.414453 5.398372 6.411127 45 H 5.430215 6.444511 7.265602 5.900098 6.779937 16 17 18 19 20 16 C 0.000000 17 H 1.093217 0.000000 18 C 1.514972 2.126349 0.000000 19 H 2.121504 2.270463 1.088802 0.000000 20 H 2.166200 2.647301 1.087887 1.757178 0.000000 21 C 2.537416 3.416508 1.538860 2.139600 2.156940 22 H 2.983550 3.983751 2.169944 3.018880 2.384432 23 O 1.431308 2.050653 2.352070 2.760254 3.294396 24 H 2.973442 3.763254 3.896147 4.609595 4.612234 25 H 3.078149 4.026719 3.157850 3.755625 3.977633 26 O 4.087279 4.356971 4.646089 4.617167 5.718405 27 C 5.795351 5.995461 6.703525 6.817471 7.714482 28 H 6.334952 6.577793 7.353227 7.584815 8.310797 29 H 6.459714 6.714120 7.187307 7.238236 8.233166 30 H 5.915938 5.914783 6.886847 6.876192 7.897780 31 C 5.768586 6.089749 5.755621 5.490102 6.810894 32 H 6.473891 6.764829 6.639474 6.423653 7.711322 33 H 6.333143 6.749673 6.093217 5.833575 7.091804 34 H 5.740197 5.883230 5.688994 5.231584 6.737332 35 O 4.555221 4.806597 5.861085 6.323838 6.626187 36 H 5.289525 5.402178 6.614797 6.979050 7.411474 37 Cl 4.066503 4.711594 2.699355 2.692085 3.000230 38 H 3.328965 3.744427 4.657015 5.439197 5.010839 39 Br 2.940524 3.838243 3.333396 4.408463 3.235913 40 O 4.790103 5.724861 4.215764 4.629044 4.855979 41 C 5.285277 6.325453 4.881601 5.531250 5.358693 42 H 4.976865 6.053819 4.511581 5.296161 4.791656 43 H 6.353125 7.387330 5.860099 6.459182 6.287923 44 H 5.253540 6.279576 5.160576 5.847577 5.734946 45 H 5.144941 6.043355 4.298203 4.617190 4.818453 21 22 23 24 25 21 C 0.000000 22 H 1.083088 0.000000 23 O 2.643161 3.203335 0.000000 24 H 3.652637 3.670104 2.065254 0.000000 25 H 2.210705 2.382993 2.180869 2.032472 0.000000 26 O 4.413205 5.119759 2.720702 3.293017 3.108375 27 C 6.511323 7.016010 4.442279 4.085067 4.757441 28 H 7.151194 7.529901 5.029984 4.265666 5.254141 29 H 6.819965 7.353709 5.055019 4.742066 5.039803 30 H 6.906876 7.512098 4.663841 4.672300 5.393083 31 C 5.128338 5.915347 4.560599 5.213458 4.169660 32 H 6.041617 6.769675 5.168306 5.556402 4.803775 33 H 5.254743 5.985934 5.204876 5.792024 4.442719 34 H 5.294654 6.207870 4.666250 5.691436 4.702030 35 O 5.986573 6.194651 3.607357 2.614172 4.384271 36 H 6.793356 7.073537 4.323895 3.534820 5.194348 37 Cl 1.797352 2.334424 4.216559 5.364855 3.636338 38 H 5.066052 4.945649 3.278842 2.405583 4.214329 39 Br 3.418952 2.794904 3.487923 3.104386 3.531519 40 O 2.726619 2.747701 4.129488 4.116859 2.164107 41 C 3.440656 3.004034 4.700634 4.089940 2.569104 42 H 3.163945 2.424650 4.674090 4.100726 2.773251 43 H 4.370537 3.919377 5.763658 5.113114 3.614340 44 H 3.867917 3.495550 4.479446 3.465616 2.351676 45 H 2.780283 2.810195 4.678976 4.922133 2.927430 26 27 28 29 30 26 O 0.000000 27 C 2.398735 0.000000 28 H 3.355205 1.091176 0.000000 29 H 2.628282 1.089291 1.761164 0.000000 30 H 2.677182 1.093530 1.779678 1.770841 0.000000 31 C 2.389975 3.939884 4.924010 3.438316 4.250205 32 H 2.633085 3.450512 4.385921 2.721024 3.777336 33 H 3.339717 4.877270 5.794875 4.286347 5.283227 34 H 2.661127 4.364157 5.425762 3.980408 4.412000 35 O 3.641792 2.914986 2.656580 3.929239 3.224467 36 H 3.936345 2.693530 2.282363 3.749849 2.801416 37 Cl 5.450244 7.730589 8.487948 7.855372 8.090067 38 H 5.106846 5.464232 5.401389 6.388442 5.750961 39 Br 5.921671 7.141089 7.327889 7.802465 7.595400 40 O 4.456444 6.204119 6.764506 6.142873 6.920841 41 C 5.275745 6.657226 7.011223 6.664999 7.491042 42 H 5.788236 7.235548 7.558603 7.378860 8.015225 43 H 6.116304 7.405931 7.734416 7.294236 8.287822 44 H 4.839258 5.895144 6.134125 5.934606 6.797147 45 H 5.137504 7.037345 7.654364 6.948589 7.695840 31 32 33 34 35 31 C 0.000000 32 H 1.088491 0.000000 33 H 1.089566 1.769791 0.000000 34 H 1.090012 1.768816 1.769417 0.000000 35 O 5.916231 5.846676 6.782987 6.281484 0.000000 36 H 6.153967 5.944330 7.086511 6.465885 0.956407 37 Cl 5.433912 6.474543 5.267326 5.474942 7.636614 38 H 7.320911 7.625510 8.018064 7.606770 2.825700 39 Br 7.539387 8.161991 7.903539 7.859886 5.213287 40 O 4.338665 5.095976 4.058008 4.985034 6.408809 41 C 5.468668 6.072724 5.239020 6.218564 6.469496 42 H 6.242918 6.909112 6.087468 6.892549 6.636304 43 H 5.993446 6.552299 5.594470 6.800707 7.403314 44 H 5.290265 5.735004 5.206438 6.124532 5.661203 45 H 4.777179 5.630734 4.358194 5.306810 7.266072 36 37 38 39 40 36 H 0.000000 37 Cl 8.389819 0.000000 38 H 3.631120 6.855521 0.000000 39 Br 6.142798 5.014311 2.937081 0.000000 40 O 7.167018 3.072050 6.277587 4.924668 0.000000 41 C 7.291851 4.061405 6.104849 4.591309 1.432481 42 H 7.523464 3.892265 5.790363 3.845441 2.092881 43 H 8.196897 4.678488 7.128283 5.554657 2.069297 44 H 6.461271 4.806130 5.554658 4.521867 2.035729 45 H 8.028344 2.554888 6.966112 5.322852 0.962980 41 42 43 44 45 41 C 0.000000 42 H 1.091828 0.000000 43 H 1.088022 1.783058 0.000000 44 H 1.087641 1.784510 1.773671 0.000000 45 H 1.978142 2.386521 2.319986 2.844702 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038686 1.310854 0.077509 2 6 0 -1.148307 1.968946 -0.518850 3 1 0 -1.115848 1.817239 -1.600422 4 1 0 -1.040357 3.043469 -0.371474 5 6 0 -2.498199 1.500616 0.027965 6 1 0 -2.435952 1.433441 1.118005 7 6 0 -2.933271 -0.882152 0.355884 8 1 0 -2.575765 -0.618681 1.359180 9 6 0 -2.030735 -2.005111 -0.185017 10 1 0 -2.271635 -2.172383 -1.240921 11 6 0 -0.552418 -1.662840 -0.070087 12 6 0 0.420535 -2.752344 -0.497269 13 1 0 0.034682 -3.281094 -1.371073 14 6 0 1.648425 -1.956747 -0.916968 15 1 0 2.322707 -2.495043 -1.570992 16 6 0 0.999716 -0.769931 -1.613768 17 1 0 0.758568 -1.120474 -2.620788 18 6 0 1.661119 0.587828 -1.732833 19 1 0 1.223886 1.101545 -2.587474 20 1 0 2.730204 0.498213 -1.913180 21 6 0 1.429551 1.463469 -0.488760 22 1 0 2.151177 1.224726 0.282822 23 8 0 -0.231716 -0.546808 -0.919195 24 1 0 -0.344037 -1.377961 0.968090 25 1 0 -0.071922 0.635273 0.906549 26 8 0 -2.807487 0.229244 -0.512541 27 6 0 -4.393965 -1.297368 0.439549 28 1 0 -4.541574 -2.116300 1.145402 29 1 0 -4.991245 -0.452917 0.781184 30 1 0 -4.758854 -1.603358 -0.544846 31 6 0 -3.595106 2.479634 -0.347072 32 1 0 -4.553543 2.124727 0.027431 33 1 0 -3.396698 3.463133 0.077803 34 1 0 -3.660279 2.576832 -1.430784 35 8 0 -2.182664 -3.192398 0.566634 36 1 0 -3.013598 -3.608159 0.339907 37 17 0 1.761188 3.168944 -0.949032 38 1 0 0.614726 -3.476205 0.286199 39 35 0 2.741745 -1.482908 0.645366 40 8 0 0.243812 2.636074 1.668431 41 6 0 0.825575 2.062460 2.845087 42 1 0 1.825156 1.672265 2.643404 43 1 0 0.875334 2.813199 3.631030 44 1 0 0.169491 1.255026 3.162209 45 1 0 0.758908 3.400451 1.389620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781058 0.2292202 0.1556545 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.3420836907 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.2952896647 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.29D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000165 -0.001863 0.007869 Ang= -0.93 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23302107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2779 1416. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2783 2659. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72697494 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070952 0.000074700 0.000059509 2 6 0.000063166 -0.000035991 -0.000032199 3 1 -0.000030321 0.000005872 0.000012800 4 1 0.000029165 -0.000021335 0.000001176 5 6 0.000249197 -0.000080260 -0.000068351 6 1 0.000078648 -0.000020298 0.000320587 7 6 -0.000360869 -0.000230129 0.000180855 8 1 -0.000211460 -0.000136393 -0.000598486 9 6 -0.000149163 -0.000022815 0.000079240 10 1 -0.000010787 0.000026366 -0.000004871 11 6 -0.000059519 -0.000001203 -0.000030392 12 6 0.000038021 0.000020411 -0.000034411 13 1 0.000001830 -0.000012426 -0.000045332 14 6 -0.000078848 0.000024539 0.000022866 15 1 0.000121952 -0.000062721 -0.000088808 16 6 0.000013765 -0.000020767 -0.000026262 17 1 -0.000006767 -0.000015714 -0.000050477 18 6 0.000008665 -0.000055664 -0.000020836 19 1 0.000009856 0.000008760 -0.000026205 20 1 -0.000002096 -0.000012879 -0.000007198 21 6 -0.000085348 -0.000081153 0.000014042 22 1 0.000064998 -0.000038593 0.000131935 23 8 -0.000023428 -0.000038704 -0.000017519 24 1 -0.000017880 0.000021610 0.000067465 25 1 0.000039828 -0.000052360 0.000011121 26 8 -0.000058426 -0.000491059 0.000134974 27 6 0.000329199 -0.000539678 -0.000438552 28 1 0.000226529 0.000793221 -0.000692400 29 1 0.000020337 -0.000055836 -0.000132595 30 1 0.000242129 0.000432922 0.001297197 31 6 -0.000187338 -0.000027981 0.000179228 32 1 -0.000119011 0.000007560 0.000062739 33 1 -0.000054534 0.000260405 0.000156262 34 1 -0.000090061 0.000035429 -0.000578381 35 8 0.000403908 0.000346994 0.000261521 36 1 -0.000428793 -0.000329777 -0.000201863 37 17 -0.000020235 0.000179293 -0.000016227 38 1 0.000012144 0.000018596 -0.000015307 39 35 0.000092009 0.000046183 0.000064695 40 8 0.000631499 0.000125413 0.000808714 41 6 0.000094046 -0.000232272 -0.000556148 42 1 -0.000959687 0.000182395 0.000070494 43 1 -0.000047910 0.000099793 -0.000193994 44 1 0.000345452 0.000421184 -0.000316162 45 1 -0.000184816 -0.000515639 0.000255556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297197 RMS 0.000264014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00010 0.00070 0.00087 0.00101 Eigenvalues --- 0.00160 0.00178 0.00191 0.00254 0.00261 Eigenvalues --- 0.00315 0.00373 0.00412 0.00480 0.00532 Eigenvalues --- 0.00651 0.00757 0.00905 0.00961 0.01211 Eigenvalues --- 0.01243 0.01511 0.01724 0.01849 0.02121 Eigenvalues --- 0.02339 0.02423 0.02532 0.02624 0.03117 Eigenvalues --- 0.03188 0.03263 0.03973 0.04060 0.04211 Eigenvalues --- 0.04586 0.04885 0.04906 0.04989 0.05102 Eigenvalues --- 0.05351 0.05560 0.05603 0.05746 0.05905 Eigenvalues --- 0.06122 0.06151 0.06297 0.06416 0.06482 Eigenvalues --- 0.06797 0.07059 0.07368 0.07932 0.08251 Eigenvalues --- 0.09064 0.09279 0.09589 0.09890 0.10082 Eigenvalues --- 0.10525 0.10787 0.11243 0.11332 0.11769 Eigenvalues --- 0.12758 0.13047 0.13405 0.13437 0.14077 Eigenvalues --- 0.14819 0.14890 0.15833 0.16224 0.17484 Eigenvalues --- 0.18129 0.18515 0.19115 0.19189 0.19548 Eigenvalues --- 0.20951 0.23612 0.24124 0.25390 0.27652 Eigenvalues --- 0.29741 0.30862 0.32349 0.34529 0.35554 Eigenvalues --- 0.38164 0.40592 0.44409 0.49060 0.49757 Eigenvalues --- 0.51493 0.53021 0.57163 0.58524 0.61175 Eigenvalues --- 0.63563 0.65941 0.67473 0.68395 0.72850 Eigenvalues --- 0.73204 0.73532 0.75702 0.76704 0.78897 Eigenvalues --- 0.80995 0.81015 0.81988 0.83594 0.84008 Eigenvalues --- 0.84182 0.84883 0.85350 0.86214 0.87358 Eigenvalues --- 0.87803 0.89076 0.91068 0.92021 0.93012 Eigenvalues --- 0.95582 0.98905 1.17989 1.20146 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54412 0.45288 -0.26674 -0.21377 -0.21112 Z43 Z45 X4 Z23 Z3 1 -0.19658 -0.16149 -0.15042 -0.13607 0.13198 RFO step: Lambda0=4.754153488D-09 Lambda=-1.37999811D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 TrRot= -0.002373 0.000226 0.001327 -0.701422 -0.001076 0.701376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50084 0.00007 0.00000 0.00792 0.00555 -0.49529 Y1 2.49252 0.00007 0.00000 0.00344 0.00378 2.49630 Z1 0.13868 0.00006 0.00000 -0.00056 -0.00137 0.13731 X2 -2.89221 0.00006 0.00000 0.00002 -0.00130 -2.89350 Y2 3.24366 -0.00004 0.00000 -0.00457 -0.00498 3.23868 Z2 -1.11241 -0.00003 0.00000 0.00862 0.00532 -1.10709 X3 -2.67612 -0.00003 0.00000 -0.00830 -0.00796 -2.68408 Y3 2.95419 0.00001 0.00000 -0.00339 -0.00522 2.94897 Z3 -3.14536 0.00001 0.00000 0.00750 0.00457 -3.14079 X4 -3.11636 0.00003 0.00000 -0.00449 -0.00591 -3.12227 Y4 5.27617 -0.00002 0.00000 -0.00523 -0.00546 5.27071 Z4 -0.86546 0.00000 0.00000 0.00981 0.00491 -0.86055 X5 -5.25828 0.00025 0.00000 0.00736 0.00521 -5.25307 Y5 1.87050 -0.00008 0.00000 -0.01086 -0.01050 1.86000 Z5 -0.17733 -0.00007 0.00000 0.01976 0.01548 -0.16185 X6 -5.21648 0.00008 0.00000 0.03351 0.02966 -5.18682 Y6 1.79142 -0.00002 0.00000 -0.03669 -0.03490 1.75652 Z6 1.88787 0.00032 0.00000 0.02131 0.01716 1.90502 X7 -5.18236 -0.00036 0.00000 -0.01354 -0.01642 -5.19878 Y7 -2.69877 -0.00023 0.00000 -0.01698 -0.01619 -2.71497 Z7 0.49419 0.00018 0.00000 -0.02930 -0.03036 0.46383 X8 -4.71316 -0.00021 0.00000 -0.02607 -0.03050 -4.74367 Y8 -2.05459 -0.00014 0.00000 -0.03138 -0.02928 -2.08387 Z8 2.40831 -0.00060 0.00000 -0.02370 -0.02483 2.38349 X9 -3.03610 -0.00015 0.00000 -0.00561 -0.00784 -3.04394 Y9 -4.44139 -0.00002 0.00000 -0.00859 -0.00853 -4.44991 Z9 -0.40791 0.00008 0.00000 -0.02448 -0.02257 -0.43048 X10 -3.32171 -0.00001 0.00000 0.01075 0.01016 -3.31155 Y10 -4.86391 0.00003 0.00000 0.00156 0.00025 -4.86366 Z10 -2.41504 0.00000 0.00000 -0.02932 -0.02734 -2.44238 X11 -0.44455 -0.00006 0.00000 -0.00980 -0.01226 -0.45681 Y11 -3.23930 0.00000 0.00000 -0.00462 -0.00442 -3.24372 Z11 -0.07835 -0.00003 0.00000 0.00081 0.00402 -0.07433 X12 1.80879 0.00004 0.00000 -0.00051 -0.00250 1.80629 Y12 -4.89079 0.00002 0.00000 -0.00110 -0.00147 -4.89226 Z12 -0.76109 -0.00003 0.00000 0.02021 0.02642 -0.73467 X13 1.37674 0.00000 0.00000 0.01329 0.01261 1.38935 Y13 -6.03416 -0.00001 0.00000 -0.00719 -0.00869 -6.04285 Z13 -2.42324 -0.00005 0.00000 0.02068 0.02734 -2.39589 X14 3.81283 -0.00008 0.00000 0.00034 -0.00098 3.81185 Y14 -2.95633 0.00002 0.00000 0.00064 -0.00032 -2.95665 Z14 -1.47891 0.00002 0.00000 0.02739 0.03390 -1.44501 X15 5.32416 0.00012 0.00000 0.01006 0.00965 5.33381 Y15 -3.70680 -0.00006 0.00000 0.00016 -0.00166 -3.70846 Z15 -2.63587 -0.00009 0.00000 0.03982 0.04811 -2.58776 X16 2.22370 0.00001 0.00000 0.00401 0.00395 2.22766 Y16 -1.02255 -0.00002 0.00000 -0.00867 -0.01055 -1.03310 Z16 -2.89374 -0.00003 0.00000 0.01109 0.01496 -2.87878 X17 2.00318 -0.00001 0.00000 0.01134 0.01281 2.01600 Y17 -1.78333 -0.00002 0.00000 -0.02097 -0.02416 -1.80749 Z17 -4.80174 -0.00005 0.00000 0.01493 0.01917 -4.78257 X18 2.93863 0.00001 0.00000 0.00132 0.00159 2.94022 Y18 1.74092 -0.00006 0.00000 -0.00955 -0.01163 1.72929 Z18 -3.11334 -0.00002 0.00000 -0.00506 -0.00252 -3.11585 X19 2.01178 0.00001 0.00000 -0.00150 0.00018 2.01196 Y19 2.50717 0.00001 0.00000 -0.02091 -0.02411 2.48307 Z19 -4.78284 -0.00003 0.00000 -0.00872 -0.00747 -4.79031 X20 4.96544 0.00000 0.00000 0.00077 0.00126 4.96670 Y20 1.98125 -0.00001 0.00000 -0.00888 -0.01122 1.97004 Z20 -3.35961 -0.00001 0.00000 -0.00912 -0.00508 -3.36469 X21 2.06330 -0.00009 0.00000 0.00243 0.00090 2.06420 Y21 3.29681 -0.00008 0.00000 0.00421 0.00376 3.30057 Z21 -0.81778 0.00001 0.00000 -0.01368 -0.01294 -0.83072 X22 3.41838 0.00006 0.00000 0.00679 0.00400 3.42238 Y22 3.14671 -0.00004 0.00000 0.01837 0.01892 3.16563 Z22 0.70877 0.00013 0.00000 -0.01597 -0.01403 0.69474 X23 -0.20085 -0.00002 0.00000 0.00087 -0.00016 -0.20101 Y23 -1.06798 -0.00004 0.00000 -0.00308 -0.00402 -1.07200 Z23 -1.69570 -0.00002 0.00000 0.00406 0.00596 -1.68974 X24 -0.26235 -0.00002 0.00000 -0.02924 -0.03329 -0.29564 Y24 -2.61197 0.00002 0.00000 -0.00445 -0.00290 -2.61486 Z24 1.88814 0.00007 0.00000 0.00286 0.00577 1.89391 X25 -0.52255 0.00004 0.00000 0.01798 0.01425 -0.50830 Y25 1.21631 -0.00005 0.00000 0.00705 0.00849 1.22480 Z25 1.71944 0.00001 0.00000 0.00319 0.00325 1.72269 X26 -5.29545 -0.00006 0.00000 -0.00601 -0.00744 -5.30289 Y26 -0.61111 -0.00049 0.00000 -0.00112 -0.00147 -0.61258 Z26 -1.17599 0.00013 0.00000 -0.00980 -0.01240 -1.18839 X27 -7.73151 0.00033 0.00000 -0.00775 -0.01071 -7.74222 Y27 -4.02519 -0.00054 0.00000 -0.01812 -0.01720 -4.04239 Z27 0.54371 -0.00044 0.00000 -0.05032 -0.05255 0.49116 X28 -7.75569 0.00023 0.00000 -0.00832 -0.01247 -7.76816 Y28 -5.58324 0.00079 0.00000 -0.01091 -0.00905 -5.59229 Z28 1.89420 -0.00069 0.00000 -0.05107 -0.05224 1.84196 X29 -9.18906 0.00002 0.00000 -0.01660 -0.01995 -9.20902 Y29 -2.68484 -0.00006 0.00000 -0.02188 -0.02050 -2.70535 Z29 1.10609 -0.00013 0.00000 -0.06482 -0.06918 1.03690 X30 -8.19983 0.00024 0.00000 0.00645 0.00499 -8.19484 Y30 -4.75051 0.00043 0.00000 -0.02329 -0.02364 -4.77414 Z30 -1.33377 0.00130 0.00000 -0.04412 -0.04621 -1.37998 X31 -7.62575 -0.00019 0.00000 -0.00515 -0.00660 -7.63235 Y31 3.25433 -0.00003 0.00000 0.00769 0.00761 3.26195 Z31 -1.01510 0.00018 0.00000 0.06954 0.06234 -0.95276 X32 -9.29589 -0.00012 0.00000 0.00123 -0.00079 -9.29668 Y32 2.23768 0.00001 0.00000 0.00142 0.00187 2.23955 Z32 -0.37628 0.00006 0.00000 0.07837 0.07051 -0.30577 X33 -7.67312 -0.00005 0.00000 0.00716 0.00513 -7.66798 Y33 5.15852 0.00026 0.00000 -0.00308 -0.00259 5.15593 Z33 -0.23328 0.00016 0.00000 0.10320 0.09464 -0.13864 X34 -7.68500 -0.00009 0.00000 -0.03557 -0.03531 -7.72031 Y34 3.38797 0.00004 0.00000 0.04116 0.03965 3.42762 Z34 -3.06973 -0.00058 0.00000 0.06832 0.06092 -3.00881 X35 -2.93176 0.00040 0.00000 -0.01518 -0.01870 -2.95046 Y35 -6.68178 0.00035 0.00000 -0.01585 -0.01478 -6.69656 Z35 1.04250 0.00026 0.00000 -0.03410 -0.03054 1.01196 X36 -4.28841 -0.00043 0.00000 -0.00415 -0.00729 -4.29570 Y36 -7.77396 -0.00033 0.00000 -0.02143 -0.02066 -7.79462 Z36 0.55965 -0.00020 0.00000 -0.06059 -0.05738 0.50226 X37 2.06683 -0.00002 0.00000 -0.00878 -0.00940 2.05743 Y37 6.57062 0.00018 0.00000 -0.00135 -0.00244 6.56817 Z37 -1.72244 -0.00002 0.00000 -0.03582 -0.03736 -1.75980 X38 2.37308 0.00001 0.00000 -0.00778 -0.01109 2.36199 Y38 -6.14042 0.00002 0.00000 0.00477 0.00543 -6.13499 Z38 0.76134 -0.00002 0.00000 0.02771 0.03524 0.79658 X39 5.51113 0.00009 0.00000 -0.02280 -0.02655 5.48458 Y39 -1.62996 0.00005 0.00000 0.01415 0.01523 -1.61474 Z39 1.54493 0.00006 0.00000 0.03509 0.04205 1.58697 X40 -0.77210 0.00063 0.00000 0.02054 0.01586 -0.75624 Y40 5.05444 0.00013 0.00000 0.01437 0.01678 5.07122 Z40 3.10908 0.00081 0.00000 -0.00815 -0.01096 3.09811 X41 0.41557 0.00009 0.00000 0.04129 0.03468 0.45025 Y41 4.23905 -0.00023 0.00000 0.03840 0.04235 4.28140 Z41 5.40089 -0.00056 0.00000 -0.01407 -0.01534 5.38555 X42 2.43062 -0.00096 0.00000 0.04375 0.03737 2.46798 Y42 3.89615 0.00018 0.00000 0.07078 0.07443 3.97058 Z42 5.11974 0.00007 0.00000 -0.01883 -0.01822 5.10152 X43 0.14954 -0.00005 0.00000 0.02270 0.01497 0.16452 Y43 5.66266 0.00010 0.00000 0.03869 0.04366 5.70631 Z43 6.86033 -0.00019 0.00000 -0.01872 -0.02122 6.83911 X44 -0.51765 0.00035 0.00000 0.07412 0.06696 -0.45069 Y44 2.49980 0.00042 0.00000 0.02366 0.02805 2.52785 Z44 5.97408 -0.00032 0.00000 -0.00799 -0.00879 5.96529 X45 -0.08653 -0.00018 0.00000 -0.00216 -0.00634 -0.09287 Y45 6.66074 -0.00052 0.00000 0.02025 0.02227 6.68301 Z45 2.59784 0.00026 0.00000 -0.01774 -0.02112 2.57672 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.094645 0.001800 NO RMS Displacement 0.025616 0.001200 NO Predicted change in Energy=-4.093418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262096 1.320985 0.072663 2 6 0 -1.531176 1.713836 -0.585849 3 1 0 -1.420355 1.560528 -1.662035 4 1 0 -1.652235 2.789141 -0.455383 5 6 0 -2.779805 0.984272 -0.085646 6 1 0 -2.744748 0.929512 1.008095 7 6 0 -2.751076 -1.436698 0.245449 8 1 0 -2.510240 -1.102735 1.261286 9 6 0 -1.610784 -2.354792 -0.227798 10 1 0 -1.752396 -2.573740 -1.292450 11 6 0 -0.241732 -1.716503 -0.039333 12 6 0 0.955846 -2.588874 -0.388771 13 1 0 0.735214 -3.197738 -1.267852 14 6 0 2.017146 -1.564592 -0.764665 15 1 0 2.822529 -1.962432 -1.369385 16 6 0 1.178825 -0.546691 -1.523384 17 1 0 1.066819 -0.956482 -2.530827 18 6 0 1.555900 0.915102 -1.648838 19 1 0 1.064683 1.313983 -2.534924 20 1 0 2.628262 1.042498 -1.780515 21 6 0 1.092325 1.746587 -0.439599 22 1 0 1.811047 1.675182 0.367641 23 8 0 -0.106371 -0.567280 -0.894170 24 1 0 -0.156444 -1.383726 1.002213 25 1 0 -0.268981 0.648137 0.911609 26 8 0 -2.806169 -0.324165 -0.628871 27 6 0 -4.097008 -2.139139 0.259910 28 1 0 -4.110734 -2.959311 0.974722 29 1 0 -4.873201 -1.431608 0.548705 30 1 0 -4.336525 -2.526368 -0.730254 31 6 0 -4.038865 1.726149 -0.504180 32 1 0 -4.919593 1.185119 -0.161807 33 1 0 -4.057722 2.728400 -0.073363 34 1 0 -4.085413 1.813820 -1.592191 35 8 0 -1.561316 -3.543669 0.535506 36 1 0 -2.273189 -4.124734 0.265787 37 17 0 1.088746 3.475728 -0.931248 38 1 0 1.249911 -3.246496 0.421533 39 35 0 2.902315 -0.854482 0.839789 40 8 0 -0.400185 2.683575 1.639451 41 6 0 0.238264 2.265617 2.849912 42 1 0 1.306000 2.101142 2.699609 43 1 0 0.087058 3.019652 3.619102 44 1 0 -0.238497 1.337679 3.156698 45 1 0 -0.049145 3.536497 1.363542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482746 0.000000 3 H 2.099553 1.092685 0.000000 4 H 2.089690 1.089935 1.737605 0.000000 5 C 2.545054 1.530210 2.159902 2.160017 0.000000 6 H 2.681762 2.151414 3.046604 2.606449 1.095672 7 C 3.718829 3.479235 3.793768 4.422254 2.443674 8 H 3.513032 3.507641 4.102027 4.339335 2.498497 9 C 3.926903 4.085128 4.174090 5.149132 3.540645 10 H 4.387870 4.351038 4.164014 5.428739 3.895047 11 C 3.039620 3.705209 3.842037 4.739562 3.706500 12 C 4.121080 4.973674 4.948239 5.977422 5.178257 13 H 4.817724 5.452083 5.238602 6.496364 5.589470 14 C 3.771288 4.834320 4.731603 5.702193 5.474350 15 H 4.730246 5.751836 5.522585 6.590626 6.458884 16 C 2.848127 3.651446 3.348930 4.503699 4.481260 17 H 3.705539 4.202750 3.643648 5.072515 4.953983 18 C 2.536417 3.361243 3.045462 3.902369 4.609413 19 H 2.925730 3.270666 2.645398 3.725886 4.570313 20 H 3.444705 4.379366 4.083343 4.809303 5.667730 21 C 1.509306 2.627778 2.800451 2.935946 3.962297 22 H 2.123767 3.475786 3.817681 3.729959 4.664627 23 O 2.127101 2.707142 2.616054 3.721262 3.195038 24 H 2.861937 3.742555 4.167052 4.666347 3.697685 25 H 1.075455 2.229626 2.963404 2.892396 2.722451 26 O 3.109819 2.404352 2.557338 3.324807 1.416967 27 C 5.168565 4.705764 4.954380 5.547657 3.407364 28 H 5.826376 5.561278 5.883840 6.413589 4.295067 29 H 5.391259 4.727596 5.075667 5.403475 3.259016 30 H 5.661075 5.086273 5.106367 5.961175 3.894033 31 C 3.841991 2.509049 2.867866 2.613109 1.520127 32 H 4.665375 3.455536 3.825740 3.651672 2.150543 33 H 4.050793 2.770455 3.292949 2.436390 2.162223 34 H 4.199093 2.747153 2.677979 2.857261 2.159269 35 O 5.056387 5.375845 5.558946 6.410508 4.729989 36 H 5.808412 5.946828 6.063500 6.979064 5.146077 37 Cl 2.734141 3.176090 3.240004 2.865453 4.678469 38 H 4.823873 5.775306 5.880396 6.754284 5.864745 39 Br 3.915946 5.318321 5.547691 5.974729 6.043503 40 O 2.080997 2.677965 3.633427 2.442765 3.395023 41 C 2.975871 3.903824 4.858584 3.843571 4.400919 42 H 3.157280 4.358189 5.171964 4.379323 5.069403 43 H 3.947735 4.690997 5.682583 4.436181 5.107527 44 H 3.084171 3.977332 4.966552 4.141560 4.134723 45 H 2.572977 3.052644 3.865073 2.537110 4.008803 6 7 8 9 10 6 H 0.000000 7 C 2.486085 0.000000 8 H 2.061341 1.096110 0.000000 9 C 3.687812 1.538547 2.143371 0.000000 10 H 4.306976 2.157628 3.042984 1.096118 0.000000 11 C 3.789933 2.540905 2.685973 1.522247 2.141790 12 C 5.293833 3.933321 4.116436 2.582304 2.855073 13 H 5.858691 4.188742 4.617201 2.701106 2.564797 14 C 5.660289 4.875718 4.981467 3.751602 3.937815 15 H 6.708973 5.826590 6.008155 4.594717 4.616227 16 C 4.897141 4.400568 4.655402 3.567869 3.571319 17 H 5.532538 4.744959 5.215061 3.798522 3.478085 18 C 5.055202 5.260163 5.392029 4.768589 4.821187 19 H 5.216567 5.464131 5.747331 5.093217 4.959240 20 H 6.054614 6.260049 6.344981 5.649957 5.701364 21 C 4.181694 5.037293 4.897971 4.916601 5.242615 22 H 4.660630 5.523738 5.214301 5.320165 5.788554 23 O 3.580507 3.008168 3.272810 2.429507 2.625624 24 H 3.471372 2.703259 2.384623 2.137989 3.037873 25 H 2.493573 3.309245 2.865497 3.480843 4.175990 26 O 2.062798 1.416050 2.065535 2.390240 2.571256 27 C 3.435841 1.518277 2.143529 2.542769 2.845330 28 H 4.121890 2.167685 2.467909 2.839233 3.294008 29 H 3.211890 2.143690 2.489882 3.478303 3.799176 30 H 4.183147 2.157087 3.054223 2.776970 2.645001 31 C 2.143909 3.496276 3.668263 4.756684 4.933392 32 H 2.482732 3.426696 3.614478 4.845982 5.043660 33 H 2.475773 4.376872 4.342072 5.643598 5.908755 34 H 3.056284 3.965255 4.373762 5.036138 4.978302 35 O 4.651150 2.437004 2.717604 1.413686 2.078147 36 H 5.130184 2.730262 3.190562 1.953228 2.259405 37 Cl 4.993990 6.345137 6.222718 6.463533 6.693176 38 H 5.808649 4.394801 4.409040 3.065998 3.521958 39 Br 5.924549 5.714284 5.434615 4.874293 5.400799 40 O 2.995384 4.944348 4.351033 5.507932 6.169593 41 C 3.751777 5.424621 4.628586 5.851449 6.673924 42 H 4.543402 5.916002 5.186260 6.077227 6.866210 43 H 4.382370 6.268619 5.412885 6.823925 7.667657 44 H 3.326318 4.741897 3.835235 5.193489 6.114410 45 H 3.766828 5.769162 5.252611 6.299076 6.876798 11 12 13 14 15 11 C 0.000000 12 C 1.522278 0.000000 13 H 2.158180 1.091869 0.000000 14 C 2.377333 1.522106 2.136285 0.000000 15 H 3.349509 2.199667 2.427586 1.082868 0.000000 16 C 2.364075 2.346823 2.700026 1.521368 2.174810 17 H 2.915044 2.695445 2.593896 2.095769 2.333110 18 C 3.570340 3.771694 4.211190 2.672712 3.156365 19 H 4.137456 4.455347 4.697834 3.511011 3.896588 20 H 4.345189 4.233295 4.671836 2.863971 3.039139 21 C 3.732682 4.337907 5.025921 3.453240 4.197014 22 H 3.985354 4.414261 5.251438 3.438129 4.156030 23 O 1.438673 2.338926 2.786972 2.349623 3.278831 24 H 1.096737 2.150443 3.039554 2.806967 3.851448 25 H 2.548834 3.697220 4.533125 3.596171 4.644936 26 O 2.976994 4.397648 4.605117 4.982114 5.908850 27 C 3.889900 5.114135 5.177360 6.225972 7.110964 28 H 4.188324 5.259902 5.345016 6.520860 7.386388 29 H 4.677335 6.016304 6.154138 7.015662 7.948905 30 H 4.230908 5.303744 5.144150 6.426144 7.209615 31 C 5.146470 6.601506 6.900702 6.897253 7.837916 32 H 5.506069 6.986797 7.239449 7.486168 8.444275 33 H 5.858337 7.314968 7.714801 7.470723 8.427421 34 H 5.445038 6.800458 6.961275 7.024222 7.875873 35 O 2.326000 2.846405 2.940377 4.290988 5.034581 36 H 3.165358 3.635103 3.501693 5.101287 5.771973 37 Cl 5.433686 6.090266 6.691295 5.127816 5.724644 38 H 2.185926 1.084220 1.766724 2.196477 2.707273 39 Br 3.376531 2.882051 3.824831 1.965210 2.472724 40 O 4.712124 5.809581 6.658182 5.447035 6.405026 41 C 4.943218 5.879632 6.859387 5.558785 6.508247 42 H 4.946887 5.626451 6.644146 5.093577 5.947201 43 H 5.993614 6.947906 7.934631 6.630079 7.562338 44 H 4.420707 5.423525 6.410520 5.374774 6.383262 45 H 5.440510 6.449866 7.272508 5.900841 6.778909 16 17 18 19 20 16 C 0.000000 17 H 1.093350 0.000000 18 C 1.514847 2.126012 0.000000 19 H 2.120931 2.270469 1.088829 0.000000 20 H 2.166219 2.645183 1.087902 1.757162 0.000000 21 C 2.537951 3.417669 1.539002 2.139695 2.157058 22 H 2.985364 3.985053 2.170025 3.018677 2.383843 23 O 1.431106 2.050975 2.351622 2.757280 3.294725 24 H 2.976947 3.763147 3.904459 4.613038 4.624362 25 H 3.074565 4.026106 3.155526 3.755077 3.974553 26 O 4.090213 4.360882 4.647984 4.615199 5.720760 27 C 5.792274 5.987653 6.702765 6.810154 7.714622 28 H 6.327772 6.565611 7.348801 7.573876 8.307820 29 H 6.457836 6.707689 7.188155 7.232254 8.235194 30 H 5.913312 5.907853 6.885360 6.868637 7.896082 31 C 5.781770 6.113249 5.767966 5.508176 6.822536 32 H 6.484116 6.784972 6.649525 6.438933 7.720796 33 H 6.344305 6.773360 6.105974 5.856525 7.103452 34 H 5.769657 5.924618 5.712732 5.259474 6.760461 35 O 4.552942 4.796147 5.862510 6.318243 6.629437 36 H 5.283931 5.386513 6.612688 6.968860 7.410254 37 Cl 4.066766 4.712071 2.699995 2.691746 3.001995 38 H 3.328168 3.740871 4.658214 5.438098 5.014412 39 Br 2.941044 3.839336 3.337293 4.412235 3.246480 40 O 4.788676 5.726546 4.215045 4.631093 4.853946 41 C 5.283886 6.326197 4.878402 5.530374 5.352473 42 H 4.986066 6.063310 4.514214 5.298885 4.789636 43 H 6.352631 7.388585 5.859848 6.460425 6.286710 44 H 5.240498 6.270164 5.146999 5.838955 5.716775 45 H 5.149240 6.049656 4.303755 4.623658 4.824275 21 22 23 24 25 21 C 0.000000 22 H 1.083188 0.000000 23 O 2.645277 3.208940 0.000000 24 H 3.665666 3.691967 2.065274 0.000000 25 H 2.210319 2.382695 2.182778 2.036994 0.000000 26 O 4.418381 5.129240 2.723673 3.286965 3.123423 27 C 6.520533 7.033189 4.441601 4.080404 4.779896 28 H 7.156647 7.544173 5.024886 4.256716 5.270364 29 H 6.831191 7.373201 5.054860 4.738751 5.065164 30 H 6.914842 7.526688 4.664664 4.666920 5.414620 31 C 5.131637 5.914739 4.569072 5.197474 4.168765 32 H 6.044467 6.769194 5.174395 5.535476 4.802996 33 H 5.255575 5.978813 5.210413 5.769438 4.433083 34 H 5.304899 6.215175 4.689312 5.691400 4.710943 35 O 5.998287 6.215900 3.608285 2.618555 4.402593 36 H 6.804165 7.094390 4.323896 3.540629 5.216727 37 Cl 1.797681 2.334694 4.216111 5.376156 3.637968 38 H 5.069246 4.953856 3.278532 2.405189 4.208964 39 Br 3.417376 2.795172 3.484436 3.108455 3.510006 40 O 2.725432 2.742973 4.132024 4.124127 2.165635 41 C 3.437979 2.997320 4.707678 4.109439 2.574986 42 H 3.166385 2.423755 4.693668 4.142970 2.790829 43 H 4.370848 3.918129 5.768286 5.128074 3.616816 44 H 3.856377 3.477553 4.478377 3.471972 2.348791 45 H 2.785327 2.813649 4.684178 4.934639 2.931756 26 27 28 29 30 26 O 0.000000 27 C 2.397983 0.000000 28 H 3.349238 1.088038 0.000000 29 H 2.624069 1.089256 1.759751 0.000000 30 H 2.683648 1.089834 1.773517 1.766991 0.000000 31 C 2.395596 3.940516 4.913843 3.431634 4.268913 32 H 2.638684 3.450389 4.372900 2.711870 3.799768 33 H 3.345614 4.879094 5.783715 4.284582 5.303002 34 H 2.671224 4.365352 5.419637 3.966970 4.432069 35 O 3.642888 2.911768 2.652153 3.928048 3.215405 36 H 3.940660 2.696097 2.288530 3.754069 2.793604 37 Cl 5.449860 7.735478 8.489819 7.862380 8.093152 38 H 5.108341 5.462774 5.396759 6.387683 5.749214 39 Br 5.918191 7.139826 7.323344 7.802337 7.593487 40 O 4.469960 6.231228 6.786177 6.175138 6.946494 41 C 5.298818 6.701087 7.051950 6.715066 7.530565 42 H 5.819865 7.288663 7.610810 7.435673 8.063243 43 H 6.131651 7.443366 7.769312 7.337931 8.321257 44 H 4.866744 5.947079 6.182181 5.995920 6.843470 45 H 5.145445 7.058048 7.670933 6.972628 7.715176 31 32 33 34 35 31 C 0.000000 32 H 1.088860 0.000000 33 H 1.091085 1.769848 0.000000 34 H 1.092530 1.771193 1.773150 0.000000 35 O 5.915250 5.841721 6.778025 6.292921 0.000000 36 H 6.159813 5.948179 7.089784 6.480946 0.957678 37 Cl 5.434685 6.476038 5.270730 5.474550 7.645006 38 H 7.318149 7.618549 8.007202 7.624144 2.829187 39 Br 7.526347 8.145270 7.881181 7.865285 5.219992 40 O 4.330337 5.090673 4.038975 4.978041 6.430046 41 C 5.462124 6.069714 5.216820 6.215351 6.507132 42 H 6.242793 6.912656 6.070613 6.897060 6.690944 43 H 5.974768 6.536616 5.558627 6.783887 7.436591 44 H 5.291100 5.740071 5.191713 6.130043 5.696320 45 H 4.762732 5.619336 4.334330 5.291071 7.287047 36 37 38 39 40 36 H 0.000000 37 Cl 8.396577 0.000000 38 H 3.634253 6.858883 0.000000 39 Br 6.148973 5.017601 2.937193 0.000000 40 O 7.193620 3.074559 6.274702 4.905488 0.000000 41 C 7.336326 4.060155 6.107687 4.568674 1.430917 42 H 7.582586 3.888419 5.812917 3.839644 2.091466 43 H 8.237581 4.681567 7.130307 5.537072 2.066246 44 H 6.506558 4.800430 5.541764 4.476420 2.034605 45 H 8.052695 2.562137 6.970216 5.316590 0.962720 41 42 43 44 45 41 C 0.000000 42 H 1.090735 0.000000 43 H 1.087697 1.781838 0.000000 44 H 1.087422 1.782492 1.774496 0.000000 45 H 1.976622 2.383639 2.318023 2.843600 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066270 1.309836 0.075497 2 6 0 -1.116750 1.983642 -0.511856 3 1 0 -1.094668 1.832878 -1.593865 4 1 0 -0.993296 3.056462 -0.364298 5 6 0 -2.468796 1.533061 0.045360 6 1 0 -2.393339 1.448651 1.135167 7 6 0 -2.953948 -0.842540 0.349815 8 1 0 -2.596751 -0.590810 1.355051 9 6 0 -2.066387 -1.976650 -0.191623 10 1 0 -2.304113 -2.136724 -1.249610 11 6 0 -0.583396 -1.656058 -0.068359 12 6 0 0.376021 -2.760674 -0.488685 13 1 0 -0.014925 -3.287959 -1.361216 14 6 0 1.615982 -1.984370 -0.908989 15 1 0 2.284479 -2.535084 -1.558935 16 6 0 0.984547 -0.792355 -1.612516 17 1 0 0.736738 -1.146315 -2.616866 18 6 0 1.665511 0.554544 -1.742571 19 1 0 1.230828 1.069659 -2.597706 20 1 0 2.732068 0.448084 -1.928722 21 6 0 1.454380 1.441039 -0.502379 22 1 0 2.178542 1.197589 0.265488 23 8 0 -0.241858 -0.545937 -0.917338 24 1 0 -0.376803 -1.372153 0.970655 25 1 0 -0.046684 0.636897 0.906760 26 8 0 -2.806995 0.273680 -0.509055 27 6 0 -4.418549 -1.235095 0.427330 28 1 0 -4.576424 -2.047649 1.133488 29 1 0 -5.006278 -0.381813 0.763431 30 1 0 -4.784856 -1.539636 -0.552881 31 6 0 -3.554060 2.540127 -0.299320 32 1 0 -4.514020 2.196743 0.083013 33 1 0 -3.332345 3.512994 0.142086 34 1 0 -3.633241 2.659030 -1.382470 35 8 0 -2.240918 -3.163769 0.555904 36 1 0 -3.074873 -3.569934 0.317792 37 17 0 1.804976 3.139531 -0.975522 38 1 0 0.558305 -3.483697 0.298425 39 35 0 2.712040 -1.518519 0.654242 40 8 0 0.305878 2.636035 1.661162 41 6 0 0.895679 2.063313 2.832336 42 1 0 1.893011 1.673464 2.624852 43 1 0 0.950619 2.815587 3.616013 44 1 0 0.243103 1.255170 3.154110 45 1 0 0.821031 3.397704 1.376018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2777548 0.2293441 0.1556304 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.0666241376 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.0198503446 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.24D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000807 -0.001184 0.008015 Ang= 0.93 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23385792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2774 1901. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 949 722. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72695189 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019073 0.000061453 0.000002715 2 6 -0.000056804 0.000005480 0.000021310 3 1 -0.000042812 0.000001115 0.000086503 4 1 0.000038815 -0.000003133 -0.000019212 5 6 -0.000418557 -0.000000616 0.000266324 6 1 -0.000062591 0.000023679 -0.000815032 7 6 0.000218418 0.000431538 -0.000027592 8 1 -0.000069086 0.000036569 0.000053150 9 6 0.000113386 -0.000000947 -0.000093424 10 1 0.000016882 0.000027405 0.000167004 11 6 -0.000053921 -0.000046352 0.000048316 12 6 -0.000031523 -0.000032466 -0.000019027 13 1 0.000016191 0.000016122 0.000021722 14 6 -0.000053923 0.000034413 -0.000002393 15 1 0.000006330 -0.000023907 -0.000024447 16 6 0.000053417 -0.000028502 -0.000022353 17 1 -0.000007410 0.000003316 -0.000016303 18 6 -0.000000250 -0.000018465 0.000010708 19 1 0.000029851 0.000005171 -0.000019418 20 1 0.000006883 -0.000039723 -0.000001029 21 6 -0.000028938 -0.000041983 0.000024052 22 1 -0.000003082 -0.000047325 0.000124427 23 8 -0.000084866 -0.000001113 -0.000018466 24 1 -0.000043619 -0.000006046 -0.000076802 25 1 0.000132332 0.000000480 -0.000106952 26 8 -0.000037263 0.000471485 0.000292169 27 6 -0.000114050 0.000833520 0.000323734 28 1 -0.000112833 -0.000746687 0.000676409 29 1 0.000098209 -0.000036394 0.000064666 30 1 -0.000174140 -0.000322014 -0.001002236 31 6 0.000481938 -0.000001013 -0.000445357 32 1 0.000111884 -0.000000737 -0.000090565 33 1 0.000147573 -0.000593595 -0.000321209 34 1 0.000150127 -0.000120193 0.001092674 35 8 -0.000483393 -0.000363072 -0.000244431 36 1 0.000511574 0.000468157 0.000167839 37 17 -0.000060479 0.000045729 0.000033586 38 1 -0.000001028 -0.000004721 -0.000028280 39 35 0.000036304 0.000081609 -0.000061469 40 8 0.000087979 0.000056783 0.000008805 41 6 -0.000116887 -0.000292848 -0.000074574 42 1 -0.000216180 0.000106171 -0.000114315 43 1 -0.000055299 0.000035789 0.000217238 44 1 0.000155796 0.000404767 -0.000128156 45 1 -0.000065880 -0.000378900 0.000069690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092674 RMS 0.000248396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00002 0.00071 0.00087 0.00102 Eigenvalues --- 0.00163 0.00179 0.00191 0.00261 0.00266 Eigenvalues --- 0.00320 0.00376 0.00413 0.00481 0.00532 Eigenvalues --- 0.00661 0.00758 0.00905 0.00965 0.01212 Eigenvalues --- 0.01242 0.01513 0.01723 0.01850 0.02122 Eigenvalues --- 0.02339 0.02423 0.02532 0.02623 0.03115 Eigenvalues --- 0.03188 0.03263 0.03973 0.04060 0.04210 Eigenvalues --- 0.04586 0.04886 0.04906 0.04988 0.05102 Eigenvalues --- 0.05350 0.05559 0.05603 0.05747 0.05904 Eigenvalues --- 0.06122 0.06151 0.06297 0.06416 0.06482 Eigenvalues --- 0.06796 0.07058 0.07369 0.07932 0.08251 Eigenvalues --- 0.09068 0.09279 0.09590 0.09890 0.10082 Eigenvalues --- 0.10526 0.10788 0.11244 0.11334 0.11769 Eigenvalues --- 0.12760 0.13051 0.13406 0.13441 0.14077 Eigenvalues --- 0.14818 0.14890 0.15834 0.16226 0.17484 Eigenvalues --- 0.18131 0.18516 0.19120 0.19185 0.19547 Eigenvalues --- 0.20951 0.23611 0.24125 0.25390 0.27656 Eigenvalues --- 0.29741 0.30868 0.32351 0.34528 0.35560 Eigenvalues --- 0.38164 0.40593 0.44409 0.49060 0.49757 Eigenvalues --- 0.51493 0.53021 0.57163 0.58524 0.61174 Eigenvalues --- 0.63560 0.65940 0.67472 0.68396 0.72849 Eigenvalues --- 0.73204 0.73533 0.75700 0.76702 0.78898 Eigenvalues --- 0.80997 0.81022 0.81986 0.83586 0.84015 Eigenvalues --- 0.84185 0.84883 0.85352 0.86223 0.87355 Eigenvalues --- 0.87807 0.89074 0.91071 0.92021 0.93013 Eigenvalues --- 0.95583 0.98905 1.17997 1.20150 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54415 0.45291 -0.26674 -0.21369 -0.21111 Z43 Z45 X4 Z23 Z3 1 -0.19668 -0.16164 -0.15050 -0.13603 0.13211 RFO step: Lambda0=5.218758409D-08 Lambda=-7.77331074D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 TrRot= -0.001417 0.001454 0.000864 1.631692 0.000606 -1.631552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49529 -0.00002 0.00000 0.00877 0.00700 -0.48829 Y1 2.49630 0.00006 0.00000 0.00315 0.00462 2.50092 Z1 0.13731 0.00000 0.00000 0.00332 0.00265 0.13996 X2 -2.89350 -0.00006 0.00000 0.00054 -0.00129 -2.89480 Y2 3.23868 0.00001 0.00000 -0.00125 -0.00087 3.23782 Z2 -1.10709 0.00002 0.00000 0.01666 0.01546 -1.09164 X3 -2.68408 -0.00004 0.00000 -0.01075 -0.01247 -2.69655 Y3 2.94897 0.00000 0.00000 -0.00207 -0.00288 2.94609 Z3 -3.14079 0.00009 0.00000 0.01543 0.01441 -3.12638 X4 -3.12227 0.00004 0.00000 -0.00110 -0.00322 -3.12549 Y4 5.27071 0.00000 0.00000 -0.00162 -0.00112 5.26960 Z4 -0.86055 -0.00002 0.00000 0.01644 0.01400 -0.84655 X5 -5.25307 -0.00042 0.00000 0.00744 0.00577 -5.24730 Y5 1.86000 0.00000 0.00000 -0.00535 -0.00471 1.85529 Z5 -0.16185 0.00027 0.00000 0.02812 0.02767 -0.13418 X6 -5.18682 -0.00006 0.00000 0.01973 0.01800 -5.16882 Y6 1.75652 0.00002 0.00000 -0.01564 -0.01374 1.74278 Z6 1.90502 -0.00082 0.00000 0.02492 0.02454 1.92957 X7 -5.19878 0.00022 0.00000 -0.01806 -0.01911 -5.21789 Y7 -2.71497 0.00043 0.00000 -0.01608 -0.01508 -2.73005 Z7 0.46383 -0.00003 0.00000 -0.00857 -0.00625 0.45759 X8 -4.74367 -0.00007 0.00000 -0.04620 -0.04741 -4.79108 Y8 -2.08387 0.00004 0.00000 -0.03869 -0.03646 -2.12033 Z8 2.38349 0.00005 0.00000 0.00845 0.01042 2.39391 X9 -3.04394 0.00011 0.00000 -0.00501 -0.00579 -3.04973 Y9 -4.44991 0.00000 0.00000 -0.00194 -0.00118 -4.45109 Z9 -0.43048 -0.00009 0.00000 -0.00618 -0.00273 -0.43321 X10 -3.31155 0.00002 0.00000 0.00719 0.00654 -3.30501 Y10 -4.86366 0.00003 0.00000 0.00956 0.00907 -4.85459 Z10 -2.44238 0.00017 0.00000 -0.00996 -0.00628 -2.44865 X11 -0.45681 -0.00005 0.00000 -0.01035 -0.01131 -0.46812 Y11 -3.24372 -0.00005 0.00000 0.00378 0.00513 -3.23860 Z11 -0.07433 0.00005 0.00000 0.01000 0.01281 -0.06152 X12 1.80629 -0.00003 0.00000 -0.00606 -0.00676 1.79952 Y12 -4.89226 -0.00003 0.00000 0.00338 0.00465 -4.88761 Z12 -0.73467 -0.00002 0.00000 0.02547 0.02936 -0.70531 X13 1.38935 0.00002 0.00000 0.00005 -0.00043 1.38892 Y13 -6.04285 0.00002 0.00000 -0.00582 -0.00560 -6.04845 Z13 -2.39589 0.00002 0.00000 0.03072 0.03530 -2.36060 X14 3.81185 -0.00005 0.00000 -0.00579 -0.00674 3.80512 Y14 -2.95665 0.00003 0.00000 0.00074 0.00187 -2.95478 Z14 -1.44501 0.00000 0.00000 0.01996 0.02275 -1.42226 X15 5.33381 0.00001 0.00000 -0.00457 -0.00538 5.32843 Y15 -3.70846 -0.00002 0.00000 -0.00471 -0.00405 -3.71251 Z15 -2.58776 -0.00002 0.00000 0.02624 0.02955 -2.55821 X16 2.22766 0.00005 0.00000 -0.00268 -0.00385 2.22381 Y16 -1.03310 -0.00003 0.00000 -0.00616 -0.00613 -1.03923 Z16 -2.87878 -0.00002 0.00000 0.00896 0.01053 -2.86824 X17 2.01600 -0.00001 0.00000 -0.00124 -0.00223 2.01376 Y17 -1.80749 0.00000 0.00000 -0.01535 -0.01650 -1.82399 Z17 -4.78257 -0.00002 0.00000 0.01302 0.01506 -4.76750 X18 2.94022 0.00000 0.00000 -0.00027 -0.00181 2.93841 Y18 1.72929 -0.00002 0.00000 -0.00829 -0.00831 1.72098 Z18 -3.11585 0.00001 0.00000 -0.00432 -0.00439 -3.12024 X19 2.01196 0.00003 0.00000 -0.00032 -0.00190 2.01005 Y19 2.48307 0.00001 0.00000 -0.01596 -0.01713 2.46594 Z19 -4.79031 -0.00002 0.00000 -0.00728 -0.00783 -4.79814 X20 4.96670 0.00001 0.00000 -0.00022 -0.00179 4.96490 Y20 1.97004 -0.00004 0.00000 -0.01214 -0.01203 1.95800 Z20 -3.36469 0.00000 0.00000 -0.00741 -0.00754 -3.37223 X21 2.06420 -0.00003 0.00000 0.00280 0.00095 2.06515 Y21 3.30057 -0.00004 0.00000 0.00412 0.00535 3.30592 Z21 -0.83072 0.00002 0.00000 -0.01123 -0.01229 -0.84301 X22 3.42238 0.00000 0.00000 0.00774 0.00585 3.42823 Y22 3.16563 -0.00005 0.00000 0.01703 0.01937 3.18501 Z22 0.69474 0.00012 0.00000 -0.01406 -0.01500 0.67974 X23 -0.20101 -0.00008 0.00000 -0.00342 -0.00462 -0.20564 Y23 -1.07200 0.00000 0.00000 0.00127 0.00168 -1.07033 Z23 -1.68974 -0.00002 0.00000 0.00721 0.00872 -1.68102 X24 -0.29564 -0.00004 0.00000 -0.02318 -0.02430 -0.31994 Y24 -2.61486 -0.00001 0.00000 0.00823 0.01079 -2.60408 Z24 1.89391 -0.00008 0.00000 0.00893 0.01136 1.90527 X25 -0.50830 0.00013 0.00000 0.02161 0.01996 -0.48834 Y25 1.22480 0.00000 0.00000 0.00608 0.00851 1.23332 Z25 1.72269 -0.00011 0.00000 0.00621 0.00631 1.72900 X26 -5.30289 -0.00004 0.00000 0.00075 -0.00054 -5.30343 Y26 -0.61258 0.00047 0.00000 0.00288 0.00288 -0.60970 Z26 -1.18839 0.00029 0.00000 0.01336 0.01439 -1.17400 X27 -7.74222 -0.00011 0.00000 -0.02049 -0.02136 -7.76358 Y27 -4.04239 0.00083 0.00000 -0.02594 -0.02532 -4.06771 Z27 0.49116 0.00032 0.00000 -0.06951 -0.06647 0.42469 X28 -7.76816 -0.00011 0.00000 -0.04243 -0.04312 -7.81128 Y28 -5.59229 -0.00075 0.00000 -0.07124 -0.06984 -5.66212 Z28 1.84196 0.00068 0.00000 -0.10916 -0.10515 1.73681 X29 -9.20902 0.00010 0.00000 -0.02635 -0.02742 -9.23644 Y29 -2.70535 -0.00004 0.00000 -0.04146 -0.04071 -2.74605 Z29 1.03690 0.00006 0.00000 -0.04905 -0.04686 0.99004 X30 -8.19484 -0.00017 0.00000 0.00539 0.00469 -8.19016 Y30 -4.77414 -0.00032 0.00000 0.02518 0.02459 -4.74956 Z30 -1.37998 -0.00100 0.00000 -0.10576 -0.10233 -1.48231 X31 -7.63235 0.00048 0.00000 0.00527 0.00343 -7.62892 Y31 3.26195 0.00000 0.00000 -0.00547 -0.00563 3.25631 Z31 -0.95276 -0.00045 0.00000 0.04710 0.04572 -0.90705 X32 -9.29668 0.00011 0.00000 0.00755 0.00583 -9.29085 Y32 2.23955 0.00000 0.00000 0.00037 0.00037 2.23992 Z32 -0.30577 -0.00009 0.00000 0.06152 0.06069 -0.24508 X33 -7.66798 0.00015 0.00000 0.01730 0.01516 -7.65282 Y33 5.15593 -0.00059 0.00000 -0.00516 -0.00484 5.15109 Z33 -0.13864 -0.00032 0.00000 0.03719 0.03465 -0.10398 X34 -7.72031 0.00015 0.00000 -0.00733 -0.00911 -7.72942 Y34 3.42762 -0.00012 0.00000 -0.01588 -0.01730 3.41032 Z34 -3.00881 0.00109 0.00000 0.05190 0.05042 -2.95839 X35 -2.95046 -0.00048 0.00000 -0.00693 -0.00744 -2.95790 Y35 -6.69656 -0.00036 0.00000 -0.01147 -0.00983 -6.70639 Z35 1.01196 -0.00024 0.00000 -0.02040 -0.01559 0.99637 X36 -4.29570 0.00051 0.00000 0.00147 0.00113 -4.29457 Y36 -7.79462 0.00047 0.00000 -0.01334 -0.01220 -7.80682 Z36 0.50226 0.00017 0.00000 -0.03914 -0.03371 0.46856 X37 2.05743 -0.00006 0.00000 -0.00953 -0.01180 2.04563 Y37 6.56817 0.00005 0.00000 -0.00099 -0.00033 6.56784 Z37 -1.75980 0.00003 0.00000 -0.03064 -0.03368 -1.79348 X38 2.36199 0.00000 0.00000 -0.00957 -0.01016 2.35183 Y38 -6.13499 0.00000 0.00000 0.01131 0.01360 -6.12139 Z38 0.79658 -0.00003 0.00000 0.03307 0.03773 0.83431 X39 5.48458 0.00004 0.00000 -0.01041 -0.01166 5.47292 Y39 -1.61474 0.00008 0.00000 0.01637 0.01956 -1.59518 Z39 1.58697 -0.00006 0.00000 0.01403 0.01606 1.60303 X40 -0.75624 0.00009 0.00000 0.01907 0.01683 -0.73941 Y40 5.07122 0.00006 0.00000 0.01264 0.01586 5.08709 Z40 3.09811 0.00001 0.00000 -0.00394 -0.00618 3.09193 X41 0.45025 -0.00012 0.00000 0.04387 0.04165 0.49190 Y41 4.28140 -0.00029 0.00000 0.03337 0.03815 4.31954 Z41 5.38555 -0.00007 0.00000 -0.01107 -0.01280 5.37275 X42 2.46798 -0.00022 0.00000 0.04529 0.04312 2.51111 Y42 3.97058 0.00011 0.00000 0.05845 0.06333 4.03391 Z42 5.10152 -0.00011 0.00000 -0.02512 -0.02661 5.07492 X43 0.16452 -0.00006 0.00000 0.03588 0.03340 0.19792 Y43 5.70631 0.00004 0.00000 0.03295 0.03856 5.74487 Z43 6.83911 0.00022 0.00000 -0.01187 -0.01447 6.82464 X44 -0.45069 0.00016 0.00000 0.07023 0.06823 -0.38246 Y44 2.52785 0.00040 0.00000 0.02420 0.02921 2.55706 Z44 5.96529 -0.00013 0.00000 -0.00171 -0.00241 5.96288 X45 -0.09287 -0.00007 0.00000 0.00795 0.00550 -0.08737 Y45 6.68301 -0.00038 0.00000 0.01167 0.01466 6.69767 Z45 2.57672 0.00007 0.00000 -0.01882 -0.02201 2.55471 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105152 0.001800 NO RMS Displacement 0.025735 0.001200 NO Predicted change in Energy=-3.415258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258393 1.323428 0.074065 2 6 0 -1.531860 1.713378 -0.577670 3 1 0 -1.426953 1.559002 -1.654408 4 1 0 -1.653940 2.788550 -0.447974 5 6 0 -2.776751 0.981777 -0.071006 6 1 0 -2.735222 0.922242 1.021082 7 6 0 -2.761190 -1.444678 0.242144 8 1 0 -2.535329 -1.122030 1.266802 9 6 0 -1.613847 -2.355415 -0.229242 10 1 0 -1.748935 -2.568939 -1.295772 11 6 0 -0.247716 -1.713791 -0.032556 12 6 0 0.952267 -2.586412 -0.373235 13 1 0 0.734984 -3.200703 -1.249174 14 6 0 2.013581 -1.563604 -0.752626 15 1 0 2.819683 -1.964577 -1.353748 16 6 0 1.176788 -0.549936 -1.517809 17 1 0 1.065638 -0.965213 -2.522855 18 6 0 1.554940 0.910702 -1.651160 19 1 0 1.063675 1.304917 -2.539068 20 1 0 2.627315 1.036130 -1.784506 21 6 0 1.092830 1.749419 -0.446102 22 1 0 1.814141 1.685434 0.359706 23 8 0 -0.108818 -0.566392 -0.889556 24 1 0 -0.169304 -1.378018 1.008225 25 1 0 -0.258418 0.652643 0.914949 26 8 0 -2.806453 -0.322639 -0.621254 27 6 0 -4.108310 -2.152538 0.224735 28 1 0 -4.133553 -2.996267 0.919078 29 1 0 -4.887712 -1.453149 0.523906 30 1 0 -4.334044 -2.513357 -0.784403 31 6 0 -4.037052 1.723167 -0.479988 32 1 0 -4.916509 1.185315 -0.129693 33 1 0 -4.049699 2.725841 -0.055025 34 1 0 -4.090235 1.804665 -1.565512 35 8 0 -1.565253 -3.548869 0.527257 36 1 0 -2.272591 -4.131191 0.247951 37 17 0 1.082503 3.475551 -0.949069 38 1 0 1.244534 -3.239301 0.441500 39 35 0 2.896146 -0.844133 0.848287 40 8 0 -0.391279 2.691970 1.636180 41 6 0 0.260302 2.285803 2.843139 42 1 0 1.328820 2.134653 2.685530 43 1 0 0.104734 3.040057 3.611444 44 1 0 -0.202390 1.353136 3.155423 45 1 0 -0.046233 3.544253 1.351895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482747 0.000000 3 H 2.099678 1.092795 0.000000 4 H 2.089655 1.089826 1.737468 0.000000 5 C 2.545564 1.530262 2.159236 2.160379 0.000000 6 H 2.681878 2.151740 3.045533 2.609675 1.094498 7 C 3.735592 3.486640 3.794626 4.429727 2.446628 8 H 3.547861 3.528252 4.117025 4.360039 2.504799 9 C 3.932320 4.084508 4.169974 5.148770 3.537547 10 H 4.387333 4.347532 4.155982 5.424987 3.894104 11 C 3.039108 3.700224 3.838251 4.735094 3.696428 12 C 4.117356 4.969997 4.948388 5.973953 5.169999 13 H 4.817210 5.453227 5.243374 6.497694 5.586904 14 C 3.765666 4.831084 4.732985 5.699541 5.467252 15 H 4.724848 5.750268 5.526294 6.589837 6.453410 16 C 2.846630 3.652838 3.353468 4.505892 4.479939 17 H 3.706067 4.207801 3.652242 5.078580 4.956439 18 C 2.536715 3.365264 3.051555 3.907797 4.611451 19 H 2.928596 3.278830 2.655262 3.736211 4.576529 20 H 3.444436 4.383361 4.089916 4.815229 5.669476 21 C 1.509254 2.628233 2.800994 2.936757 3.962780 22 H 2.123213 3.474935 3.818027 3.727840 4.664432 23 O 2.126583 2.705489 2.615297 3.719951 3.191350 24 H 2.859790 3.732070 4.159011 4.656710 3.678607 25 H 1.075657 2.230409 2.964550 2.892601 2.724415 26 O 3.112172 2.402468 2.551666 3.322321 1.416036 27 C 5.189113 4.714579 4.949381 5.557951 3.418251 28 H 5.864356 5.584784 5.890584 6.440607 4.318103 29 H 5.416856 4.743638 5.078873 5.421609 3.277033 30 H 5.662933 5.075457 5.078601 5.950325 3.892308 31 C 3.839926 2.507115 2.866849 2.610611 1.518317 32 H 4.664615 3.454762 3.826407 3.649113 2.150218 33 H 4.044431 2.763648 3.286082 2.428581 2.159262 34 H 4.195571 2.743984 2.676065 2.855251 2.153121 35 O 5.064834 5.377102 5.555999 6.412630 4.727832 36 H 5.817224 5.948892 6.059072 6.982110 5.147655 37 Cl 2.734308 3.174600 3.235434 2.865516 4.678006 38 H 4.817914 5.768544 5.878213 6.747393 5.852426 39 Br 3.904978 5.308620 5.543259 5.964894 6.029992 40 O 2.081050 2.675761 3.631006 2.438716 3.395544 41 C 2.977076 3.904030 4.858292 3.840378 4.406406 42 H 3.161816 4.359981 5.173076 4.375304 5.077728 43 H 3.948636 4.689051 5.680562 4.431148 5.108807 44 H 3.082009 3.979101 4.967535 4.141483 4.144283 45 H 2.570978 3.046705 3.858169 2.528901 4.005828 6 7 8 9 10 6 H 0.000000 7 C 2.491932 0.000000 8 H 2.068667 1.097743 0.000000 9 C 3.682910 1.538845 2.146746 0.000000 10 H 4.304523 2.157269 3.046104 1.096051 0.000000 11 C 3.774454 2.542721 2.696606 1.522065 2.140245 12 C 5.277532 3.933447 4.122797 2.580510 2.854447 13 H 5.847654 4.186990 4.620169 2.696623 2.563425 14 C 5.645936 4.878744 4.996564 3.749550 3.932204 15 H 6.695559 5.827805 6.021073 4.590584 4.608783 16 C 4.890511 4.405187 4.675593 3.564801 3.561675 17 H 5.528880 4.745494 5.230015 3.791169 3.464028 18 C 5.054354 5.268908 5.420037 4.767661 4.811423 19 H 5.220415 5.470375 5.773002 5.089446 4.946041 20 H 6.053189 6.268787 6.373462 5.648795 5.690953 21 C 4.182204 5.052663 4.933842 4.921666 5.238873 22 H 4.660105 5.544823 5.255717 5.331644 5.791010 23 O 3.572753 3.014499 3.293412 2.429348 2.620150 24 H 3.446055 2.703552 2.393839 2.138536 3.036763 25 H 2.493693 3.333960 2.908193 3.492102 4.181808 26 O 2.062055 1.416501 2.068161 2.389176 2.572777 27 C 3.460319 1.521874 2.149912 2.543540 2.837602 28 H 4.161784 2.179231 2.487568 2.842225 3.282465 29 H 3.243899 2.145125 2.489024 3.478435 3.795806 30 H 4.197541 2.160959 3.062452 2.780758 2.635788 31 C 2.142301 3.490636 3.660819 4.750751 4.931852 32 H 2.480222 3.420603 3.597785 4.842959 5.048533 33 H 2.477665 4.375133 4.341273 5.637632 5.904885 34 H 3.050442 3.948697 4.359504 5.022388 4.968185 35 O 4.647959 2.437042 2.716160 1.413854 2.077844 36 H 5.133122 2.730589 3.187811 1.953211 2.257859 37 Cl 4.997590 6.356226 6.255921 6.464412 6.683794 38 H 5.787298 4.393886 4.410366 3.066185 3.525387 39 Br 5.904425 5.721321 5.454658 4.876995 5.398956 40 O 3.000726 4.967059 4.390898 5.518204 6.173876 41 C 3.761962 5.459952 4.681209 5.873064 6.688509 42 H 4.555959 5.959020 5.248849 6.108674 6.888186 43 H 4.388675 6.299091 5.458044 6.842186 7.679694 44 H 3.340107 4.781465 3.890493 5.215508 6.130874 45 H 3.770284 5.787224 5.289332 6.305830 6.876078 11 12 13 14 15 11 C 0.000000 12 C 1.522330 0.000000 13 H 2.157954 1.091712 0.000000 14 C 2.377923 1.521992 2.135758 0.000000 15 H 3.349236 2.198938 2.425884 1.082556 0.000000 16 C 2.364265 2.346848 2.700726 1.520937 2.174220 17 H 2.913221 2.694811 2.594034 2.095322 2.332855 18 C 3.571752 3.771753 4.211600 2.672061 3.155197 19 H 4.137022 4.454850 4.698136 3.510286 3.895914 20 H 4.347090 4.233235 4.671001 2.863575 3.037565 21 C 3.736564 4.338721 5.027592 3.452226 4.195190 22 H 3.994978 4.419128 5.256178 3.439957 4.155673 23 O 1.438841 2.339438 2.789430 2.348991 3.278189 24 H 1.096411 2.150946 3.039040 2.810698 3.854479 25 H 2.549096 3.690075 4.529741 3.585323 4.633739 26 O 2.971364 4.394787 4.606442 4.978953 5.906430 27 C 3.893955 5.114220 5.169966 6.227328 7.108025 28 H 4.201200 5.263422 5.333456 6.529500 7.387666 29 H 4.680507 6.016187 6.149184 7.019229 7.949282 30 H 4.231153 5.302780 5.136486 6.418362 7.197300 31 C 5.135362 6.593722 6.899889 6.891107 7.834395 32 H 5.496533 6.980527 7.240839 7.481359 8.442085 33 H 5.845161 7.303489 7.709935 7.459849 8.418736 34 H 5.430878 6.791900 6.959634 7.018731 7.873944 35 O 2.327403 2.841674 2.927117 4.288056 5.027507 36 H 3.165853 3.629314 3.486072 5.095579 5.761155 37 Cl 5.434956 6.090644 6.692025 5.128215 5.725082 38 H 2.186029 1.084194 1.766213 2.196663 2.707200 39 Br 3.378766 2.882069 3.824054 1.964557 2.471882 40 O 4.713387 5.805530 6.657126 5.440557 6.397920 41 C 4.952218 5.878976 6.861057 5.551707 6.498464 42 H 4.968297 5.637932 6.655866 5.095775 5.944924 43 H 6.000169 6.946447 7.935358 6.624387 7.554498 44 H 4.423947 5.413381 6.404420 5.356375 6.361821 45 H 5.440985 6.446559 7.271196 5.895935 6.773566 16 17 18 19 20 16 C 0.000000 17 H 1.093127 0.000000 18 C 1.514676 2.125635 0.000000 19 H 2.120435 2.270189 1.088635 0.000000 20 H 2.165816 2.643741 1.087888 1.756866 0.000000 21 C 2.538235 3.418021 1.539207 2.139846 2.157487 22 H 2.988002 3.986896 2.170478 3.018424 2.383378 23 O 1.430999 2.050871 2.351583 2.756344 3.294759 24 H 2.979687 3.763511 3.909423 4.615373 4.631256 25 H 3.069907 4.023566 3.152742 3.755480 3.970085 26 O 4.089216 4.361431 4.647966 4.615717 5.720598 27 C 5.791119 5.977351 6.706327 6.807498 7.718373 28 H 6.334246 6.557718 7.364067 7.580906 8.323396 29 H 6.462396 6.705462 7.199060 7.239320 8.246266 30 H 5.895946 5.880096 6.866992 6.840573 7.877790 31 C 5.781713 6.118672 5.770799 5.516535 6.825509 32 H 6.485849 6.792501 6.653564 6.448410 7.724632 33 H 6.339292 6.773532 6.103634 5.859701 7.101320 34 H 5.769571 5.930578 5.716161 5.268809 6.764915 35 O 4.549141 4.785399 5.862498 6.314495 6.629033 36 H 5.276506 5.370713 6.608881 6.960562 7.405482 37 Cl 4.066559 4.711419 2.700848 2.690744 3.005857 38 H 3.328088 3.740438 4.658123 5.437501 5.014628 39 Br 2.939584 3.837971 3.335494 4.410277 3.246423 40 O 4.787111 5.726706 4.215126 4.633951 4.853329 41 C 5.281973 6.325470 4.875009 5.529530 5.345983 42 H 4.989808 6.066770 4.511769 5.296715 4.782684 43 H 6.351897 7.388853 5.859373 6.462127 6.284538 44 H 5.230957 6.263024 5.136847 5.833736 5.701808 45 H 5.147171 6.048572 4.303218 4.624513 4.824474 21 22 23 24 25 21 C 0.000000 22 H 1.083379 0.000000 23 O 2.646430 3.213899 0.000000 24 H 3.672725 3.706665 2.064937 0.000000 25 H 2.209355 2.381271 2.182811 2.034754 0.000000 26 O 4.419108 5.132692 2.721881 3.274688 3.131067 27 C 6.536600 7.058588 4.444483 4.090171 4.813221 28 H 7.190294 7.589880 5.037254 4.282750 5.322709 29 H 6.853046 7.402195 5.061822 4.743794 5.100749 30 H 6.909173 7.532529 4.653414 4.674138 5.433422 31 C 5.130061 5.911257 4.565178 5.176060 4.167727 32 H 6.044045 6.766925 5.172983 5.513754 4.803418 33 H 5.248995 5.969846 5.202478 5.747140 4.428635 34 H 5.302857 6.211468 4.683002 5.668094 4.707724 35 O 6.007053 6.232680 3.608840 2.625376 4.417106 36 H 6.810972 7.109640 4.322456 3.547082 5.233244 37 Cl 1.797947 2.335103 4.214273 5.380999 3.638880 38 H 5.069338 4.958241 3.278371 2.405097 4.198839 39 Br 3.413781 2.794307 3.482391 3.115702 3.492285 40 O 2.725230 2.739777 4.132317 4.124125 2.167183 41 C 3.435101 2.990368 4.712142 4.120080 2.579574 42 H 3.164050 2.418014 4.705707 4.170921 2.801898 43 H 4.371014 3.915467 5.771575 5.135293 3.619766 44 H 3.847806 3.463070 4.478302 3.474299 2.348095 45 H 2.784185 2.810807 4.682459 4.935788 2.932124 26 27 28 29 30 26 O 0.000000 27 C 2.399803 0.000000 28 H 3.358883 1.092990 0.000000 29 H 2.630795 1.089090 1.762421 0.000000 30 H 2.675705 1.095220 1.781922 1.772644 0.000000 31 C 2.391580 3.939899 4.923389 3.438082 4.257818 32 H 2.639676 3.452544 4.381616 2.718365 3.801064 33 H 3.340585 4.886745 5.805034 4.301324 5.297362 34 H 2.658033 4.343358 5.405923 3.951580 4.394871 35 O 3.642556 2.916916 2.656136 3.928204 3.234028 36 H 3.942789 2.699161 2.280711 3.753254 2.816509 37 Cl 5.445888 7.745821 8.519486 7.880686 8.076702 38 H 5.103612 5.466350 5.404717 6.387611 5.757635 39 Br 5.911949 7.152841 7.352099 7.814382 7.597870 40 O 4.474030 6.267197 6.846524 6.215873 6.964198 41 C 5.311401 6.755715 7.135001 6.772049 7.569612 42 H 5.837258 7.348326 7.699623 7.496012 8.106322 43 H 6.139908 7.495504 7.851695 7.392314 8.358626 44 H 4.883918 6.011230 6.274758 6.062372 6.895111 45 H 5.144414 7.086916 7.724760 7.007104 7.722935 31 32 33 34 35 31 C 0.000000 32 H 1.088778 0.000000 33 H 1.089086 1.769225 0.000000 34 H 1.089877 1.768587 1.769684 0.000000 35 O 5.909205 5.837379 6.773737 6.278179 0.000000 36 H 6.157656 5.949634 7.090049 6.467368 0.957830 37 Cl 5.431457 6.473384 5.263162 5.470748 7.650662 38 H 7.305504 7.606703 7.991143 7.611140 2.828089 39 Br 7.511629 8.130970 7.861644 7.851883 5.227116 40 O 4.325322 5.085865 4.030553 4.971963 6.446394 41 C 5.461409 6.070270 5.212398 6.212477 6.537535 42 H 6.243589 6.915985 6.065361 6.895390 6.733217 43 H 5.968954 6.530624 5.549869 6.776787 7.464249 44 H 5.296958 5.748309 5.195486 6.132409 5.726631 45 H 4.753818 5.610640 4.321685 5.281230 7.300673 36 37 38 39 40 36 H 0.000000 37 Cl 8.399526 0.000000 38 H 3.633607 6.859241 0.000000 39 Br 6.154754 5.017914 2.937709 0.000000 40 O 7.212631 3.077262 6.267625 4.892030 0.000000 41 C 7.370778 4.058615 6.104373 4.552319 1.430483 42 H 7.627106 3.881880 5.824273 3.834727 2.090569 43 H 8.269918 4.684439 7.125870 5.523943 2.066123 44 H 6.543467 4.796087 5.527156 4.444298 2.033778 45 H 8.067701 2.563826 6.965020 5.307461 0.962424 41 42 43 44 45 41 C 0.000000 42 H 1.090604 0.000000 43 H 1.087838 1.781982 0.000000 44 H 1.086956 1.782181 1.774255 0.000000 45 H 1.975213 2.378302 2.320036 2.842197 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093837 1.307748 0.075814 2 6 0 -1.083651 1.999455 -0.501767 3 1 0 -1.072549 1.848951 -1.584092 4 1 0 -0.942984 3.070151 -0.354995 5 6 0 -2.438317 1.568442 0.064632 6 1 0 -2.356758 1.476410 1.152200 7 6 0 -2.977464 -0.800622 0.352463 8 1 0 -2.630592 -0.562828 1.366452 9 6 0 -2.101566 -1.943848 -0.189644 10 1 0 -2.336804 -2.095889 -1.249301 11 6 0 -0.614778 -1.644413 -0.061257 12 6 0 0.327784 -2.765839 -0.475344 13 1 0 -0.071760 -3.292434 -1.344192 14 6 0 1.579109 -2.011662 -0.901796 15 1 0 2.236975 -2.576635 -1.549829 16 6 0 0.966300 -0.813409 -1.610248 17 1 0 0.710006 -1.168525 -2.611812 18 6 0 1.669797 0.520734 -1.749530 19 1 0 1.240642 1.038768 -2.605447 20 1 0 2.733466 0.394599 -1.939789 21 6 0 1.479235 1.417132 -0.512876 22 1 0 2.205127 1.168054 0.251813 23 8 0 -0.253718 -0.542521 -0.913158 24 1 0 -0.407135 -1.359707 0.976984 25 1 0 -0.021256 0.636957 0.908780 26 8 0 -2.801449 0.319874 -0.496055 27 6 0 -4.452292 -1.172897 0.401390 28 1 0 -4.639909 -2.002599 1.087700 29 1 0 -5.029400 -0.317369 0.749433 30 1 0 -4.807224 -1.448169 -0.597487 31 6 0 -3.508178 2.593218 -0.267809 32 1 0 -4.470509 2.268477 0.124490 33 1 0 -3.263385 3.561223 0.167106 34 1 0 -3.595559 2.709177 -1.347972 35 8 0 -2.296533 -3.132143 0.551252 36 1 0 -3.134082 -3.526304 0.305108 37 17 0 1.849322 3.108535 -0.997443 38 1 0 0.499298 -3.487073 0.315783 39 35 0 2.685816 -1.554798 0.655753 40 8 0 0.365391 2.634055 1.656301 41 6 0 0.963492 2.059734 2.821939 42 1 0 1.957209 1.666223 2.604929 43 1 0 1.028553 2.812055 3.604992 44 1 0 0.311028 1.254542 3.149701 45 1 0 0.886187 3.388029 1.362102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2777946 0.2293209 0.1555695 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.1422138788 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.0954613832 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.16D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000669 -0.001142 0.008131 Ang= 0.94 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23587248. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2125 1680. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2497 474. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72691804 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007055 -0.000039147 0.000039307 2 6 0.000036823 -0.000071318 -0.000071835 3 1 -0.000027089 0.000026921 0.000167878 4 1 0.000020528 0.000019167 -0.000007579 5 6 -0.000027595 -0.000171130 0.000055565 6 1 0.000137693 -0.000069904 -0.000038793 7 6 -0.000508621 -0.000216898 0.000277677 8 1 -0.000433933 -0.000366900 -0.000983313 9 6 -0.000219942 -0.000109296 0.000123962 10 1 -0.000028619 0.000043561 0.000111911 11 6 -0.000069574 -0.000032783 0.000032419 12 6 0.000001367 0.000028036 -0.000023933 13 1 -0.000004298 -0.000027548 -0.000057992 14 6 -0.000043927 -0.000021788 0.000081399 15 1 0.000174968 -0.000102032 -0.000156609 16 6 -0.000029235 -0.000053552 0.000047758 17 1 -0.000044791 -0.000054761 -0.000163163 18 6 0.000024880 0.000011479 0.000115373 19 1 -0.000040389 0.000058392 -0.000107855 20 1 0.000033955 -0.000016367 0.000025169 21 6 -0.000021306 0.000019097 0.000058630 22 1 -0.000048791 -0.000044526 0.000020870 23 8 -0.000085350 0.000033175 0.000003406 24 1 -0.000052441 0.000072175 0.000100595 25 1 0.000133197 0.000097515 -0.000175832 26 8 -0.000150515 -0.000685960 0.000425101 27 6 0.000478428 -0.001224230 -0.000768763 28 1 0.000453350 0.001800490 -0.001372988 29 1 -0.000148699 -0.000068385 -0.000178232 30 1 0.000381354 0.000745642 0.002319410 31 6 0.000071032 -0.000581662 0.000258646 32 1 0.000118394 -0.000029667 0.000050220 33 1 -0.000072279 0.000595899 0.000263275 34 1 -0.000086373 0.000175419 -0.000639182 35 8 -0.000530561 -0.000361050 -0.000283697 36 1 0.000636709 0.000587145 0.000236672 37 17 -0.000058242 -0.000059202 0.000100568 38 1 0.000028189 0.000017504 0.000001168 39 35 0.000128308 0.000105740 0.000123456 40 8 -0.000029762 -0.000047468 -0.000049966 41 6 -0.000004489 -0.000129818 0.000035836 42 1 -0.000111914 0.000048697 -0.000045811 43 1 -0.000031847 -0.000010778 0.000158843 44 1 0.000057924 0.000150948 0.000006496 45 1 0.000000538 -0.000040830 -0.000116066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319410 RMS 0.000378644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00029 0.00074 0.00088 0.00102 Eigenvalues --- 0.00168 0.00182 0.00195 0.00261 0.00282 Eigenvalues --- 0.00328 0.00383 0.00417 0.00483 0.00532 Eigenvalues --- 0.00679 0.00759 0.00906 0.00972 0.01215 Eigenvalues --- 0.01243 0.01513 0.01722 0.01850 0.02122 Eigenvalues --- 0.02340 0.02423 0.02532 0.02624 0.03114 Eigenvalues --- 0.03188 0.03263 0.03975 0.04060 0.04209 Eigenvalues --- 0.04586 0.04887 0.04906 0.04989 0.05102 Eigenvalues --- 0.05350 0.05558 0.05605 0.05747 0.05904 Eigenvalues --- 0.06121 0.06152 0.06296 0.06416 0.06483 Eigenvalues --- 0.06796 0.07058 0.07369 0.07932 0.08253 Eigenvalues --- 0.09070 0.09280 0.09590 0.09890 0.10082 Eigenvalues --- 0.10526 0.10788 0.11244 0.11336 0.11769 Eigenvalues --- 0.12760 0.13056 0.13406 0.13440 0.14077 Eigenvalues --- 0.14818 0.14890 0.15834 0.16228 0.17483 Eigenvalues --- 0.18132 0.18515 0.19120 0.19183 0.19548 Eigenvalues --- 0.20952 0.23623 0.24125 0.25395 0.27656 Eigenvalues --- 0.29741 0.30871 0.32352 0.34530 0.35562 Eigenvalues --- 0.38165 0.40593 0.44412 0.49059 0.49757 Eigenvalues --- 0.51493 0.53023 0.57163 0.58525 0.61171 Eigenvalues --- 0.63557 0.65939 0.67473 0.68397 0.72848 Eigenvalues --- 0.73205 0.73533 0.75699 0.76696 0.78887 Eigenvalues --- 0.80998 0.81029 0.81986 0.83581 0.84018 Eigenvalues --- 0.84189 0.84884 0.85353 0.86227 0.87352 Eigenvalues --- 0.87814 0.89073 0.91072 0.92022 0.93015 Eigenvalues --- 0.95583 0.98905 1.18000 1.20151 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54414 0.45293 -0.26667 -0.21376 -0.21108 Z43 Z45 X4 Z23 Z3 1 -0.19658 -0.16152 -0.15051 -0.13608 0.13207 RFO step: Lambda0=2.716699008D-09 Lambda=-4.00019151D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 TrRot= -0.002744 0.000811 0.001387 -0.413051 -0.000878 0.413233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48829 -0.00001 0.00000 0.00411 0.00080 -0.48750 Y1 2.50092 -0.00004 0.00000 -0.00121 -0.00044 2.50048 Z1 0.13996 0.00004 0.00000 0.00142 0.00154 0.14150 X2 -2.89480 0.00004 0.00000 -0.00242 -0.00488 -2.89968 Y2 3.23782 -0.00007 0.00000 -0.00605 -0.00615 3.23167 Z2 -1.09164 -0.00007 0.00000 0.01083 0.00875 -1.08289 X3 -2.69655 -0.00003 0.00000 -0.00742 -0.00819 -2.70474 Y3 2.94609 0.00003 0.00000 0.00207 0.00129 2.94738 Z3 -3.12638 0.00017 0.00000 0.00965 0.00782 -3.11856 X4 -3.12549 0.00002 0.00000 -0.00873 -0.01176 -3.13726 Y4 5.26960 0.00002 0.00000 -0.00740 -0.00745 5.26215 Z4 -0.84655 -0.00001 0.00000 0.01778 0.01479 -0.83176 X5 -5.24730 -0.00003 0.00000 0.00344 0.00046 -5.24684 Y5 1.85529 -0.00017 0.00000 -0.01470 -0.01489 1.84040 Z5 -0.13418 0.00006 0.00000 0.01242 0.00894 -0.12524 X6 -5.16882 0.00014 0.00000 0.02138 0.01677 -5.15205 Y6 1.74278 -0.00007 0.00000 -0.04063 -0.04007 1.70271 Z6 1.92957 -0.00004 0.00000 0.01207 0.00872 1.93828 X7 -5.21789 -0.00051 0.00000 -0.01699 -0.01957 -5.23746 Y7 -2.73005 -0.00022 0.00000 -0.01605 -0.01604 -2.74608 Z7 0.45759 0.00028 0.00000 -0.03333 -0.03518 0.42240 X8 -4.79108 -0.00043 0.00000 -0.03266 -0.03691 -4.82799 Y8 -2.12033 -0.00037 0.00000 -0.02723 -0.02646 -2.14679 Z8 2.39391 -0.00098 0.00000 -0.02942 -0.03115 2.36275 X9 -3.04973 -0.00022 0.00000 -0.00689 -0.00846 -3.05819 Y9 -4.45109 -0.00011 0.00000 -0.00743 -0.00733 -4.45842 Z9 -0.43321 0.00012 0.00000 -0.02322 -0.02272 -0.45592 X10 -3.30501 -0.00003 0.00000 0.01035 0.01048 -3.29453 Y10 -4.85459 0.00004 0.00000 -0.00089 -0.00155 -4.85615 Z10 -2.44865 0.00011 0.00000 -0.02695 -0.02650 -2.47515 X11 -0.46812 -0.00007 0.00000 -0.01262 -0.01473 -0.48284 Y11 -3.23860 -0.00003 0.00000 -0.00035 0.00035 -3.23824 Z11 -0.06152 0.00003 0.00000 0.00199 0.00413 -0.05739 X12 1.79952 0.00000 0.00000 -0.00213 -0.00344 1.79608 Y12 -4.88761 0.00003 0.00000 0.00297 0.00386 -4.88375 Z12 -0.70531 -0.00002 0.00000 0.02534 0.02990 -0.67541 X13 1.38892 0.00000 0.00000 0.01189 0.01212 1.40104 Y13 -6.04845 -0.00003 0.00000 -0.00810 -0.00786 -6.05631 Z13 -2.36060 -0.00006 0.00000 0.02890 0.03355 -2.32704 X14 3.80512 -0.00004 0.00000 -0.00202 -0.00310 3.80201 Y14 -2.95478 -0.00002 0.00000 0.00336 0.00438 -2.95041 Z14 -1.42226 0.00008 0.00000 0.02691 0.03240 -1.38986 X15 5.32843 0.00017 0.00000 0.00488 0.00483 5.33326 Y15 -3.71251 -0.00010 0.00000 0.00021 0.00110 -3.71141 Z15 -2.55821 -0.00016 0.00000 0.03753 0.04452 -2.51370 X16 2.22381 -0.00003 0.00000 0.00131 0.00105 2.22486 Y16 -1.03923 -0.00005 0.00000 -0.00599 -0.00578 -1.04501 Z16 -2.86824 0.00005 0.00000 0.01056 0.01410 -2.85414 X17 2.01376 -0.00004 0.00000 0.00869 0.01011 2.02387 Y17 -1.82399 -0.00005 0.00000 -0.01674 -0.01723 -1.84122 Z17 -4.76750 -0.00016 0.00000 0.01382 0.01748 -4.75002 X18 2.93841 0.00002 0.00000 -0.00064 -0.00118 2.93723 Y18 1.72098 0.00001 0.00000 -0.00672 -0.00648 1.71450 Z18 -3.12024 0.00012 0.00000 -0.00159 0.00156 -3.11868 X19 2.01005 -0.00004 0.00000 -0.00171 -0.00104 2.00902 Y19 2.46594 0.00006 0.00000 -0.01528 -0.01579 2.45014 Z19 -4.79814 -0.00011 0.00000 -0.00491 -0.00277 -4.80091 X20 4.96490 0.00003 0.00000 -0.00074 -0.00112 4.96378 Y20 1.95800 -0.00002 0.00000 -0.00692 -0.00640 1.95160 Z20 -3.37223 0.00003 0.00000 -0.00321 0.00148 -3.37075 X21 2.06515 -0.00002 0.00000 -0.00121 -0.00387 2.06128 Y21 3.30592 0.00002 0.00000 0.00219 0.00307 3.30899 Z21 -0.84301 0.00006 0.00000 -0.00832 -0.00644 -0.84945 X22 3.42823 -0.00005 0.00000 0.00186 -0.00200 3.42623 Y22 3.18501 -0.00004 0.00000 0.01250 0.01417 3.19918 Z22 0.67974 0.00002 0.00000 -0.01075 -0.00773 0.67201 X23 -0.20564 -0.00009 0.00000 -0.00268 -0.00388 -0.20951 Y23 -1.07033 0.00003 0.00000 -0.00112 -0.00094 -1.07127 Z23 -1.68102 0.00000 0.00000 0.00231 0.00391 -1.67711 X24 -0.31994 -0.00005 0.00000 -0.03480 -0.03861 -0.35855 Y24 -2.60408 0.00007 0.00000 0.00335 0.00477 -2.59931 Z24 1.90527 0.00010 0.00000 0.00349 0.00551 1.91078 X25 -0.48834 0.00013 0.00000 0.01584 0.01148 -0.47686 Y25 1.23332 0.00010 0.00000 0.00086 0.00219 1.23551 Z25 1.72900 -0.00018 0.00000 0.00307 0.00364 1.73264 X26 -5.30343 -0.00015 0.00000 -0.00796 -0.00963 -5.31306 Y26 -0.60970 -0.00069 0.00000 -0.00447 -0.00505 -0.61475 Z26 -1.17400 0.00043 0.00000 -0.01657 -0.01924 -1.19324 X27 -7.76358 0.00048 0.00000 -0.00942 -0.01172 -7.77530 Y27 -4.06771 -0.00122 0.00000 -0.01604 -0.01651 -4.08422 Z27 0.42469 -0.00077 0.00000 -0.05000 -0.05342 0.37126 X28 -7.81128 0.00045 0.00000 -0.00677 -0.00985 -7.82113 Y28 -5.66212 0.00180 0.00000 0.01276 0.01275 -5.64937 Z28 1.73681 -0.00137 0.00000 -0.03388 -0.03679 1.70002 X29 -9.23644 -0.00015 0.00000 -0.02408 -0.02705 -9.26348 Y29 -2.74605 -0.00007 0.00000 -0.01758 -0.01813 -2.76419 Z29 0.99004 -0.00018 0.00000 -0.08313 -0.08822 0.90182 X30 -8.19016 0.00038 0.00000 0.00811 0.00746 -8.18269 Y30 -4.74956 0.00075 0.00000 -0.04386 -0.04507 -4.79463 Z30 -1.48231 0.00232 0.00000 -0.03074 -0.03424 -1.51655 X31 -7.62892 0.00007 0.00000 -0.00224 -0.00489 -7.63381 Y31 3.25631 -0.00058 0.00000 0.00306 0.00218 3.25849 Z31 -0.90705 0.00026 0.00000 0.05292 0.04702 -0.86002 X32 -9.29085 0.00012 0.00000 0.00454 0.00156 -9.28930 Y32 2.23992 -0.00003 0.00000 -0.01431 -0.01526 2.22466 Z32 -0.24508 0.00005 0.00000 0.04217 0.03530 -0.20978 X33 -7.65282 -0.00007 0.00000 -0.00210 -0.00578 -7.65860 Y33 5.15109 0.00060 0.00000 -0.01141 -0.01199 5.13910 Z33 -0.10398 0.00026 0.00000 0.09884 0.09226 -0.01173 X34 -7.72942 -0.00009 0.00000 -0.01551 -0.01654 -7.74597 Y34 3.41032 0.00018 0.00000 0.05196 0.05033 3.46065 Z34 -2.95839 -0.00064 0.00000 0.05284 0.04678 -2.91161 X35 -2.95790 -0.00053 0.00000 -0.01131 -0.01361 -2.97151 Y35 -6.70639 -0.00036 0.00000 -0.01174 -0.01112 -6.71751 Z35 0.99637 -0.00028 0.00000 -0.03065 -0.02928 0.96709 X36 -4.29457 0.00064 0.00000 -0.01444 -0.01612 -4.31069 Y36 -7.80682 0.00059 0.00000 -0.00485 -0.00467 -7.81149 Z36 0.46856 0.00024 0.00000 -0.03011 -0.02943 0.43913 X37 2.04563 -0.00006 0.00000 -0.01300 -0.01548 2.03016 Y37 6.56784 -0.00006 0.00000 -0.00254 -0.00200 6.56584 Z37 -1.79348 0.00010 0.00000 -0.02107 -0.02036 -1.81385 X38 2.35183 0.00003 0.00000 -0.00832 -0.01066 2.34117 Y38 -6.12139 0.00002 0.00000 0.01298 0.01452 -6.10687 Z38 0.83431 0.00000 0.00000 0.03620 0.04163 0.87594 X39 5.47292 0.00013 0.00000 -0.01795 -0.02173 5.45120 Y39 -1.59518 0.00011 0.00000 0.02046 0.02284 -1.57234 Z39 1.60303 0.00012 0.00000 0.02872 0.03505 1.63808 X40 -0.73941 -0.00003 0.00000 0.01304 0.00689 -0.73252 Y40 5.08709 -0.00005 0.00000 0.00436 0.00613 5.09321 Z40 3.09193 -0.00005 0.00000 -0.00207 -0.00306 3.08887 X41 0.49190 0.00000 0.00000 0.06290 0.05506 0.54696 Y41 4.31954 -0.00013 0.00000 0.03156 0.03436 4.35390 Z41 5.37275 0.00004 0.00000 -0.01495 -0.01465 5.35810 X42 2.51111 -0.00011 0.00000 0.06585 0.05832 2.56942 Y42 4.03391 0.00005 0.00000 0.06437 0.06742 4.10133 Z42 5.07492 -0.00005 0.00000 -0.04470 -0.04269 5.03223 X43 0.19792 -0.00003 0.00000 0.06242 0.05315 0.25107 Y43 5.74487 -0.00001 0.00000 0.03152 0.03478 5.77966 Z43 6.82464 0.00016 0.00000 -0.01458 -0.01503 6.80961 X44 -0.38246 0.00006 0.00000 0.09912 0.09111 -0.29135 Y44 2.55706 0.00015 0.00000 0.01774 0.02061 2.57766 Z44 5.96288 0.00001 0.00000 0.00567 0.00592 5.96881 X45 -0.08737 0.00000 0.00000 -0.00983 -0.01583 -0.10320 Y45 6.69767 -0.00004 0.00000 0.00788 0.00956 6.70723 Z45 2.55471 -0.00012 0.00000 -0.02675 -0.02780 2.52691 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.092257 0.001800 NO RMS Displacement 0.025645 0.001200 NO Predicted change in Energy=-1.082663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257972 1.323197 0.074878 2 6 0 -1.534445 1.710126 -0.573038 3 1 0 -1.431289 1.559685 -1.650268 4 1 0 -1.660165 2.784608 -0.440148 5 6 0 -2.776508 0.973898 -0.066273 6 1 0 -2.726347 0.901037 1.025695 7 6 0 -2.771546 -1.453165 0.223526 8 1 0 -2.554863 -1.136033 1.250316 9 6 0 -1.618322 -2.359296 -0.241263 10 1 0 -1.743388 -2.569761 -1.309795 11 6 0 -0.255510 -1.713604 -0.030369 12 6 0 0.950445 -2.584367 -0.357412 13 1 0 0.741399 -3.204860 -1.231419 14 6 0 2.011938 -1.561289 -0.735482 15 1 0 2.822240 -1.963995 -1.330191 16 6 0 1.177343 -0.552995 -1.510346 17 1 0 1.070986 -0.974333 -2.513605 18 6 0 1.554313 0.907274 -1.650336 19 1 0 1.063127 1.296559 -2.540532 20 1 0 2.626720 1.032744 -1.783723 21 6 0 1.090781 1.751045 -0.449508 22 1 0 1.813082 1.692932 0.355614 23 8 0 -0.110870 -0.566890 -0.887488 24 1 0 -0.189735 -1.375493 1.011141 25 1 0 -0.252344 0.653805 0.916874 26 8 0 -2.811549 -0.325311 -0.631433 27 6 0 -4.114510 -2.161276 0.196464 28 1 0 -4.138766 -2.989519 0.899611 29 1 0 -4.902025 -1.462744 0.477225 30 1 0 -4.330095 -2.537208 -0.802524 31 6 0 -4.039639 1.724320 -0.455104 32 1 0 -4.915684 1.177239 -0.111011 33 1 0 -4.052755 2.719494 -0.006205 34 1 0 -4.098990 1.831299 -1.540759 35 8 0 -1.572454 -3.554755 0.511764 36 1 0 -2.281120 -4.133662 0.232375 37 17 0 1.074312 3.474495 -0.959846 38 1 0 1.238894 -3.231617 0.463529 39 35 0 2.884649 -0.832044 0.866835 40 8 0 -0.387635 2.695213 1.634558 41 6 0 0.289438 2.303984 2.835386 42 1 0 1.359679 2.170330 2.662940 43 1 0 0.132859 3.058463 3.603492 44 1 0 -0.154176 1.364041 3.158556 45 1 0 -0.054610 3.549312 1.337183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482866 0.000000 3 H 2.099697 1.092565 0.000000 4 H 2.089765 1.089944 1.737013 0.000000 5 C 2.546558 1.530217 2.159120 2.159786 0.000000 6 H 2.678647 2.152023 3.044959 2.614055 1.095546 7 C 3.748111 3.488745 3.792712 4.431067 2.444309 8 H 3.564432 3.530792 4.116152 4.362291 2.496867 9 C 3.938433 4.083786 4.168776 5.147918 3.533016 10 H 4.390775 4.347862 4.155197 5.425172 3.895023 11 C 3.038626 3.694874 3.836790 4.730211 3.685022 12 C 4.112932 4.966270 4.951495 5.970597 5.161027 13 H 4.817516 5.456191 5.253275 6.501335 5.585271 14 C 3.758914 4.827564 4.736362 5.697226 5.459325 15 H 4.718852 5.749187 5.532746 6.590399 6.447844 16 C 2.844848 3.654320 3.359755 4.509586 4.477688 17 H 3.707428 4.214307 3.664420 5.088030 4.958654 18 C 2.536480 3.368318 3.056053 3.914308 4.611909 19 H 2.930253 3.284729 2.661562 3.747295 4.579177 20 H 3.443866 4.386331 4.094254 4.821992 5.669918 21 C 1.509030 2.628450 2.799872 2.938715 3.963175 22 H 2.122447 3.473993 3.816708 3.726719 4.664691 23 O 2.126080 2.703746 2.616804 3.719270 3.186541 24 H 2.857302 3.720069 4.152087 4.644873 3.656755 25 H 1.075675 2.231465 2.966606 2.892022 2.727717 26 O 3.120450 2.403624 2.548795 3.321728 1.417243 27 C 5.198963 4.715572 4.945265 5.557954 3.418859 28 H 5.860057 5.571162 5.876017 6.424871 4.300855 29 H 5.430523 4.744550 5.070239 5.421369 3.278787 30 H 5.679326 5.090007 5.089821 5.965029 3.909420 31 C 3.839634 2.508009 2.873850 2.605059 1.519810 32 H 4.663704 3.454015 3.828393 3.645597 2.149284 33 H 4.044329 2.771644 3.304571 2.432496 2.163220 34 H 4.197841 2.743731 2.683728 2.840425 2.158287 35 O 5.070814 5.375613 5.554441 6.411035 4.721502 36 H 5.821962 5.946097 6.056464 6.978562 5.140211 37 Cl 2.733810 3.173047 3.228190 2.867645 4.677635 38 H 4.810196 5.760790 5.878315 6.739150 5.838707 39 Br 3.892085 5.297570 5.539268 5.953462 6.015049 40 O 2.081307 2.675640 3.628873 2.435514 3.400363 41 C 2.980269 3.911083 4.861684 3.842013 4.425921 42 H 3.167411 4.365695 5.173602 4.373322 5.097852 43 H 3.951583 4.694818 5.682859 4.431811 5.126110 44 H 3.085695 3.993709 4.979366 4.151708 4.174729 45 H 2.567168 3.036686 3.844310 2.514255 4.001396 6 7 8 9 10 6 H 0.000000 7 C 2.487526 0.000000 8 H 2.056579 1.096277 0.000000 9 C 3.669152 1.538514 2.144362 0.000000 10 H 4.297344 2.157537 3.044378 1.096219 0.000000 11 C 3.749221 2.542189 2.694580 1.522712 2.140961 12 C 5.251650 3.933233 4.119423 2.581223 2.857268 13 H 5.829084 4.186416 4.615668 2.695120 2.565864 14 C 5.622823 4.879867 4.997990 3.749647 3.930563 15 H 6.674236 5.827986 6.021443 4.589185 4.605684 16 C 4.876937 4.405717 4.678733 3.562168 3.555030 17 H 5.519366 4.741963 5.228769 3.783390 3.451847 18 C 5.048290 5.272199 5.429015 4.766716 4.804225 19 H 5.218671 5.468612 5.777359 5.083511 4.933526 20 H 6.046942 6.272963 6.384183 5.648496 5.683353 21 C 4.179618 5.063349 4.951297 4.927221 5.238509 22 H 4.656450 5.561852 5.280386 5.343347 5.795914 23 O 3.557499 3.016460 3.296548 2.429555 2.618196 24 H 3.408402 2.700392 2.389220 2.139450 3.037574 25 H 2.488706 3.356550 2.935352 3.505133 4.191974 26 O 2.063313 1.415843 2.064979 2.390213 2.576567 27 C 3.463002 1.518455 2.143415 2.542001 2.838643 28 H 4.140924 2.164894 2.463159 2.837501 3.285652 29 H 3.259119 2.145553 2.492706 3.478898 3.794195 30 H 4.211403 2.158009 3.054324 2.774956 2.636179 31 C 2.143664 3.487838 3.646181 4.752307 4.943926 32 H 2.482254 3.410025 3.574621 4.837008 5.053767 33 H 2.476078 4.370968 4.322917 5.637005 5.916819 34 H 3.055523 3.957590 4.356545 5.040188 4.997153 35 O 4.631380 2.436715 2.713080 1.413604 2.077861 36 H 5.116227 2.725005 3.177564 1.952436 2.261245 37 Cl 5.001007 6.361826 6.269983 6.465273 6.677944 38 H 5.754824 4.393645 4.404895 3.069424 3.532242 39 Br 5.874699 5.726445 5.461479 4.882328 5.401490 40 O 3.009876 4.988295 4.418479 5.530041 6.182817 41 C 3.786582 5.505234 4.736687 5.903516 6.713293 42 H 4.581188 6.012277 5.315184 6.149829 6.919546 43 H 4.413001 6.341492 5.509544 6.870291 7.703090 44 H 3.373357 4.837528 3.956646 5.250308 6.161701 45 H 3.774727 5.800582 5.311428 6.312554 6.877610 11 12 13 14 15 11 C 0.000000 12 C 1.522995 0.000000 13 H 2.158748 1.092062 0.000000 14 C 2.379434 1.521970 2.135779 0.000000 15 H 3.350341 2.198813 2.424748 1.082793 0.000000 16 C 2.364406 2.346745 2.701896 1.521058 2.174641 17 H 2.910769 2.693679 2.593816 2.095621 2.333836 18 C 3.573340 3.771984 4.212597 2.672112 3.155047 19 H 4.135313 4.454245 4.698943 3.510804 3.897515 20 H 4.350165 4.234118 4.670842 2.864572 3.037164 21 C 3.740585 4.338660 5.029359 3.449908 4.192263 22 H 4.004067 4.421294 5.258855 3.438021 4.151320 23 O 1.438933 2.340424 2.793482 2.349095 3.278876 24 H 1.096990 2.152748 3.040176 2.816483 3.860073 25 H 2.549883 3.681883 4.526807 3.572659 4.621174 26 O 2.970180 4.396706 4.612507 4.980411 5.908733 27 C 3.891496 5.112685 5.167955 6.225903 7.105498 28 H 4.191956 5.257787 5.329509 6.522617 7.381011 29 H 4.680885 6.017148 6.148387 7.020203 7.948728 30 H 4.228095 5.299477 5.133202 6.417032 7.194645 31 C 5.130239 6.593578 6.910702 6.891692 7.839313 32 H 5.484587 6.972938 7.242976 7.475389 8.439741 33 H 5.837124 7.299747 7.719005 7.459051 8.423394 34 H 5.442422 6.811403 6.991992 7.035735 7.896330 35 O 2.327678 2.839391 2.918052 4.286887 5.023610 36 H 3.166829 3.631966 3.484392 5.097470 5.761367 37 Cl 5.435874 6.089998 6.693158 5.127241 5.724472 38 H 2.186673 1.084472 1.766653 2.196638 2.707633 39 Br 3.382709 2.882804 3.824454 1.964902 2.472272 40 O 4.714563 5.799342 6.655780 5.430731 6.387586 41 C 4.964931 5.875957 6.862255 5.537006 6.479411 42 H 4.994767 5.647756 6.666406 5.089174 5.931005 43 H 6.010691 6.942531 7.935736 6.610578 7.536517 44 H 4.432991 5.401125 6.399125 5.330398 6.331171 45 H 5.441401 6.442344 7.269813 5.889380 6.766661 16 17 18 19 20 16 C 0.000000 17 H 1.093328 0.000000 18 C 1.514625 2.125861 0.000000 19 H 2.120184 2.271066 1.088695 0.000000 20 H 2.165640 2.642233 1.087930 1.757038 0.000000 21 C 2.538004 3.418855 1.539090 2.140025 2.157590 22 H 2.988337 3.987158 2.169805 3.017815 2.382146 23 O 1.430957 2.051109 2.351155 2.753773 3.294915 24 H 2.983840 3.764861 3.916145 4.617782 4.641475 25 H 3.064599 4.021222 3.149417 3.754632 3.965581 26 O 4.090915 4.363241 4.649535 4.613917 5.722487 27 C 5.788219 5.970148 6.705387 6.801154 7.717971 28 H 6.324995 6.546185 7.355160 7.567347 8.315689 29 H 6.460403 6.697796 7.199153 7.232126 8.247506 30 H 5.896609 5.877249 6.870917 6.841439 7.880646 31 C 5.789352 6.135034 5.778273 5.529033 6.832558 32 H 6.486666 6.800143 6.656070 6.454687 7.727011 33 H 6.350240 6.795891 6.117722 5.883860 7.114779 34 H 5.790119 5.962101 5.729368 5.285162 6.777307 35 O 4.545424 4.774852 5.861831 6.308570 6.629290 36 H 5.274393 5.362684 6.608039 6.954157 7.405626 37 Cl 4.066244 4.712351 2.701444 2.691115 3.008470 38 H 3.327910 3.739899 4.658147 5.436879 5.016072 39 Br 2.940025 3.838879 3.336341 4.411241 3.251064 40 O 4.784394 5.727163 4.214073 4.635981 4.851266 41 C 5.275992 6.322174 4.865430 5.523948 5.330583 42 H 4.986588 6.063734 4.498616 5.284652 4.761545 43 H 6.347039 7.386637 5.852423 6.459005 6.272557 44 H 5.219829 6.256391 5.123770 5.828035 5.680605 45 H 5.143446 6.046395 4.300495 4.621785 4.823141 21 22 23 24 25 21 C 0.000000 22 H 1.083197 0.000000 23 O 2.647378 3.217715 0.000000 24 H 3.680823 3.722395 2.065151 0.000000 25 H 2.207923 2.379241 2.183079 2.032450 0.000000 26 O 4.424085 5.141477 2.723525 3.267237 3.147292 27 C 6.543591 7.072241 4.443664 4.084729 4.833217 28 H 7.186183 7.592482 5.028598 4.267595 5.327136 29 H 6.863017 7.420630 5.061636 4.743243 5.127631 30 H 6.920956 7.548112 4.657385 4.667070 5.455909 31 C 5.130493 5.908688 4.568569 5.155626 4.167965 32 H 6.043299 6.764612 5.170216 5.487282 4.803881 33 H 5.252655 5.965970 5.207248 5.720737 4.422925 34 H 5.303866 6.210312 4.699274 5.663743 4.714142 35 O 6.014016 6.246957 3.608528 2.628778 4.429309 36 H 6.816484 7.122280 4.322724 3.547938 5.244454 37 Cl 1.797497 2.334562 4.212206 5.385628 3.638460 38 H 5.067789 4.959085 3.278396 2.405422 4.186384 39 Br 3.409261 2.790180 3.481535 3.125379 3.471452 40 O 2.724059 2.735584 4.132629 4.122919 2.168114 41 C 3.426138 2.973911 4.718257 4.134735 2.587916 42 H 3.152053 2.399424 4.718095 4.207373 2.819080 43 H 4.365062 3.903401 5.776806 5.146292 3.626111 44 H 3.836381 3.440169 4.483396 3.481049 2.353553 45 H 2.781717 2.810319 4.679256 4.937435 2.932528 26 27 28 29 30 26 O 0.000000 27 C 2.398726 0.000000 28 H 3.347179 1.086734 0.000000 29 H 2.625446 1.089474 1.758412 0.000000 30 H 2.688446 1.088935 1.771569 1.766163 0.000000 31 C 2.395889 3.940559 4.905645 3.430791 4.285520 32 H 2.637401 3.447043 4.357388 2.704759 3.823378 33 H 3.346990 4.885366 5.781066 4.294890 5.323904 34 H 2.671207 4.354175 5.403450 3.945611 4.436469 35 O 3.643016 2.916032 2.656290 3.932397 3.219836 36 H 3.940946 2.693123 2.281472 3.750052 2.796065 37 Cl 5.444841 7.747440 8.509832 7.884041 8.085353 38 H 5.104081 5.465884 5.400742 6.390617 5.753150 39 Br 5.911704 7.155730 7.347389 7.821884 7.599136 40 O 4.487052 6.288338 6.850351 6.245618 6.990035 41 C 5.343046 6.804205 7.167802 6.833773 7.616535 42 H 5.871989 7.403584 7.743789 7.562111 8.157443 43 H 6.168797 7.542788 7.882628 7.454188 8.404907 44 H 4.927429 6.073392 6.319278 6.141850 6.953287 45 H 5.146733 7.098932 7.721924 7.025501 7.739757 31 32 33 34 35 31 C 0.000000 32 H 1.088647 0.000000 33 H 1.091812 1.770362 0.000000 34 H 1.092526 1.771712 1.773664 0.000000 35 O 5.906816 5.827247 6.766564 6.293315 0.000000 36 H 6.154751 5.938393 7.082468 6.483010 0.956764 37 Cl 5.428662 6.471318 5.269371 5.458993 7.653847 38 H 7.298501 7.592558 7.977338 7.625175 2.830270 39 Br 7.498552 8.114098 7.842397 7.852459 5.234979 40 O 4.318154 5.084730 4.015694 4.960155 6.459610 41 C 5.468477 6.086386 5.205951 6.215494 6.571963 42 H 6.250901 6.932619 6.059733 6.898050 6.782446 43 H 5.971757 6.544029 5.537524 6.773315 7.496768 44 H 5.318380 5.779007 5.201143 6.153328 5.762949 45 H 4.735330 5.599468 4.298657 5.252725 7.311152 36 37 38 39 40 36 H 0.000000 37 Cl 8.400260 0.000000 38 H 3.641101 6.857479 0.000000 39 Br 6.163472 5.016010 2.937535 0.000000 40 O 7.223913 3.078230 6.256534 4.872246 0.000000 41 C 7.404506 4.048445 6.096725 4.521614 1.432995 42 H 7.674853 3.860940 5.833783 3.816514 2.094320 43 H 8.301709 4.677977 7.116726 5.495242 2.068711 44 H 6.581121 4.787947 5.506713 4.394228 2.036932 45 H 8.075025 2.560547 6.958262 5.296862 0.963755 41 42 43 44 45 41 C 0.000000 42 H 1.092253 0.000000 43 H 1.087999 1.782837 0.000000 44 H 1.088451 1.785356 1.775225 0.000000 45 H 1.978338 2.378957 2.326421 2.846528 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118244 1.303470 0.074759 2 6 0 -1.054424 2.011890 -0.492589 3 1 0 -1.051952 1.866009 -1.575369 4 1 0 -0.899459 3.080299 -0.342705 5 6 0 -2.411324 1.597088 0.080406 6 1 0 -2.320726 1.488190 1.166754 7 6 0 -2.998429 -0.760602 0.347338 8 1 0 -2.652799 -0.531963 1.362270 9 6 0 -2.136447 -1.914561 -0.193395 10 1 0 -2.369115 -2.061810 -1.254470 11 6 0 -0.645842 -1.634521 -0.058030 12 6 0 0.283582 -2.770659 -0.464080 13 1 0 -0.122206 -3.298497 -1.329715 14 6 0 1.544916 -2.036153 -0.895273 15 1 0 2.194364 -2.614115 -1.540733 16 6 0 0.947963 -0.833454 -1.609962 17 1 0 0.684167 -1.191058 -2.608911 18 6 0 1.670344 0.489455 -1.758844 19 1 0 1.243887 1.009946 -2.614694 20 1 0 2.730925 0.346490 -1.954600 21 6 0 1.500049 1.393530 -0.524969 22 1 0 2.228136 1.137987 0.235230 23 8 0 -0.266199 -0.540212 -0.911780 24 1 0 -0.440002 -1.348267 0.980756 25 1 0 0.002563 0.634109 0.908816 26 8 0 -2.801856 0.361470 -0.493450 27 6 0 -4.475322 -1.110372 0.393726 28 1 0 -4.667351 -1.922768 1.089519 29 1 0 -5.046004 -0.244282 0.727139 30 1 0 -4.833083 -1.396865 -0.594053 31 6 0 -3.465727 2.647937 -0.225817 32 1 0 -4.430471 2.328766 0.164761 33 1 0 -3.204321 3.603992 0.232090 34 1 0 -3.556313 2.792008 -1.305007 35 8 0 -2.349919 -3.101130 0.544683 36 1 0 -3.195323 -3.478118 0.302668 37 17 0 1.887601 3.078157 -1.017748 38 1 0 0.445643 -3.488654 0.332348 39 35 0 2.659666 -1.585871 0.658889 40 8 0 0.422798 2.627126 1.651787 41 6 0 1.045607 2.051019 2.806639 42 1 0 2.037032 1.658665 2.569670 43 1 0 1.125708 2.802304 3.589517 44 1 0 0.399267 1.244120 3.147057 45 1 0 0.942173 3.377905 1.342912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779951 0.2292954 0.1555862 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.4038587243 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.3570953654 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.11D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000567 -0.001685 0.007671 Ang= 0.90 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23671443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 693. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1922 283. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 801. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2086 99. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72692302 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026901 -0.000047670 0.000115492 2 6 0.000050110 0.000008486 -0.000013146 3 1 -0.000047833 0.000006552 0.000049617 4 1 0.000028383 -0.000066345 -0.000031702 5 6 -0.000245706 -0.000010702 0.000155886 6 1 0.000003383 -0.000010123 -0.000743324 7 6 0.000212239 0.000638686 0.000091452 8 1 -0.000129435 -0.000197558 -0.000119273 9 6 0.000102167 0.000034674 -0.000061270 10 1 0.000011996 0.000042098 0.000173038 11 6 -0.000080147 -0.000064790 0.000156849 12 6 -0.000186255 -0.000102664 0.000027191 13 1 0.000047370 0.000109525 0.000146202 14 6 -0.000021058 -0.000020096 0.000002882 15 1 0.000064630 -0.000024091 -0.000069433 16 6 -0.000021900 -0.000086463 0.000017161 17 1 -0.000013281 -0.000008972 -0.000061113 18 6 0.000037640 -0.000021203 0.000019884 19 1 -0.000011103 0.000048494 -0.000083950 20 1 0.000006586 -0.000007850 0.000027763 21 6 -0.000090105 -0.000038384 0.000017586 22 1 0.000065119 -0.000067024 0.000120076 23 8 0.000020570 -0.000092920 -0.000006850 24 1 -0.000045292 -0.000058037 -0.000280973 25 1 -0.000036427 0.000092934 -0.000137127 26 8 -0.000053198 0.000668689 0.000350103 27 6 -0.000049768 0.001675083 0.000419792 28 1 -0.000250249 -0.001509536 0.001203008 29 1 0.000341927 -0.000033745 0.000063290 30 1 -0.000159892 -0.000469513 -0.001580988 31 6 0.000352904 0.000421513 -0.000324173 32 1 -0.000104648 0.000026592 -0.000131408 33 1 0.000210697 -0.001010037 -0.000458033 34 1 0.000046636 -0.000136125 0.001096630 35 8 0.000219996 0.000221896 0.000134958 36 1 -0.000179566 -0.000160934 -0.000136274 37 17 -0.000036217 0.000079812 0.000015299 38 1 -0.000048732 0.000095439 -0.000149106 39 35 0.000043420 0.000015487 0.000004602 40 8 0.001101113 0.000497893 0.000732209 41 6 -0.000015446 -0.000517272 -0.000670808 42 1 -0.001250661 0.000110653 -0.000027263 43 1 -0.000109991 0.000001578 -0.000078331 44 1 0.000508920 0.001025697 -0.000461145 45 1 -0.000315797 -0.001059728 0.000484720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675083 RMS 0.000405774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00021 0.00076 0.00096 0.00102 Eigenvalues --- 0.00168 0.00187 0.00198 0.00261 0.00292 Eigenvalues --- 0.00344 0.00396 0.00419 0.00496 0.00532 Eigenvalues --- 0.00693 0.00759 0.00908 0.00979 0.01221 Eigenvalues --- 0.01244 0.01514 0.01721 0.01850 0.02125 Eigenvalues --- 0.02341 0.02425 0.02532 0.02625 0.03113 Eigenvalues --- 0.03188 0.03263 0.03979 0.04061 0.04209 Eigenvalues --- 0.04586 0.04887 0.04906 0.04989 0.05103 Eigenvalues --- 0.05351 0.05559 0.05607 0.05748 0.05904 Eigenvalues --- 0.06120 0.06153 0.06295 0.06416 0.06483 Eigenvalues --- 0.06796 0.07057 0.07370 0.07933 0.08253 Eigenvalues --- 0.09074 0.09280 0.09591 0.09890 0.10082 Eigenvalues --- 0.10526 0.10789 0.11245 0.11338 0.11769 Eigenvalues --- 0.12762 0.13059 0.13406 0.13443 0.14076 Eigenvalues --- 0.14818 0.14891 0.15834 0.16229 0.17483 Eigenvalues --- 0.18135 0.18517 0.19127 0.19179 0.19547 Eigenvalues --- 0.20952 0.23622 0.24125 0.25395 0.27660 Eigenvalues --- 0.29743 0.30883 0.32354 0.34531 0.35561 Eigenvalues --- 0.38165 0.40593 0.44413 0.49060 0.49756 Eigenvalues --- 0.51494 0.53023 0.57163 0.58525 0.61173 Eigenvalues --- 0.63554 0.65940 0.67471 0.68398 0.72847 Eigenvalues --- 0.73205 0.73534 0.75698 0.76694 0.78889 Eigenvalues --- 0.80997 0.81035 0.81985 0.83573 0.84023 Eigenvalues --- 0.84192 0.84884 0.85357 0.86236 0.87349 Eigenvalues --- 0.87816 0.89072 0.91073 0.92023 0.93016 Eigenvalues --- 0.95584 0.98905 1.18008 1.20148 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54413 0.45296 -0.26660 -0.21381 -0.21106 Z43 Z45 X4 Z23 Z3 1 -0.19649 -0.16140 -0.15051 -0.13610 0.13206 RFO step: Lambda0=2.148138743D-08 Lambda=-3.46832902D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 TrRot= -0.000401 0.001588 -0.000026 1.575540 0.000812 -1.575469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48750 0.00003 0.00000 0.01080 0.01022 -0.47728 Y1 2.50048 -0.00005 0.00000 0.00717 0.00884 2.50932 Z1 0.14150 0.00012 0.00000 -0.00028 -0.00234 0.13916 X2 -2.89968 0.00005 0.00000 0.00183 0.00121 -2.89847 Y2 3.23167 0.00001 0.00000 0.00056 0.00107 3.23274 Z2 -1.08289 -0.00001 0.00000 0.01284 0.01017 -1.07271 X3 -2.70474 -0.00005 0.00000 -0.01101 -0.01161 -2.71635 Y3 2.94738 0.00001 0.00000 -0.00079 -0.00192 2.94546 Z3 -3.11856 0.00005 0.00000 0.01156 0.00913 -3.10942 X4 -3.13726 0.00003 0.00000 -0.00139 -0.00216 -3.13941 Y4 5.26215 -0.00007 0.00000 -0.00007 0.00063 5.26278 Z4 -0.83176 -0.00003 0.00000 0.01269 0.00838 -0.82338 X5 -5.24684 -0.00025 0.00000 0.01144 0.01091 -5.23593 Y5 1.84040 -0.00001 0.00000 -0.00601 -0.00487 1.83553 Z5 -0.12524 0.00016 0.00000 0.02981 0.02827 -0.09697 X6 -5.15205 0.00000 0.00000 0.03454 0.03401 -5.11804 Y6 1.70271 -0.00001 0.00000 -0.02175 -0.01893 1.68379 Z6 1.93828 -0.00074 0.00000 0.02799 0.02658 1.96486 X7 -5.23746 0.00021 0.00000 -0.01628 -0.01649 -5.25395 Y7 -2.74608 0.00064 0.00000 -0.01669 -0.01514 -2.76122 Z7 0.42240 0.00009 0.00000 -0.01266 -0.01047 0.41194 X8 -4.82799 -0.00013 0.00000 -0.04415 -0.04440 -4.87240 Y8 -2.14679 -0.00020 0.00000 -0.04162 -0.03845 -2.18525 Z8 2.36275 -0.00012 0.00000 0.00354 0.00527 2.36802 X9 -3.05819 0.00010 0.00000 -0.00365 -0.00374 -3.06192 Y9 -4.45842 0.00003 0.00000 -0.00355 -0.00255 -4.46098 Z9 -0.45592 -0.00006 0.00000 -0.00727 -0.00368 -0.45960 X10 -3.29453 0.00001 0.00000 0.00926 0.00921 -3.28532 Y10 -4.85615 0.00004 0.00000 0.00367 0.00301 -4.85314 Z10 -2.47515 0.00017 0.00000 -0.00999 -0.00608 -2.48124 X11 -0.48284 -0.00008 0.00000 -0.00952 -0.00969 -0.49253 Y11 -3.23824 -0.00006 0.00000 0.00306 0.00457 -3.23367 Z11 -0.05739 0.00016 0.00000 0.00846 0.01106 -0.04633 X12 1.79608 -0.00019 0.00000 -0.00486 -0.00492 1.79116 Y12 -4.88375 -0.00010 0.00000 0.00293 0.00412 -4.87962 Z12 -0.67541 0.00003 0.00000 0.02569 0.02963 -0.64578 X13 1.40104 0.00005 0.00000 0.00218 0.00221 1.40325 Y13 -6.05631 0.00011 0.00000 -0.00656 -0.00673 -6.06304 Z13 -2.32704 0.00015 0.00000 0.03137 0.03627 -2.29077 X14 3.80201 -0.00002 0.00000 -0.00400 -0.00419 3.79782 Y14 -2.95041 -0.00002 0.00000 -0.00017 0.00057 -2.94984 Z14 -1.38986 0.00000 0.00000 0.01995 0.02233 -1.36753 X15 5.33326 0.00006 0.00000 -0.00175 -0.00188 5.33138 Y15 -3.71141 -0.00002 0.00000 -0.00572 -0.00577 -3.71719 Z15 -2.51370 -0.00007 0.00000 0.02706 0.03007 -2.48363 X16 2.22486 -0.00002 0.00000 -0.00139 -0.00171 2.22315 Y16 -1.04501 -0.00009 0.00000 -0.00828 -0.00885 -1.05386 Z16 -2.85414 0.00002 0.00000 0.00720 0.00804 -2.84610 X17 2.02387 -0.00001 0.00000 0.00077 0.00052 2.02439 Y17 -1.84122 -0.00001 0.00000 -0.01924 -0.02136 -1.86258 Z17 -4.75002 -0.00006 0.00000 0.01151 0.01300 -4.73702 X18 2.93723 0.00004 0.00000 0.00028 -0.00023 2.93700 Y18 1.71450 -0.00002 0.00000 -0.01003 -0.01078 1.70372 Z18 -3.11868 0.00002 0.00000 -0.00861 -0.01001 -3.12869 X19 2.00902 -0.00001 0.00000 -0.00137 -0.00193 2.00709 Y19 2.45014 0.00005 0.00000 -0.01884 -0.02102 2.42912 Z19 -4.80091 -0.00008 0.00000 -0.01164 -0.01364 -4.81455 X20 4.96378 0.00001 0.00000 0.00017 -0.00035 4.96343 Y20 1.95160 -0.00001 0.00000 -0.01303 -0.01384 1.93776 Z20 -3.37075 0.00003 0.00000 -0.01279 -0.01437 -3.38512 X21 2.06128 -0.00009 0.00000 0.00543 0.00480 2.06608 Y21 3.30899 -0.00004 0.00000 0.00365 0.00468 3.31367 Z21 -0.84945 0.00002 0.00000 -0.01586 -0.01857 -0.86801 X22 3.42623 0.00007 0.00000 0.01022 0.00959 3.43582 Y22 3.19918 -0.00007 0.00000 0.01476 0.01712 3.21630 Z22 0.67201 0.00012 0.00000 -0.01894 -0.02156 0.65045 X23 -0.20951 0.00002 0.00000 -0.00202 -0.00234 -0.21186 Y23 -1.07127 -0.00009 0.00000 -0.00024 -0.00002 -1.07129 Z23 -1.67711 -0.00001 0.00000 0.00507 0.00591 -1.67120 X24 -0.35855 -0.00005 0.00000 -0.02343 -0.02366 -0.38220 Y24 -2.59931 -0.00006 0.00000 0.00854 0.01166 -2.58764 Z24 1.91078 -0.00028 0.00000 0.00673 0.00881 1.91959 X25 -0.47686 -0.00004 0.00000 0.02069 0.02019 -0.45667 Y25 1.23551 0.00009 0.00000 0.01119 0.01415 1.24966 Z25 1.73264 -0.00014 0.00000 0.00290 0.00185 1.73450 X26 -5.31306 -0.00005 0.00000 0.00331 0.00295 -5.31011 Y26 -0.61475 0.00067 0.00000 0.00353 0.00378 -0.61097 Z26 -1.19324 0.00035 0.00000 0.01074 0.01119 -1.18205 X27 -7.77530 -0.00005 0.00000 -0.01775 -0.01786 -7.79316 Y27 -4.08422 0.00168 0.00000 -0.02394 -0.02266 -4.10688 Z27 0.37126 0.00042 0.00000 -0.07132 -0.06804 0.30322 X28 -7.82113 -0.00025 0.00000 -0.04123 -0.04123 -7.86237 Y28 -5.64937 -0.00151 0.00000 -0.06228 -0.05994 -5.70932 Z28 1.70002 0.00120 0.00000 -0.10382 -0.09924 1.60078 X29 -9.26348 0.00034 0.00000 -0.02335 -0.02356 -9.28704 Y29 -2.76419 -0.00003 0.00000 -0.03607 -0.03445 -2.79864 Z29 0.90182 0.00006 0.00000 -0.06015 -0.05794 0.84389 X30 -8.18269 -0.00016 0.00000 0.01034 0.01028 -8.17241 Y30 -4.79463 -0.00047 0.00000 0.01814 0.01784 -4.77679 Z30 -1.51655 -0.00158 0.00000 -0.10306 -0.09923 -1.61578 X31 -7.63381 0.00035 0.00000 0.00124 0.00061 -7.63320 Y31 3.25849 0.00042 0.00000 -0.00315 -0.00274 3.25575 Z31 -0.86002 -0.00032 0.00000 0.06553 0.06283 -0.79719 X32 -9.28930 -0.00010 0.00000 0.00647 0.00592 -9.28338 Y32 2.22466 0.00003 0.00000 -0.00147 -0.00064 2.22402 Z32 -0.20978 -0.00013 0.00000 0.08322 0.08135 -0.12843 X33 -7.65860 0.00021 0.00000 0.01461 0.01384 -7.64475 Y33 5.13910 -0.00101 0.00000 -0.00687 -0.00578 5.13332 Z33 -0.01173 -0.00046 0.00000 0.06750 0.06327 0.05155 X34 -7.74597 0.00005 0.00000 -0.02378 -0.02441 -7.77038 Y34 3.46065 -0.00014 0.00000 -0.00094 -0.00221 3.45844 Z34 -2.91161 0.00110 0.00000 0.06866 0.06580 -2.84582 X35 -2.97151 0.00022 0.00000 -0.00546 -0.00539 -2.97690 Y35 -6.71751 0.00022 0.00000 -0.00938 -0.00723 -6.72474 Z35 0.96709 0.00013 0.00000 -0.01604 -0.01061 0.95648 X36 -4.31069 -0.00018 0.00000 0.00386 0.00401 -4.30668 Y36 -7.81149 -0.00016 0.00000 -0.01351 -0.01189 -7.82338 Z36 0.43913 -0.00014 0.00000 -0.03382 -0.02750 0.41162 X37 2.03016 -0.00004 0.00000 -0.00280 -0.00366 2.02649 Y37 6.56584 0.00008 0.00000 -0.00211 -0.00188 6.56396 Z37 -1.81385 0.00002 0.00000 -0.03641 -0.04176 -1.85560 X38 2.34117 -0.00005 0.00000 -0.00876 -0.00873 2.33244 Y38 -6.10687 0.00010 0.00000 0.01169 0.01419 -6.09268 Z38 0.87594 -0.00015 0.00000 0.03353 0.03847 0.91441 X39 5.45120 0.00004 0.00000 -0.00969 -0.00999 5.44120 Y39 -1.57234 0.00002 0.00000 0.01656 0.01988 -1.55246 Z39 1.63808 0.00000 0.00000 0.01474 0.01599 1.65407 X40 -0.73252 0.00110 0.00000 0.03256 0.03179 -0.70074 Y40 5.09321 0.00050 0.00000 0.02127 0.02530 5.11852 Z40 3.08887 0.00073 0.00000 -0.01118 -0.01536 3.07351 X41 0.54696 -0.00002 0.00000 0.01716 0.01643 0.56338 Y41 4.35390 -0.00052 0.00000 0.02946 0.03543 4.38933 Z41 5.35810 -0.00067 0.00000 -0.01094 -0.01453 5.34357 X42 2.56942 -0.00125 0.00000 0.01080 0.01009 2.57951 Y42 4.10133 0.00011 0.00000 0.02484 0.03069 4.13202 Z42 5.03223 -0.00003 0.00000 -0.00422 -0.00759 5.02464 X43 0.25107 -0.00011 0.00000 0.01332 0.01248 0.26355 Y43 5.77966 0.00000 0.00000 0.03387 0.04100 5.82066 Z43 6.80961 -0.00008 0.00000 -0.01576 -0.02051 6.78910 X44 -0.29135 0.00051 0.00000 0.01666 0.01605 -0.27530 Y44 2.57766 0.00103 0.00000 0.03723 0.04364 2.62130 Z44 5.96881 -0.00046 0.00000 -0.01217 -0.01432 5.95449 X45 -0.10320 -0.00032 0.00000 0.03769 0.03681 -0.06639 Y45 6.70723 -0.00106 0.00000 0.01387 0.01750 6.72473 Z45 2.52691 0.00048 0.00000 -0.01085 -0.01634 2.51057 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.099236 0.001800 NO RMS Displacement 0.025707 0.001200 NO Predicted change in Energy=-9.502213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252564 1.327874 0.073638 2 6 0 -1.533806 1.710692 -0.567655 3 1 0 -1.437430 1.558668 -1.645436 4 1 0 -1.661307 2.784943 -0.435712 5 6 0 -2.770733 0.971323 -0.051313 6 1 0 -2.708349 0.891021 1.039760 7 6 0 -2.780272 -1.461177 0.217988 8 1 0 -2.578360 -1.156382 1.253105 9 6 0 -1.620300 -2.360646 -0.243212 10 1 0 -1.738516 -2.568170 -1.313013 11 6 0 -0.260638 -1.711185 -0.024515 12 6 0 0.947843 -2.582186 -0.341732 13 1 0 0.742570 -3.208423 -1.212224 14 6 0 2.009722 -1.560987 -0.723665 15 1 0 2.821245 -1.967051 -1.314278 16 6 0 1.176440 -0.557678 -1.506091 17 1 0 1.071259 -0.985634 -2.506724 18 6 0 1.554193 0.901572 -1.655634 19 1 0 1.062107 1.285437 -2.547748 20 1 0 2.626534 1.025421 -1.791327 21 6 0 1.093322 1.753520 -0.459333 22 1 0 1.818156 1.701993 0.344204 23 8 0 -0.112109 -0.566901 -0.884360 24 1 0 -0.202254 -1.369323 1.015801 25 1 0 -0.241660 0.661294 0.917856 26 8 0 -2.809987 -0.323309 -0.625512 27 6 0 -4.123961 -2.173268 0.160458 28 1 0 -4.160586 -3.021240 0.847098 29 1 0 -4.914491 -1.480975 0.446566 30 1 0 -4.324655 -2.527769 -0.855036 31 6 0 -4.039317 1.722867 -0.421857 32 1 0 -4.912553 1.176899 -0.067961 33 1 0 -4.045430 2.716438 0.027278 34 1 0 -4.111910 1.830129 -1.505942 35 8 0 -1.575307 -3.558581 0.506147 36 1 0 -2.278998 -4.139955 0.217822 37 17 0 1.072374 3.473498 -0.981943 38 1 0 1.234273 -3.224109 0.483885 39 35 0 2.879361 -0.821525 0.875299 40 8 0 -0.370815 2.708603 1.626429 41 6 0 0.298130 2.322732 2.827697 42 1 0 1.365020 2.186571 2.658926 43 1 0 0.139462 3.080158 3.592636 44 1 0 -0.145682 1.387134 3.150978 45 1 0 -0.035132 3.558572 1.328538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483033 0.000000 3 H 2.100569 1.092708 0.000000 4 H 2.089747 1.089808 1.737038 0.000000 5 C 2.546354 1.530773 2.159606 2.160511 0.000000 6 H 2.674905 2.152951 3.044876 2.619209 1.095801 7 C 3.766822 3.497379 3.794079 4.439475 2.447380 8 H 3.601667 3.553361 4.132162 4.384876 2.503126 9 C 3.946680 4.085161 4.166617 5.149352 3.530204 10 H 4.394317 4.348117 4.151139 5.425075 3.896841 11 C 3.040654 3.691232 3.834601 4.727168 3.673845 12 C 4.111214 4.963710 4.953367 5.968464 5.151657 13 H 4.818893 5.458484 5.259775 6.504002 5.582230 14 C 3.754883 4.825433 4.739701 5.696180 5.451366 15 H 4.714991 5.748887 5.538653 6.591403 6.441998 16 C 2.844803 3.656719 3.366104 4.513495 4.475980 17 H 3.709865 4.220962 3.675434 5.096396 4.961817 18 C 2.537022 3.372552 3.062954 3.921062 4.613425 19 H 2.932887 3.292472 2.671424 3.758483 4.584923 20 H 3.443658 4.390376 4.101395 4.828995 5.671073 21 C 1.508854 2.629709 2.801699 2.941492 3.963488 22 H 2.121568 3.473789 3.818122 3.726622 4.663498 23 O 2.127830 2.703507 2.617968 3.719698 3.182511 24 H 2.857459 3.710371 4.144993 4.636124 3.635166 25 H 1.075710 2.231058 2.967425 2.890922 2.726099 26 O 3.123401 2.401905 2.542832 3.319145 1.416799 27 C 5.220464 4.724849 4.940248 5.568118 3.429945 28 H 5.897938 5.593986 5.882505 6.450097 4.321966 29 H 5.455482 4.758615 5.070095 5.436882 3.295049 30 H 5.684219 5.082910 5.065547 5.957698 3.912070 31 C 3.839406 2.509779 2.879917 2.604444 1.520339 32 H 4.664584 3.456958 3.835447 3.645771 2.151728 33 H 4.039318 2.770149 3.307577 2.429628 2.162511 34 H 4.200224 2.746137 2.691838 2.839457 2.156907 35 O 5.080763 5.377732 5.552887 6.413641 4.718032 36 H 5.833043 5.949988 6.054277 6.983041 5.141926 37 Cl 2.733754 3.173530 3.225820 2.871496 4.679361 38 H 4.806197 5.755020 5.877666 6.733405 5.824787 39 Br 3.882207 5.288694 5.536616 5.945000 5.999706 40 O 2.081239 2.676262 3.628377 2.433850 3.404786 41 C 2.979572 3.906277 4.858486 3.834433 4.419607 42 H 3.168225 4.363539 5.174506 4.369609 5.091824 43 H 3.950637 4.688634 5.677933 4.422388 5.118084 44 H 3.079766 3.982438 4.970274 4.137069 4.161545 45 H 2.568670 3.042406 3.848452 2.521017 4.010157 6 7 8 9 10 6 H 0.000000 7 C 2.492652 0.000000 8 H 2.062589 1.097786 0.000000 9 C 3.661039 1.538598 2.146415 0.000000 10 H 4.294429 2.157465 3.046875 1.096137 0.000000 11 C 3.727660 2.543593 2.704062 1.522600 2.139808 12 C 5.228712 3.933038 4.124383 2.579563 2.856591 13 H 5.812549 4.184351 4.617066 2.690886 2.564346 14 C 5.601982 4.882695 5.012167 3.747979 3.925690 15 H 6.654809 5.829300 6.033604 4.585785 4.599214 16 C 4.865355 4.409572 4.697886 3.559117 3.546311 17 H 5.512243 4.741781 5.242632 3.776061 3.438634 18 C 5.043265 5.280210 5.456549 4.765963 4.795668 19 H 5.219399 5.473304 5.801894 5.079382 4.921214 20 H 6.041035 6.281247 6.412469 5.647806 5.674182 21 C 4.176589 5.079150 4.988109 4.933236 5.236896 22 H 4.650885 5.582752 5.322196 5.354725 5.799188 23 O 3.545171 3.022249 3.316420 2.429657 2.614197 24 H 3.374943 2.700207 2.397402 2.139787 3.036563 25 H 2.480361 3.382195 2.979347 3.518643 4.200809 26 O 2.063507 1.416728 2.068058 2.390031 2.580718 27 C 3.488122 1.521803 2.148677 2.542908 2.831504 28 H 4.177546 2.175970 2.479108 2.842220 3.276855 29 H 3.293221 2.146517 2.492664 3.478694 3.790110 30 H 4.229754 2.161971 3.061781 2.777732 2.626688 31 C 2.144708 3.483208 3.637303 4.749594 4.949833 32 H 2.483402 3.404091 3.554978 4.835687 5.064603 33 H 2.478921 4.369148 4.318990 5.633045 5.919908 34 H 3.054915 3.946883 4.345499 5.036388 5.001525 35 O 4.622497 2.435996 2.708250 1.413722 2.077714 36 H 5.115725 2.725276 3.172245 1.952531 2.259665 37 Cl 5.005032 6.374459 6.305481 6.467879 6.671766 38 H 5.726042 4.392630 4.404925 3.069662 3.535049 39 Br 5.846569 5.733468 5.481021 4.885377 5.400395 40 O 3.018584 5.017594 4.466625 5.545634 6.193162 41 C 3.779608 5.532188 4.780981 5.919873 6.724161 42 H 4.570829 6.037191 5.357417 6.165365 6.929343 43 H 4.406759 6.366853 5.550517 6.885699 7.713353 44 H 3.357176 4.863781 3.998665 5.266961 6.173230 45 H 3.787521 5.828121 5.357658 6.326160 6.885948 11 12 13 14 15 11 C 0.000000 12 C 1.523055 0.000000 13 H 2.158426 1.091818 0.000000 14 C 2.380316 1.521942 2.135044 0.000000 15 H 3.350666 2.198607 2.423285 1.082720 0.000000 16 C 2.364496 2.346619 2.702046 1.520914 2.174513 17 H 2.908907 2.692843 2.593176 2.095482 2.334000 18 C 3.575004 3.772342 4.212767 2.672128 3.154511 19 H 4.134744 4.453995 4.698991 3.511038 3.898037 20 H 4.352746 4.234874 4.670130 2.865286 3.036507 21 C 3.745191 4.339739 5.030979 3.449002 4.190381 22 H 4.013368 4.425172 5.262276 3.438616 4.149534 23 O 1.439021 2.340794 2.795642 2.348658 3.278691 24 H 1.096601 2.153290 3.039586 2.820517 3.863689 25 H 2.552857 3.677178 4.525557 3.563964 4.612158 26 O 2.964216 4.393670 4.613976 4.977054 5.906527 27 C 3.895253 5.112984 5.161292 6.227249 7.103046 28 H 4.205419 5.263282 5.321352 6.532407 7.384364 29 H 4.683296 6.016730 6.143127 7.022861 7.948488 30 H 4.227624 5.297705 5.125197 6.409076 7.182562 31 C 5.121427 6.588754 6.914388 6.889533 7.840869 32 H 5.475694 6.967777 7.247124 7.472874 8.440933 33 H 5.825047 7.290017 7.717855 7.451519 8.419386 34 H 5.437630 6.813590 7.002804 7.041732 7.907209 35 O 2.328697 2.835230 2.906538 4.284303 5.017628 36 H 3.167244 3.626603 3.470254 5.092210 5.751637 37 Cl 5.438246 6.090705 6.694017 5.127510 5.724383 38 H 2.186817 1.084320 1.766014 2.196696 2.707779 39 Br 3.385373 2.883028 3.823730 1.964627 2.471812 40 O 4.719351 5.796979 6.656484 5.423955 6.379557 41 C 4.971903 5.875852 6.863831 5.533985 6.474898 42 H 5.003610 5.649692 6.669273 5.089376 5.929546 43 H 6.016712 6.942253 7.937045 6.608219 7.532867 44 H 4.438079 5.399104 6.398881 5.324476 6.323901 45 H 5.445360 6.439328 7.269974 5.882418 6.758393 16 17 18 19 20 16 C 0.000000 17 H 1.093378 0.000000 18 C 1.514751 2.125823 0.000000 19 H 2.120188 2.271460 1.088747 0.000000 20 H 2.165718 2.641025 1.087965 1.757047 0.000000 21 C 2.538552 3.419833 1.539270 2.140456 2.157562 22 H 2.990236 3.988607 2.170185 3.018032 2.381537 23 O 1.430732 2.051283 2.351135 2.752599 3.295185 24 H 2.986554 3.765267 3.921560 4.620091 4.649388 25 H 3.061441 4.020432 3.147327 3.754966 3.962171 26 O 4.089247 4.363680 4.648392 4.612610 5.721360 27 C 5.786343 5.959417 6.707776 6.796493 7.720768 28 H 6.331705 6.539421 7.369587 7.572910 8.330771 29 H 6.462568 6.693019 7.206917 7.234548 8.255741 30 H 5.879385 5.849969 6.852896 6.813444 7.862622 31 C 5.794875 6.148222 5.786543 5.543941 6.840720 32 H 6.492519 6.813965 6.664481 6.469751 7.735035 33 H 6.351297 6.804925 6.122230 5.896223 7.119127 34 H 5.802436 5.982920 5.743635 5.305893 6.792321 35 O 4.541655 4.764637 5.861742 6.304502 6.629248 36 H 5.267318 5.347628 6.604558 6.945952 7.401489 37 Cl 4.066441 4.712623 2.702001 2.690624 3.010581 38 H 3.327642 3.739129 4.658447 5.436584 5.017318 39 Br 2.939486 3.838521 3.336279 4.411231 3.253617 40 O 4.782810 5.727994 4.212238 4.637070 4.847500 41 C 5.277302 6.324482 4.868023 5.527663 5.332904 42 H 4.991376 6.069029 4.505822 5.292755 4.769113 43 H 6.348717 7.389256 5.855941 6.463483 6.276507 44 H 5.217145 6.254644 5.121412 5.826198 5.678239 45 H 5.142621 6.048400 4.300103 4.625654 4.820257 21 22 23 24 25 21 C 0.000000 22 H 1.083380 0.000000 23 O 2.649163 3.222293 0.000000 24 H 3.688724 3.737122 2.064611 0.000000 25 H 2.207212 2.378019 2.184771 2.033359 0.000000 26 O 4.424552 5.144114 2.721191 3.253970 3.154002 27 C 6.559256 7.096490 4.446011 4.093620 4.866277 28 H 7.218632 7.635915 5.041021 4.292515 5.378108 29 H 6.883054 7.447839 5.066535 4.747807 5.162052 30 H 6.916682 7.554018 4.646655 4.672924 5.475775 31 C 5.132868 5.907392 4.569454 5.133376 4.164609 32 H 6.046172 6.763731 5.172195 5.463030 4.801554 33 H 5.250788 5.959126 5.204076 5.695666 4.414228 34 H 5.309962 6.213304 4.704309 5.646334 4.713788 35 O 6.022636 6.262224 3.608962 2.633984 4.444711 36 H 6.823792 7.136597 4.321682 3.553314 5.262394 37 Cl 1.797744 2.335184 4.211572 5.391527 3.639287 38 H 5.068167 4.962551 3.278047 2.405572 4.178883 39 Br 3.406176 2.788613 3.479961 3.133078 3.455624 40 O 2.721449 2.729278 4.135204 4.126833 2.170306 41 C 3.429417 2.977169 4.722038 4.143021 2.588290 42 H 3.159888 2.407921 4.724234 4.219074 2.817661 43 H 4.369013 3.907642 5.779950 5.153128 3.626377 44 H 3.834543 3.440026 4.483674 3.487153 2.350083 45 H 2.779947 2.801870 4.682133 4.940636 2.933519 26 27 28 29 30 26 O 0.000000 27 C 2.401379 0.000000 28 H 3.357309 1.091729 0.000000 29 H 2.630301 1.089066 1.761026 0.000000 30 H 2.684500 1.094156 1.779801 1.771399 0.000000 31 C 2.395740 3.940320 4.912383 3.432885 4.282169 32 H 2.642399 3.449300 4.362013 2.707219 3.832711 33 H 3.345522 4.892149 5.797095 4.306895 5.325237 34 H 2.665982 4.336383 5.392119 3.926810 4.411373 35 O 3.643085 2.921341 2.662452 3.933211 3.236403 36 H 3.944610 2.697228 2.277693 3.750776 2.816892 37 Cl 5.442014 7.758411 8.538787 7.901265 8.072127 38 H 5.099160 5.469876 5.410876 6.391182 5.760145 39 Br 5.905026 7.168314 7.375663 7.833443 7.602840 40 O 4.495919 6.329916 6.913814 6.292029 7.014992 41 C 5.346642 6.847122 7.236088 6.878183 7.645916 42 H 5.875177 7.441736 7.806173 7.601163 8.182012 43 H 6.170544 7.586508 7.953330 7.499609 8.435578 44 H 4.928084 6.119344 6.392267 6.187199 6.988450 45 H 5.156272 7.137011 7.781072 7.069870 7.759610 31 32 33 34 35 31 C 0.000000 32 H 1.088974 0.000000 33 H 1.090386 1.769506 0.000000 34 H 1.091794 1.770742 1.772208 0.000000 35 O 5.901376 5.821647 6.760671 6.286577 0.000000 36 H 6.154722 5.940220 7.082846 6.478644 0.957241 37 Cl 5.432107 6.475267 5.271013 5.463701 7.659945 38 H 7.287228 7.580031 7.960769 7.621443 2.829506 39 Br 7.484962 8.099220 7.822343 7.847257 5.241356 40 O 4.315676 5.083745 4.007511 4.957747 6.479461 41 C 5.452788 6.070337 5.183037 6.202543 6.594634 42 H 6.238037 6.918328 6.039809 6.889842 6.803436 43 H 5.951520 6.522670 5.509754 6.755163 7.519288 44 H 5.295117 5.755765 5.170356 6.133034 5.787836 45 H 4.739958 5.604625 4.299414 5.257558 7.328187 36 37 38 39 40 36 H 0.000000 37 Cl 8.404511 0.000000 38 H 3.640417 6.858046 0.000000 39 Br 6.168706 5.016151 2.938014 0.000000 40 O 7.247626 3.077574 6.251302 4.856917 0.000000 41 C 7.430974 4.054266 6.094035 4.512313 1.428086 42 H 7.698233 3.872693 5.832954 3.810932 2.086070 43 H 8.328767 4.685277 7.113840 5.487632 2.065044 44 H 6.610836 4.787235 5.502837 4.382668 2.030078 45 H 8.095428 2.563617 6.951948 5.280620 0.961182 41 42 43 44 45 41 C 0.000000 42 H 1.088704 0.000000 43 H 1.088118 1.781097 0.000000 44 H 1.084816 1.778605 1.772766 0.000000 45 H 1.971253 2.369123 2.320669 2.837015 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145319 1.302331 0.073419 2 6 0 -1.022078 2.026406 -0.485407 3 1 0 -1.030150 1.881215 -1.568396 4 1 0 -0.852035 3.092467 -0.336145 5 6 0 -2.379991 1.628074 0.098261 6 1 0 -2.280092 1.506955 1.182757 7 6 0 -3.020221 -0.721119 0.345373 8 1 0 -2.686877 -0.506521 1.369074 9 6 0 -2.168610 -1.883689 -0.193584 10 1 0 -2.397508 -2.025798 -1.256094 11 6 0 -0.675231 -1.622832 -0.051870 12 6 0 0.238705 -2.774383 -0.449799 13 1 0 -0.174027 -3.302077 -1.311924 14 6 0 1.510545 -2.061388 -0.886109 15 1 0 2.150602 -2.652868 -1.528574 16 6 0 0.931191 -0.854161 -1.607310 17 1 0 0.660164 -1.213947 -2.603590 18 6 0 1.673994 0.456368 -1.766141 19 1 0 1.252325 0.978880 -2.623198 20 1 0 2.731349 0.295383 -1.965522 21 6 0 1.523830 1.369805 -0.536330 22 1 0 2.252818 1.108297 0.221232 23 8 0 -0.276544 -0.537576 -0.908636 24 1 0 -0.469886 -1.334649 0.986070 25 1 0 0.026093 0.635797 0.909283 26 8 0 -2.793871 0.404710 -0.484321 27 6 0 -4.505825 -1.050597 0.362979 28 1 0 -4.727815 -1.875493 1.042788 29 1 0 -5.066722 -0.181148 0.702859 30 1 0 -4.850099 -1.313925 -0.641665 31 6 0 -3.422076 2.697515 -0.187721 32 1 0 -4.387694 2.393437 0.213506 33 1 0 -3.138845 3.645769 0.270031 34 1 0 -3.524248 2.847152 -1.264374 35 8 0 -2.401491 -3.069121 0.540669 36 1 0 -3.249356 -3.436186 0.290272 37 17 0 1.931242 3.046488 -1.040944 38 1 0 0.390163 -3.489592 0.351004 39 35 0 2.633622 -1.618507 0.663831 40 8 0 0.485361 2.625979 1.643094 41 6 0 1.094052 2.047028 2.797970 42 1 0 2.075236 1.637651 2.563525 43 1 0 1.185440 2.800127 3.578028 44 1 0 0.436513 1.254464 3.139014 45 1 0 1.017509 3.363974 1.333172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779550 0.2291892 0.1555190 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.2226857983 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.1759515227 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.08D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000796 -0.000698 0.007665 Ang= 0.89 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23722032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.69D-14 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1750 11. Iteration 1 A^-1*A deviation from unit magnitude is 1.69D-14 for 596. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 952 691. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72693023 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039263 -0.000049671 -0.000178721 2 6 -0.000093998 -0.000038377 0.000049203 3 1 -0.000043565 0.000029404 0.000191419 4 1 0.000035763 -0.000012149 0.000007083 5 6 -0.000441673 -0.000008192 0.000371991 6 1 -0.000026009 0.000038520 -0.000872800 7 6 -0.000497771 0.000193917 0.000432195 8 1 -0.000257639 -0.000404768 -0.001119482 9 6 -0.000130652 0.000006683 0.000107538 10 1 -0.000035909 0.000041453 0.000110470 11 6 -0.000057996 -0.000014678 0.000095434 12 6 -0.000065600 -0.000004680 -0.000000964 13 1 0.000014223 0.000009663 0.000031514 14 6 -0.000012785 -0.000032929 0.000014709 15 1 0.000097254 -0.000060635 -0.000107120 16 6 -0.000038948 -0.000029369 0.000018054 17 1 -0.000031094 -0.000002887 -0.000060186 18 6 0.000013801 -0.000051926 0.000075724 19 1 0.000003056 0.000023004 -0.000028656 20 1 -0.000008789 -0.000031643 0.000025579 21 6 -0.000097454 0.000029225 0.000000699 22 1 0.000089918 -0.000036671 0.000023692 23 8 0.000005987 -0.000043700 0.000015544 24 1 0.000017510 0.000013143 -0.000087532 25 1 -0.000106563 0.000063941 -0.000022943 26 8 -0.000325026 -0.000337362 0.000686874 27 6 0.000612751 -0.000530708 -0.000729791 28 1 0.000348844 0.001072296 -0.000876742 29 1 -0.000003505 0.000033938 -0.000113220 30 1 0.000298341 0.000580101 0.001664336 31 6 0.000531241 -0.000366135 -0.000267033 32 1 0.000203384 -0.000033668 -0.000081005 33 1 0.000154420 -0.000156618 -0.000069389 34 1 0.000022300 -0.000003562 0.000620015 35 8 -0.000122060 -0.000074541 -0.000037227 36 1 0.000202326 0.000151324 0.000043015 37 17 -0.000008614 -0.000043860 -0.000007626 38 1 -0.000013384 0.000066778 -0.000053450 39 35 0.000001386 0.000017991 0.000083632 40 8 -0.001206977 -0.000493752 -0.000734929 41 6 -0.000001130 0.000609945 0.000795156 42 1 0.001198505 -0.000104266 -0.000013672 43 1 0.000019808 -0.000089216 0.000057905 44 1 -0.000492435 -0.001058439 0.000582853 45 1 0.000288021 0.001133076 -0.000642146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664336 RMS 0.000381927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00013 0.00076 0.00099 0.00134 Eigenvalues --- 0.00169 0.00194 0.00207 0.00262 0.00293 Eigenvalues --- 0.00344 0.00403 0.00423 0.00510 0.00535 Eigenvalues --- 0.00698 0.00761 0.00908 0.00981 0.01222 Eigenvalues --- 0.01249 0.01514 0.01720 0.01850 0.02127 Eigenvalues --- 0.02342 0.02427 0.02531 0.02625 0.03112 Eigenvalues --- 0.03188 0.03265 0.03980 0.04061 0.04209 Eigenvalues --- 0.04586 0.04887 0.04907 0.04989 0.05104 Eigenvalues --- 0.05351 0.05559 0.05608 0.05748 0.05904 Eigenvalues --- 0.06120 0.06153 0.06295 0.06415 0.06483 Eigenvalues --- 0.06797 0.07058 0.07371 0.07933 0.08254 Eigenvalues --- 0.09076 0.09280 0.09591 0.09890 0.10082 Eigenvalues --- 0.10527 0.10789 0.11246 0.11339 0.11769 Eigenvalues --- 0.12763 0.13063 0.13407 0.13444 0.14077 Eigenvalues --- 0.14818 0.14894 0.15835 0.16231 0.17482 Eigenvalues --- 0.18136 0.18516 0.19128 0.19176 0.19547 Eigenvalues --- 0.20953 0.23630 0.24126 0.25399 0.27661 Eigenvalues --- 0.29743 0.30884 0.32354 0.34538 0.35582 Eigenvalues --- 0.38165 0.40593 0.44415 0.49060 0.49756 Eigenvalues --- 0.51494 0.53024 0.57163 0.58525 0.61172 Eigenvalues --- 0.63553 0.65937 0.67471 0.68398 0.72847 Eigenvalues --- 0.73205 0.73534 0.75696 0.76689 0.78880 Eigenvalues --- 0.80998 0.81045 0.81985 0.83567 0.84027 Eigenvalues --- 0.84197 0.84885 0.85358 0.86242 0.87349 Eigenvalues --- 0.87826 0.89071 0.91074 0.92024 0.93018 Eigenvalues --- 0.95585 0.98905 1.18008 1.20153 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54412 0.45298 -0.26655 -0.21385 -0.21103 Z43 Z45 X4 Z23 Z3 1 -0.19642 -0.16136 -0.15053 -0.13612 0.13206 RFO step: Lambda0=1.900265955D-08 Lambda=-2.95367429D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 TrRot= -0.003590 -0.000548 0.002711 -0.274213 -0.000832 0.274130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47728 -0.00004 0.00000 0.00171 -0.00179 -0.47906 Y1 2.50932 -0.00005 0.00000 -0.00256 -0.00303 2.50629 Z1 0.13916 -0.00018 0.00000 0.00476 0.00652 0.14568 X2 -2.89847 -0.00009 0.00000 -0.00281 -0.00528 -2.90376 Y2 3.23274 -0.00004 0.00000 -0.00616 -0.00670 3.22604 Z2 -1.07271 0.00005 0.00000 0.01209 0.01175 -1.06096 X3 -2.71635 -0.00004 0.00000 -0.00797 -0.00883 -2.72518 Y3 2.94546 0.00003 0.00000 -0.00232 -0.00334 2.94211 Z3 -3.10942 0.00019 0.00000 0.01149 0.01136 -3.09807 X4 -3.13941 0.00004 0.00000 -0.00646 -0.00897 -3.14838 Y4 5.26278 -0.00001 0.00000 -0.00698 -0.00745 5.25533 Z4 -0.82338 0.00001 0.00000 0.01474 0.01375 -0.80963 X5 -5.23593 -0.00044 0.00000 0.00188 -0.00149 -5.23741 Y5 1.83553 -0.00001 0.00000 -0.01117 -0.01130 1.82424 Z5 -0.09697 0.00037 0.00000 0.01481 0.01291 -0.08405 X6 -5.11804 -0.00003 0.00000 0.01265 0.00762 -5.11042 Y6 1.68379 0.00004 0.00000 -0.02613 -0.02581 1.65798 Z6 1.96486 -0.00087 0.00000 0.01164 0.00989 1.97475 X7 -5.25395 -0.00050 0.00000 -0.01181 -0.01594 -5.26989 Y7 -2.76122 0.00019 0.00000 -0.01330 -0.01332 -2.77454 Z7 0.41194 0.00043 0.00000 -0.02171 -0.02260 0.38934 X8 -4.87240 -0.00026 0.00000 -0.01980 -0.02545 -4.89784 Y8 -2.18525 -0.00040 0.00000 -0.02726 -0.02688 -2.21212 Z8 2.36802 -0.00112 0.00000 -0.02005 -0.02076 2.34726 X9 -3.06192 -0.00013 0.00000 -0.00752 -0.01110 -3.07302 Y9 -4.46098 0.00001 0.00000 -0.00657 -0.00697 -4.46795 Z9 -0.45960 0.00011 0.00000 -0.02074 -0.01949 -0.47909 X10 -3.28532 -0.00004 0.00000 0.00377 0.00178 -3.28354 Y10 -4.85314 0.00004 0.00000 0.00491 0.00407 -4.84907 Z10 -2.48124 0.00011 0.00000 -0.02412 -0.02295 -2.50418 X11 -0.49253 -0.00006 0.00000 -0.01186 -0.01568 -0.50821 Y11 -3.23367 -0.00001 0.00000 -0.00341 -0.00393 -3.23760 Z11 -0.04633 0.00010 0.00000 -0.00065 0.00238 -0.04394 X12 1.79116 -0.00007 0.00000 -0.00576 -0.00925 1.78192 Y12 -4.87962 0.00000 0.00000 -0.00004 -0.00088 -4.88050 Z12 -0.64578 0.00000 0.00000 0.01463 0.01987 -0.62591 X13 1.40325 0.00001 0.00000 0.00527 0.00300 1.40625 Y13 -6.06304 0.00001 0.00000 -0.00429 -0.00547 -6.06851 Z13 -2.29077 0.00003 0.00000 0.01567 0.02087 -2.26990 X14 3.79782 -0.00001 0.00000 -0.00399 -0.00675 3.79107 Y14 -2.94984 -0.00003 0.00000 0.00056 -0.00061 -2.95045 Z14 -1.36753 0.00001 0.00000 0.02128 0.02770 -1.33983 X15 5.33138 0.00010 0.00000 0.00326 0.00133 5.33271 Y15 -3.71719 -0.00006 0.00000 0.00055 -0.00099 -3.71818 Z15 -2.48363 -0.00011 0.00000 0.03068 0.03851 -2.44512 X16 2.22315 -0.00004 0.00000 0.00063 -0.00078 2.22237 Y16 -1.05386 -0.00003 0.00000 -0.00471 -0.00608 -1.05994 Z16 -2.84610 0.00002 0.00000 0.01088 0.01561 -2.83049 X17 2.02439 -0.00003 0.00000 0.00680 0.00684 2.03122 Y17 -1.86258 0.00000 0.00000 -0.01042 -0.01220 -1.87478 Z17 -4.73702 -0.00006 0.00000 0.01304 0.01780 -4.71922 X18 2.93700 0.00001 0.00000 0.00118 0.00023 2.93723 Y18 1.70372 -0.00005 0.00000 -0.00632 -0.00781 1.69591 Z18 -3.12869 0.00008 0.00000 0.00460 0.00929 -3.11941 X19 2.00709 0.00000 0.00000 0.00452 0.00499 2.01208 Y19 2.42912 0.00002 0.00000 -0.01152 -0.01332 2.41581 Z19 -4.81455 -0.00003 0.00000 0.00100 0.00478 -4.80977 X20 4.96343 -0.00001 0.00000 0.00163 0.00090 4.96433 Y20 1.93776 -0.00003 0.00000 -0.00826 -0.00998 1.92778 Z20 -3.38512 0.00003 0.00000 0.00732 0.01357 -3.37155 X21 2.06608 -0.00010 0.00000 -0.00227 -0.00489 2.06119 Y21 3.31367 0.00003 0.00000 0.00079 -0.00012 3.31355 Z21 -0.86801 0.00000 0.00000 -0.00184 0.00177 -0.86624 X22 3.43582 0.00009 0.00000 0.00063 -0.00321 3.43261 Y22 3.21630 -0.00004 0.00000 0.01060 0.00991 3.22621 Z22 0.65045 0.00002 0.00000 -0.00381 0.00092 0.65138 X23 -0.21186 0.00001 0.00000 -0.00264 -0.00498 -0.21684 Y23 -1.07129 -0.00004 0.00000 -0.00132 -0.00222 -1.07351 Z23 -1.67120 0.00002 0.00000 0.00346 0.00624 -1.66496 X24 -0.38220 0.00002 0.00000 -0.02714 -0.03248 -0.41469 Y24 -2.58764 0.00001 0.00000 -0.00368 -0.00376 -2.59141 Z24 1.91959 -0.00009 0.00000 -0.00011 0.00285 1.92244 X25 -0.45667 -0.00011 0.00000 0.00902 0.00414 -0.45254 Y25 1.24966 0.00006 0.00000 0.00043 0.00031 1.24997 Z25 1.73450 -0.00002 0.00000 0.00712 0.00919 1.74369 X26 -5.31011 -0.00033 0.00000 -0.00754 -0.01023 -5.32034 Y26 -0.61097 -0.00034 0.00000 -0.00243 -0.00280 -0.61377 Z26 -1.18205 0.00069 0.00000 -0.00427 -0.00568 -1.18772 X27 -7.79316 0.00061 0.00000 -0.00585 -0.00999 -7.80315 Y27 -4.10688 -0.00053 0.00000 -0.00993 -0.00977 -4.11665 Z27 0.30322 -0.00073 0.00000 -0.03994 -0.04255 0.26067 X28 -7.86237 0.00035 0.00000 -0.00403 -0.00933 -7.87170 Y28 -5.70932 0.00107 0.00000 -0.02223 -0.02178 -5.73109 Z28 1.60078 -0.00088 0.00000 -0.05720 -0.05949 1.54129 X29 -9.28704 0.00000 0.00000 -0.00497 -0.00944 -9.29649 Y29 -2.79864 0.00003 0.00000 -0.01409 -0.01368 -2.81232 Z29 0.84389 -0.00011 0.00000 -0.03160 -0.03570 0.80819 X30 -8.17241 0.00030 0.00000 -0.00367 -0.00632 -8.17874 Y30 -4.77679 0.00058 0.00000 0.00734 0.00710 -4.76969 Z30 -1.61578 0.00166 0.00000 -0.04165 -0.04442 -1.66020 X31 -7.63320 0.00053 0.00000 0.00140 -0.00131 -7.63452 Y31 3.25575 -0.00037 0.00000 -0.00459 -0.00468 3.25107 Z31 -0.79719 -0.00027 0.00000 0.03854 0.03440 -0.76279 X32 -9.28338 0.00020 0.00000 0.00363 0.00030 -9.28308 Y32 2.22402 -0.00003 0.00000 -0.00153 -0.00133 2.22269 Z32 -0.12843 -0.00008 0.00000 0.04805 0.04283 -0.08560 X33 -7.64475 0.00015 0.00000 0.01469 0.01145 -7.63330 Y33 5.13332 -0.00016 0.00000 -0.00770 -0.00759 5.12573 Z33 0.05155 -0.00007 0.00000 0.04251 0.03795 0.08950 X34 -7.77038 0.00002 0.00000 -0.01321 -0.01427 -7.78465 Y34 3.45844 0.00000 0.00000 -0.00096 -0.00149 3.45695 Z34 -2.84582 0.00062 0.00000 0.04215 0.03785 -2.80797 X35 -2.97690 -0.00012 0.00000 -0.01396 -0.01885 -2.99575 Y35 -6.72474 -0.00007 0.00000 -0.01494 -0.01503 -6.73977 Z35 0.95648 -0.00004 0.00000 -0.03245 -0.03062 0.92586 X36 -4.30668 0.00020 0.00000 0.01083 0.00632 -4.30036 Y36 -7.82338 0.00015 0.00000 -0.03089 -0.03101 -7.85439 Z36 0.41162 0.00004 0.00000 -0.07352 -0.07248 0.33915 X37 2.02649 -0.00001 0.00000 -0.01309 -0.01464 2.01185 Y37 6.56396 -0.00004 0.00000 -0.00343 -0.00457 6.55939 Z37 -1.85560 -0.00001 0.00000 -0.01396 -0.01112 -1.86672 X38 2.33244 -0.00001 0.00000 -0.01248 -0.01732 2.31512 Y38 -6.09268 0.00007 0.00000 0.00470 0.00417 -6.08852 Z38 0.91441 -0.00005 0.00000 0.01997 0.02591 0.94033 X39 5.44120 0.00000 0.00000 -0.02219 -0.02725 5.41395 Y39 -1.55246 0.00002 0.00000 0.00878 0.00816 -1.54430 Z39 1.65407 0.00008 0.00000 0.02758 0.03498 1.68905 X40 -0.70074 -0.00121 0.00000 -0.00155 -0.00718 -0.70791 Y40 5.11852 -0.00049 0.00000 0.00462 0.00482 5.12333 Z40 3.07351 -0.00073 0.00000 -0.00097 0.00002 3.07353 X41 0.56338 0.00000 0.00000 0.06953 0.06204 0.62542 Y41 4.38933 0.00061 0.00000 0.04978 0.05038 4.43971 Z41 5.34357 0.00080 0.00000 -0.01206 -0.00984 5.33373 X42 2.57951 0.00120 0.00000 0.07987 0.07264 2.65216 Y42 4.13202 -0.00010 0.00000 0.10763 0.10798 4.24000 Z42 5.02464 -0.00001 0.00000 -0.04585 -0.04197 4.98268 X43 0.26355 0.00002 0.00000 0.05502 0.04649 0.31003 Y43 5.82066 -0.00009 0.00000 0.05049 0.05144 5.87210 Z43 6.78910 0.00006 0.00000 -0.01602 -0.01438 6.77472 X44 -0.27530 -0.00049 0.00000 0.12731 0.11916 -0.15614 Y44 2.62130 -0.00106 0.00000 0.02172 0.02253 2.64384 Z44 5.95449 0.00058 0.00000 0.01796 0.01995 5.97444 X45 -0.06639 0.00029 0.00000 -0.04121 -0.04622 -0.11261 Y45 6.72473 0.00113 0.00000 0.01503 0.01504 6.73977 Z45 2.51057 -0.00064 0.00000 -0.03855 -0.03745 2.47313 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.119158 0.001800 NO RMS Displacement 0.025617 0.001200 NO Predicted change in Energy=-8.749074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253510 1.326269 0.077090 2 6 0 -1.536601 1.707145 -0.561435 3 1 0 -1.442104 1.556898 -1.639426 4 1 0 -1.666053 2.780999 -0.428437 5 6 0 -2.771520 0.965344 -0.044479 6 1 0 -2.704318 0.877365 1.044993 7 6 0 -2.788705 -1.468226 0.206031 8 1 0 -2.591827 -1.170605 1.242117 9 6 0 -1.626172 -2.364336 -0.253523 10 1 0 -1.737573 -2.566018 -1.325156 11 6 0 -0.268934 -1.713264 -0.023253 12 6 0 0.942950 -2.582650 -0.331216 13 1 0 0.744156 -3.211317 -1.201178 14 6 0 2.006150 -1.561309 -0.709008 15 1 0 2.821948 -1.967575 -1.293902 16 6 0 1.176029 -0.560897 -1.497831 17 1 0 1.074877 -0.992089 -2.497306 18 6 0 1.554317 0.897437 -1.650719 19 1 0 1.064747 1.278391 -2.545219 20 1 0 2.627013 1.020139 -1.784146 21 6 0 1.090735 1.753456 -0.458395 22 1 0 1.816458 1.707238 0.344694 23 8 0 -0.114746 -0.568077 -0.881058 24 1 0 -0.219442 -1.371314 1.017311 25 1 0 -0.239471 0.661457 0.922721 26 8 0 -2.815402 -0.324792 -0.628515 27 6 0 -4.129247 -2.178439 0.137943 28 1 0 -4.165526 -3.032763 0.815615 29 1 0 -4.919489 -1.488217 0.427677 30 1 0 -4.328000 -2.524012 -0.878540 31 6 0 -4.040013 1.720391 -0.403653 32 1 0 -4.912396 1.176197 -0.045295 33 1 0 -4.039370 2.712420 0.047362 34 1 0 -4.119459 1.829340 -1.485912 35 8 0 -1.585282 -3.566534 0.489946 36 1 0 -2.275654 -4.156363 0.179468 37 17 0 1.064628 3.471081 -0.987825 38 1 0 1.225106 -3.221904 0.497599 39 35 0 2.864939 -0.817207 0.893807 40 8 0 -0.374612 2.711152 1.626441 41 6 0 0.330960 2.349394 2.822490 42 1 0 1.403462 2.243711 2.636719 43 1 0 0.164063 3.107380 3.585027 44 1 0 -0.082626 1.399058 3.161537 45 1 0 -0.059590 3.566533 1.308723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482938 0.000000 3 H 2.100565 1.092505 0.000000 4 H 2.089755 1.089775 1.736396 0.000000 5 C 2.546649 1.530535 2.158967 2.160112 0.000000 6 H 2.672978 2.152373 3.043198 2.621605 1.095083 7 C 3.775320 3.498535 3.790834 4.440587 2.446490 8 H 3.613778 3.556367 4.130911 4.388961 2.499979 9 C 3.951465 4.084089 4.163014 5.148462 3.527363 10 H 4.395297 4.345524 4.145420 5.422160 3.896113 11 C 3.041228 3.687250 3.831750 4.723824 3.665833 12 C 4.108270 4.960193 4.953359 5.965323 5.144684 13 H 4.818609 5.459156 5.263808 6.504928 5.580540 14 C 3.749950 4.822412 4.741240 5.693807 5.445338 15 H 4.710358 5.747784 5.542873 6.590913 6.438164 16 C 2.843476 3.657761 3.370420 4.515452 4.474907 17 H 3.710379 4.225314 3.683543 5.101873 4.964139 18 C 2.537215 3.375787 3.068152 3.925883 4.614920 19 H 2.935404 3.299430 2.679987 3.767740 4.590060 20 H 3.443156 4.393481 4.106917 4.834148 5.672178 21 C 1.508716 2.629763 2.801561 2.942213 3.963516 22 H 2.121677 3.473337 3.818057 3.725396 4.663840 23 O 2.127405 2.701937 2.617732 3.718566 3.179575 24 H 2.856945 3.701926 4.138549 4.628669 3.619458 25 H 1.075762 2.231306 2.968626 2.890194 2.727470 26 O 3.128446 2.401791 2.539418 3.317676 1.416854 27 C 5.225708 4.723209 4.932801 5.566340 3.429296 28 H 5.903427 5.592337 5.874456 6.449407 4.320633 29 H 5.460367 4.757374 5.063383 5.435437 3.294945 30 H 5.686771 5.078893 5.055806 5.952454 3.910741 31 C 3.837193 2.508414 2.881491 2.600229 1.519268 32 H 4.662909 3.456053 3.837853 3.641556 2.151235 33 H 4.031753 2.764971 3.305491 2.421512 2.160591 34 H 4.200193 2.746042 2.695556 2.836038 2.154335 35 O 5.087592 5.377681 5.550161 6.414135 4.714943 36 H 5.844553 5.956162 6.053473 6.990576 5.150526 37 Cl 2.733450 3.171698 3.220618 2.871541 4.678103 38 H 4.800939 5.748400 5.875189 6.726901 5.813770 39 Br 3.871206 5.278601 5.532112 5.935091 5.985611 40 O 2.081599 2.673023 3.624601 2.428008 3.403673 41 C 2.987576 3.918063 4.866261 3.839644 4.445277 42 H 3.184172 4.377221 5.182120 4.371015 5.123819 43 H 3.956304 4.695324 5.681432 4.423092 5.136076 44 H 3.090034 4.008676 4.992228 4.159917 4.206756 45 H 2.563846 3.022644 3.826429 2.493093 3.993984 6 7 8 9 10 6 H 0.000000 7 C 2.492544 0.000000 8 H 2.060507 1.095816 0.000000 9 C 3.654746 1.538078 2.143460 0.000000 10 H 4.290582 2.157443 3.044309 1.096122 0.000000 11 C 3.712628 2.542019 2.700273 1.522831 2.139870 12 C 5.212314 3.931390 4.118725 2.579552 2.858915 13 H 5.801256 4.183266 4.611180 2.689588 2.567248 14 C 5.586785 4.882273 5.010083 3.747810 3.924862 15 H 6.641064 5.829114 6.031212 4.585366 4.598733 16 C 4.857123 4.409706 4.698489 3.557109 3.541102 17 H 5.506819 4.739410 5.240217 3.770052 3.429441 18 C 5.040163 5.282587 5.462216 4.765168 4.789369 19 H 5.220757 5.473790 5.806206 5.075665 4.911317 20 H 6.037177 6.283531 6.418248 5.646863 5.667522 21 C 4.174941 5.086329 5.000313 4.937587 5.235308 22 H 4.649358 5.595563 5.340442 5.365378 5.803469 23 O 3.536221 3.023589 3.317656 2.429970 2.612003 24 H 3.351407 2.696049 2.391450 2.140094 3.036312 25 H 2.477304 3.398203 2.998673 3.530143 4.208783 26 O 2.063529 1.415847 2.065103 2.390529 2.582658 27 C 3.491576 1.518582 2.144432 2.540312 2.830367 28 H 4.180531 2.171406 2.475088 2.835166 3.270429 29 H 3.299096 2.142374 2.486403 3.475277 3.789283 30 H 4.231511 2.158798 3.056664 2.777772 2.628982 31 C 2.143210 3.479190 3.628175 4.747015 4.952141 32 H 2.480653 3.400912 3.542591 4.835080 5.071659 33 H 2.478923 4.366594 4.312853 5.629165 5.919796 34 H 3.051945 3.937959 4.333067 5.032115 5.001840 35 O 4.616119 2.435515 2.705434 1.414107 2.078177 36 H 5.125554 2.736788 3.184956 1.954653 2.254467 37 Cl 5.006463 6.377320 6.315659 6.467742 6.664284 38 H 5.704737 4.389884 4.396717 3.070732 3.539787 39 Br 5.823320 5.732412 5.479280 4.886722 5.400487 40 O 3.021322 5.031164 4.486846 5.555290 6.198235 41 C 3.813040 5.581432 4.840522 5.959150 6.755966 42 H 4.612412 6.104177 5.437352 6.226257 6.978255 43 H 4.433097 6.408792 5.602259 6.919471 7.740385 44 H 3.409573 4.927392 4.072276 5.311149 6.212173 45 H 3.780974 5.832049 5.371884 6.330086 6.881942 11 12 13 14 15 11 C 0.000000 12 C 1.522937 0.000000 13 H 2.158245 1.091592 0.000000 14 C 2.381041 1.521926 2.134803 0.000000 15 H 3.351533 2.199026 2.423367 1.082903 0.000000 16 C 2.364371 2.345805 2.701711 1.520581 2.174713 17 H 2.906348 2.690582 2.591196 2.095063 2.334953 18 C 3.576122 3.771719 4.211924 2.671405 3.153173 19 H 4.133887 4.452447 4.697521 3.510243 3.897415 20 H 4.354164 4.234048 4.667999 2.864484 3.033937 21 C 3.749159 4.340487 5.031978 3.447964 4.188227 22 H 4.022944 4.429787 5.266092 3.439429 4.147319 23 O 1.439117 2.340845 2.797661 2.348257 3.279208 24 H 1.096427 2.153373 3.039050 2.823037 3.866172 25 H 2.556371 3.673515 4.525135 3.556128 4.604076 26 O 2.962887 4.394488 4.618487 4.978235 5.909416 27 C 3.891579 5.109861 5.158502 6.224249 7.100264 28 H 4.198595 5.254935 5.310773 6.525276 7.376278 29 H 4.677782 6.011813 6.139961 7.018680 7.945027 30 H 4.226683 5.299615 5.128670 6.409134 7.183586 31 C 5.114267 6.584172 6.917084 6.886137 7.840927 32 H 5.469115 6.963890 7.251409 7.469989 8.441706 33 H 5.814452 7.280426 7.715674 7.442121 8.413027 34 H 5.432860 6.813734 7.010282 7.044372 7.914327 35 O 2.330398 2.834482 2.900407 4.284483 5.016219 36 H 3.168084 3.618947 3.452325 5.085031 5.739961 37 Cl 5.439321 6.090452 6.693479 5.127295 5.723708 38 H 2.186193 1.084063 1.765578 2.196248 2.707900 39 Br 3.386012 2.882970 3.823407 1.964745 2.472098 40 O 4.723147 5.795924 6.657530 5.419988 6.374707 41 C 4.996330 5.886039 6.876201 5.529135 6.464204 42 H 5.052722 5.684582 6.702347 5.102480 5.932690 43 H 6.037034 6.951264 7.947968 6.605201 7.524857 44 H 4.456921 5.394917 6.400969 5.301686 6.294577 45 H 5.449242 6.442588 7.272197 5.885005 6.760419 16 17 18 19 20 16 C 0.000000 17 H 1.093210 0.000000 18 C 1.514336 2.125295 0.000000 19 H 2.119525 2.271008 1.088547 0.000000 20 H 2.164949 2.639466 1.087904 1.756872 0.000000 21 C 2.538490 3.419858 1.539258 2.140373 2.157666 22 H 2.991569 3.989144 2.169370 3.016716 2.379299 23 O 1.430581 2.051157 2.350719 2.751378 3.294729 24 H 2.988320 3.764520 3.925792 4.621872 4.655053 25 H 3.058899 4.019740 3.145784 3.756089 3.958852 26 O 4.091819 4.367143 4.651149 4.615139 5.724002 27 C 5.782573 5.952720 6.705462 6.791657 7.718314 28 H 6.324109 6.526991 7.365180 7.565514 8.326064 29 H 6.459322 6.688355 7.205639 7.232103 8.254314 30 H 5.876367 5.844508 6.848666 6.805719 7.858329 31 C 5.797292 6.156544 5.790419 5.553399 6.844366 32 H 6.495867 6.823582 6.668844 6.479684 7.738905 33 H 6.348434 6.808395 6.121027 5.901688 7.117506 34 H 5.809955 5.997042 5.752160 5.319932 6.801370 35 O 4.539818 4.756877 5.862300 6.301442 6.629667 36 H 5.258785 5.329522 6.599936 6.936768 7.395140 37 Cl 4.065632 4.711531 2.702381 2.689491 3.013684 38 H 3.326426 3.736856 4.657534 5.434806 5.016635 39 Br 2.939055 3.838561 3.336517 4.411249 3.256360 40 O 4.782454 5.728901 4.213088 4.639753 4.847822 41 C 5.277226 6.326069 4.859463 5.522481 5.316002 42 H 5.001205 6.077547 4.496369 5.281955 4.747447 43 H 6.349471 7.391211 5.850615 6.460368 6.265039 44 H 5.209160 6.251392 5.107740 5.822207 5.652035 45 H 5.141904 6.045982 4.299658 4.620886 4.823670 21 22 23 24 25 21 C 0.000000 22 H 1.083402 0.000000 23 O 2.649781 3.226310 0.000000 24 H 3.695735 3.751638 2.063967 0.000000 25 H 2.206669 2.377944 2.186534 2.035069 0.000000 26 O 4.427862 5.150768 2.723327 3.246993 3.164560 27 C 6.562288 7.105817 4.443855 4.087947 4.879676 28 H 7.222137 7.646797 5.036089 4.286335 5.391904 29 H 6.885953 7.455924 5.064089 4.738330 5.173851 30 H 6.916353 7.560036 4.645127 4.669391 5.487060 31 C 5.131146 5.904104 4.568667 5.116106 4.162298 32 H 6.044953 6.761034 5.172856 5.444517 4.799817 33 H 5.243412 5.948909 5.198682 5.675344 4.405897 34 H 5.311090 6.212982 4.706505 5.632091 4.713785 35 O 6.030149 6.277388 3.610107 2.638678 4.458072 36 H 6.831208 7.152237 4.320884 3.561809 5.282978 37 Cl 1.797558 2.334951 4.209170 5.396128 3.639347 38 H 5.068154 4.966842 3.276995 2.404476 4.172075 39 Br 3.403609 2.788128 3.477173 3.136191 3.438698 40 O 2.722308 2.729745 4.136233 4.130575 2.171344 41 C 3.420030 2.959484 4.735669 4.171963 2.604543 42 H 3.149266 2.389926 4.752458 4.280736 2.853164 43 H 4.363610 3.897508 5.790737 5.176769 3.637754 44 H 3.821816 3.411173 4.495912 3.505907 2.362404 45 H 2.780863 2.811740 4.679015 4.949021 2.936123 26 27 28 29 30 26 O 0.000000 27 C 2.397844 0.000000 28 H 3.352827 1.091066 0.000000 29 H 2.626077 1.088501 1.761981 0.000000 30 H 2.680865 1.091861 1.776340 1.768879 0.000000 31 C 2.394369 3.937279 4.908649 3.429249 4.280585 32 H 2.643955 3.449708 4.360542 2.706077 3.837625 33 H 3.343585 4.892524 5.797694 4.308666 5.325488 34 H 2.660071 4.324269 5.379516 3.912551 4.400462 35 O 3.643219 2.919327 2.654926 3.929404 3.237609 36 H 3.952860 2.711036 2.288838 3.764369 2.827734 37 Cl 5.439888 7.756337 8.538553 7.899869 8.064336 38 H 5.097755 5.466925 5.403316 6.384874 5.763489 39 Br 5.901374 7.165397 7.371718 7.827186 7.602156 40 O 4.501027 6.342004 6.929720 6.302987 7.022190 41 C 5.381477 6.899385 7.294761 6.930339 7.691139 42 H 5.920960 7.510669 7.884872 7.667258 8.242444 43 H 6.197657 7.632482 8.007267 7.545254 8.474352 44 H 4.980383 6.189971 6.466409 6.261436 7.052369 45 H 5.146824 7.137054 7.787976 7.067203 7.752302 31 32 33 34 35 31 C 0.000000 32 H 1.088862 0.000000 33 H 1.089741 1.769390 0.000000 34 H 1.090627 1.769385 1.771207 0.000000 35 O 5.897100 5.818047 6.756011 6.280249 0.000000 36 H 6.163540 5.953078 7.092836 6.480876 0.959640 37 Cl 5.428032 6.471451 5.262886 5.460601 7.663801 38 H 7.277363 7.570137 7.945667 7.616677 2.831450 39 Br 7.470017 8.083472 7.800270 7.838947 5.246558 40 O 4.305584 5.073685 3.990482 4.948557 6.493588 41 C 5.468916 6.090432 5.189692 6.216029 6.641607 42 H 6.256927 6.944267 6.045566 6.904379 6.877512 43 H 5.958822 6.532928 5.508168 6.759909 7.561803 44 H 5.336173 5.801734 5.203732 6.170896 5.835450 45 H 4.710015 5.576451 4.261360 5.225932 7.340216 36 37 38 39 40 36 H 0.000000 37 Cl 8.408208 0.000000 38 H 3.637271 6.857717 0.000000 39 Br 6.171380 5.017078 2.937448 0.000000 40 O 7.271207 3.079495 6.247763 4.845695 0.000000 41 C 7.490318 4.039177 6.102785 4.490905 1.435003 42 H 7.780419 3.841687 5.872018 3.813512 2.097786 43 H 8.385226 4.674855 7.121648 5.471725 2.069596 44 H 6.675688 4.777727 5.491814 4.329268 2.040433 45 H 8.113524 2.558732 6.956381 5.286037 0.965329 41 42 43 44 45 41 C 0.000000 42 H 1.093591 0.000000 43 H 1.088053 1.783626 0.000000 44 H 1.090479 1.788108 1.777235 0.000000 45 H 1.981274 2.377803 2.332896 2.851561 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167437 1.297688 0.072497 2 6 0 -0.994250 2.037072 -0.477862 3 1 0 -1.011231 1.893867 -1.560808 4 1 0 -0.809862 3.100732 -0.328738 5 6 0 -2.353569 1.655858 0.113295 6 1 0 -2.247585 1.525007 1.195354 7 6 0 -3.035451 -0.682094 0.346385 8 1 0 -2.700613 -0.477520 1.369540 9 6 0 -2.200106 -1.854665 -0.194873 10 1 0 -2.428370 -1.990044 -1.258382 11 6 0 -0.703557 -1.613609 -0.049101 12 6 0 0.195760 -2.778124 -0.442129 13 1 0 -0.223409 -3.304205 -1.301844 14 6 0 1.477183 -2.084220 -0.881120 15 1 0 2.109686 -2.686717 -1.521133 16 6 0 0.913660 -0.872437 -1.606509 17 1 0 0.635410 -1.232848 -2.600385 18 6 0 1.674710 0.426134 -1.773033 19 1 0 1.257816 0.950994 -2.630737 20 1 0 2.728742 0.248438 -1.975457 21 6 0 1.542388 1.346862 -0.546629 22 1 0 2.273623 1.079891 0.206884 23 8 0 -0.287648 -0.535340 -0.906663 24 1 0 -0.497269 -1.325525 0.988495 25 1 0 0.046332 0.634045 0.910457 26 8 0 -2.791937 0.444302 -0.476145 27 6 0 -4.522688 -0.988698 0.360914 28 1 0 -4.755215 -1.815999 1.033169 29 1 0 -5.069220 -0.113212 0.706836 30 1 0 -4.871544 -1.239283 -0.642913 31 6 0 -3.379643 2.743310 -0.156507 32 1 0 -4.345961 2.454825 0.254135 33 1 0 -3.074164 3.684091 0.300824 34 1 0 -3.491056 2.897523 -1.230412 35 8 0 -2.451990 -3.039120 0.535414 36 1 0 -3.297314 -3.405151 0.266424 37 17 0 1.965601 3.016606 -1.060497 38 1 0 0.337683 -3.491508 0.361694 39 35 0 2.605554 -1.649815 0.667523 40 8 0 0.532879 2.621668 1.636654 41 6 0 1.180431 2.047396 2.781260 42 1 0 2.167220 1.651819 2.524928 43 1 0 1.278849 2.802253 3.558669 44 1 0 0.538951 1.241644 3.139605 45 1 0 1.054656 3.363179 1.305338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779281 0.2293220 0.1555366 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.4666404866 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.4199053063 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.02D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000844 -0.001684 0.007274 Ang= 0.86 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23604075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1911 871. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2798 1377. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72691262 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018579 0.000028210 0.000074481 2 6 -0.000025873 -0.000000614 -0.000068655 3 1 -0.000033085 0.000019046 0.000078401 4 1 -0.000010906 -0.000037247 -0.000038894 5 6 -0.000247968 -0.000188861 0.000046938 6 1 0.000044544 -0.000065219 -0.000453971 7 6 0.000287870 0.000135850 -0.000093222 8 1 0.000011923 -0.000101311 0.000076441 9 6 0.000139777 -0.000066729 -0.000068041 10 1 -0.000017219 0.000011625 0.000157157 11 6 0.000005018 -0.000023506 0.000035884 12 6 0.000079156 -0.000043214 0.000017592 13 1 0.000000872 -0.000073901 -0.000071625 14 6 -0.000002206 -0.000102583 0.000056888 15 1 -0.000016222 -0.000031265 -0.000050864 16 6 -0.000106445 -0.000010896 0.000086834 17 1 -0.000030824 -0.000061306 -0.000183598 18 6 0.000055496 0.000045486 0.000050029 19 1 -0.000035627 0.000066557 -0.000124234 20 1 0.000040304 0.000006080 0.000017459 21 6 -0.000028694 -0.000016463 0.000014993 22 1 0.000003404 -0.000056938 0.000119909 23 8 -0.000099858 -0.000027215 -0.000025810 24 1 0.000090528 0.000025381 -0.000007578 25 1 -0.000285072 -0.000054117 -0.000011373 26 8 -0.000034383 0.000130948 0.000306283 27 6 -0.000089502 -0.000806427 0.000164684 28 1 0.000102218 0.000856566 -0.000487251 29 1 -0.000427721 0.000070595 0.000111871 30 1 0.000117745 0.000191270 0.000220471 31 6 0.000258264 -0.000497488 0.000062851 32 1 0.000144980 -0.000072616 -0.000006652 33 1 0.000010340 0.000227344 0.000091870 34 1 -0.000059883 0.000176139 -0.000128552 35 8 -0.001812177 -0.001476113 -0.000920243 36 1 0.001943246 0.001785967 0.000877768 37 17 0.000046214 0.000064327 -0.000059298 38 1 0.000032787 -0.000075593 0.000059322 39 35 -0.000037022 -0.000016518 0.000057630 40 8 0.002178559 0.001250064 0.001046503 41 6 -0.000109275 -0.001229554 -0.001133718 42 1 -0.002200588 0.000156283 -0.000112395 43 1 -0.000137869 -0.000073080 -0.000106596 44 1 0.000943965 0.002271183 -0.001020815 45 1 -0.000670213 -0.002310148 0.001341126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310148 RMS 0.000591136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00036 0.00078 0.00099 0.00147 Eigenvalues --- 0.00176 0.00200 0.00235 0.00286 0.00293 Eigenvalues --- 0.00354 0.00404 0.00427 0.00521 0.00558 Eigenvalues --- 0.00699 0.00761 0.00909 0.00983 0.01223 Eigenvalues --- 0.01252 0.01514 0.01719 0.01850 0.02132 Eigenvalues --- 0.02342 0.02430 0.02533 0.02626 0.03111 Eigenvalues --- 0.03188 0.03266 0.03981 0.04061 0.04210 Eigenvalues --- 0.04586 0.04887 0.04908 0.04989 0.05108 Eigenvalues --- 0.05352 0.05558 0.05609 0.05750 0.05904 Eigenvalues --- 0.06120 0.06154 0.06294 0.06415 0.06484 Eigenvalues --- 0.06796 0.07057 0.07371 0.07933 0.08254 Eigenvalues --- 0.09077 0.09280 0.09593 0.09890 0.10083 Eigenvalues --- 0.10527 0.10790 0.11246 0.11342 0.11769 Eigenvalues --- 0.12764 0.13066 0.13409 0.13445 0.14077 Eigenvalues --- 0.14817 0.14899 0.15835 0.16232 0.17482 Eigenvalues --- 0.18136 0.18519 0.19134 0.19181 0.19546 Eigenvalues --- 0.20953 0.23630 0.24126 0.25400 0.27662 Eigenvalues --- 0.29742 0.30883 0.32356 0.34541 0.35596 Eigenvalues --- 0.38165 0.40592 0.44415 0.49060 0.49756 Eigenvalues --- 0.51495 0.53024 0.57163 0.58526 0.61170 Eigenvalues --- 0.63546 0.65937 0.67472 0.68401 0.72846 Eigenvalues --- 0.73207 0.73534 0.75694 0.76687 0.78880 Eigenvalues --- 0.80998 0.81050 0.81983 0.83558 0.84028 Eigenvalues --- 0.84199 0.84886 0.85360 0.86248 0.87350 Eigenvalues --- 0.87829 0.89070 0.91075 0.92024 0.93019 Eigenvalues --- 0.95585 0.98905 1.18018 1.20159 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54413 0.45303 -0.26640 -0.21397 -0.21097 Z43 Z45 X4 Z23 Z3 1 -0.19624 -0.16107 -0.15052 -0.13617 0.13207 RFO step: Lambda0=8.686709675D-08 Lambda=-5.61907695D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 TrRot= -0.000864 0.001483 -0.000496 2.027648 0.000857 -2.027430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47906 -0.00002 0.00000 0.00678 0.00531 -0.47375 Y1 2.50629 0.00003 0.00000 0.01116 0.01265 2.51894 Z1 0.14568 0.00007 0.00000 0.00100 -0.00161 0.14407 X2 -2.90376 -0.00003 0.00000 -0.00347 -0.00464 -2.90840 Y2 3.22604 0.00000 0.00000 0.00285 0.00289 3.22893 Z2 -1.06096 -0.00007 0.00000 0.01562 0.01154 -1.04942 X3 -2.72518 -0.00003 0.00000 -0.01270 -0.01304 -2.73823 Y3 2.94211 0.00002 0.00000 0.01252 0.01103 2.95314 Z3 -3.09807 0.00008 0.00000 0.01339 0.00959 -3.08848 X4 -3.14838 -0.00001 0.00000 -0.01335 -0.01506 -3.16345 Y4 5.25533 -0.00004 0.00000 0.00072 0.00091 5.25624 Z4 -0.80963 -0.00004 0.00000 0.02496 0.01923 -0.79040 X5 -5.23741 -0.00025 0.00000 0.00770 0.00647 -5.23095 Y5 1.82424 -0.00019 0.00000 -0.01297 -0.01268 1.81155 Z5 -0.08405 0.00005 0.00000 0.02317 0.01931 -0.06475 X6 -5.11042 0.00004 0.00000 0.02633 0.02436 -5.08606 Y6 1.65798 -0.00007 0.00000 -0.03569 -0.03379 1.62419 Z6 1.97475 -0.00045 0.00000 0.02121 0.01755 1.99230 X7 -5.26989 0.00029 0.00000 -0.01256 -0.01295 -5.28284 Y7 -2.77454 0.00014 0.00000 -0.01896 -0.01835 -2.79289 Z7 0.38934 -0.00009 0.00000 -0.02335 -0.02369 0.36565 X8 -4.89784 0.00001 0.00000 -0.03325 -0.03450 -4.93234 Y8 -2.21212 -0.00010 0.00000 -0.04107 -0.03887 -2.25099 Z8 2.34726 0.00008 0.00000 -0.01124 -0.01187 2.33539 X9 -3.07302 0.00014 0.00000 -0.00258 -0.00228 -3.07530 Y9 -4.46795 -0.00007 0.00000 -0.00789 -0.00747 -4.47541 Z9 -0.47909 -0.00007 0.00000 -0.01931 -0.01753 -0.49661 X10 -3.28354 -0.00002 0.00000 0.01150 0.01265 -3.27089 Y10 -4.84907 0.00001 0.00000 0.00486 0.00368 -4.84539 Z10 -2.50418 0.00016 0.00000 -0.02390 -0.02190 -2.52608 X11 -0.50821 0.00001 0.00000 -0.00972 -0.00986 -0.51807 Y11 -3.23760 -0.00002 0.00000 -0.00078 0.00056 -3.23704 Z11 -0.04394 0.00004 0.00000 0.00458 0.00638 -0.03756 X12 1.78192 0.00008 0.00000 -0.00181 -0.00138 1.78053 Y12 -4.88050 -0.00004 0.00000 0.00117 0.00258 -4.87792 Z12 -0.62591 0.00002 0.00000 0.02527 0.02920 -0.59671 X13 1.40625 0.00000 0.00000 0.00987 0.01118 1.41743 Y13 -6.06851 -0.00007 0.00000 -0.00986 -0.00978 -6.07829 Z13 -2.26990 -0.00007 0.00000 0.02995 0.03466 -2.23523 X14 3.79107 0.00000 0.00000 -0.00308 -0.00280 3.78827 Y14 -2.95045 -0.00010 0.00000 0.00177 0.00307 -2.94738 Z14 -1.33983 0.00006 0.00000 0.02485 0.02806 -1.31177 X15 5.33271 -0.00002 0.00000 0.00338 0.00424 5.33695 Y15 -3.71818 -0.00003 0.00000 -0.00043 0.00037 -3.71781 Z15 -2.44512 -0.00005 0.00000 0.03517 0.03955 -2.40557 X16 2.22237 -0.00011 0.00000 -0.00134 -0.00091 2.22146 Y16 -1.05994 -0.00001 0.00000 -0.00835 -0.00856 -1.06850 Z16 -2.83049 0.00009 0.00000 0.00970 0.01087 -2.81962 X17 2.03122 -0.00003 0.00000 0.00326 0.00459 2.03582 Y17 -1.87478 -0.00006 0.00000 -0.02088 -0.02258 -1.89735 Z17 -4.71922 -0.00018 0.00000 0.01389 0.01563 -4.70360 X18 2.93723 0.00006 0.00000 -0.00155 -0.00160 2.93563 Y18 1.69591 0.00005 0.00000 -0.00979 -0.01007 1.68584 Z18 -3.11941 0.00005 0.00000 -0.00708 -0.00777 -3.12717 X19 2.01208 -0.00004 0.00000 -0.00237 -0.00193 2.01015 Y19 2.41581 0.00007 0.00000 -0.02045 -0.02224 2.39357 Z19 -4.80977 -0.00012 0.00000 -0.01165 -0.01323 -4.82299 X20 4.96433 0.00004 0.00000 -0.00154 -0.00155 4.96279 Y20 1.92778 0.00001 0.00000 -0.01153 -0.01156 1.91622 Z20 -3.37155 0.00002 0.00000 -0.00964 -0.00973 -3.38128 X21 2.06119 -0.00003 0.00000 0.00143 0.00017 2.06136 Y21 3.31355 -0.00002 0.00000 0.00615 0.00740 3.32095 Z21 -0.86624 0.00001 0.00000 -0.01657 -0.01884 -0.88508 X22 3.43261 0.00000 0.00000 0.00566 0.00385 3.43646 Y22 3.22621 -0.00006 0.00000 0.02037 0.02309 3.24931 Z22 0.65138 0.00012 0.00000 -0.01852 -0.02021 0.63116 X23 -0.21684 -0.00010 0.00000 -0.00229 -0.00229 -0.21913 Y23 -1.07351 -0.00003 0.00000 -0.00174 -0.00158 -1.07509 Z23 -1.66496 -0.00003 0.00000 0.00538 0.00563 -1.65933 X24 -0.41469 0.00009 0.00000 -0.02796 -0.02899 -0.44367 Y24 -2.59141 0.00003 0.00000 0.00226 0.00513 -2.58628 Z24 1.92244 -0.00001 0.00000 0.00469 0.00602 1.92846 X25 -0.45254 -0.00029 0.00000 0.01352 0.01172 -0.44082 Y25 1.24997 -0.00005 0.00000 0.01505 0.01778 1.26775 Z25 1.74369 -0.00001 0.00000 0.00458 0.00294 1.74663 X26 -5.32034 -0.00003 0.00000 0.00522 0.00494 -5.31540 Y26 -0.61377 0.00013 0.00000 -0.00186 -0.00246 -0.61623 Z26 -1.18772 0.00031 0.00000 -0.00208 -0.00411 -1.19183 X27 -7.80315 -0.00009 0.00000 -0.01219 -0.01222 -7.81537 Y27 -4.11665 -0.00081 0.00000 -0.02072 -0.02080 -4.13745 Z27 0.26067 0.00016 0.00000 -0.06467 -0.06493 0.19574 X28 -7.87170 0.00010 0.00000 -0.02570 -0.02586 -7.89756 Y28 -5.73109 0.00086 0.00000 -0.01894 -0.01805 -5.74914 Z28 1.54129 -0.00049 0.00000 -0.06886 -0.06792 1.47337 X29 -9.29649 -0.00043 0.00000 -0.02570 -0.02622 -9.32271 Y29 -2.81232 0.00007 0.00000 -0.02769 -0.02768 -2.84001 Z29 0.80819 0.00011 0.00000 -0.07984 -0.08168 0.72651 X30 -8.17874 0.00012 0.00000 0.01403 0.01487 -8.16387 Y30 -4.76969 0.00019 0.00000 -0.01565 -0.01729 -4.78698 Z30 -1.66020 0.00022 0.00000 -0.07061 -0.07051 -1.73071 X31 -7.63452 0.00026 0.00000 -0.00272 -0.00402 -7.63854 Y31 3.25107 -0.00050 0.00000 -0.00740 -0.00813 3.24294 Z31 -0.76279 0.00006 0.00000 0.06321 0.05733 -0.70546 X32 -9.28308 0.00014 0.00000 0.00858 0.00725 -9.27583 Y32 2.22269 -0.00007 0.00000 -0.03161 -0.03218 2.19051 Z32 -0.08560 -0.00001 0.00000 0.05424 0.04855 -0.03705 X33 -7.63330 0.00001 0.00000 -0.00994 -0.01200 -7.64530 Y33 5.12573 0.00023 0.00000 -0.02173 -0.02177 5.10396 Z33 0.08950 0.00009 0.00000 0.10440 0.09709 0.18659 X34 -7.78465 -0.00006 0.00000 -0.01603 -0.01662 -7.80127 Y34 3.45695 0.00018 0.00000 0.03794 0.03560 3.49255 Z34 -2.80797 -0.00013 0.00000 0.06457 0.05844 -2.74953 X35 -2.99575 -0.00181 0.00000 -0.00110 -0.00082 -2.99657 Y35 -6.73977 -0.00148 0.00000 -0.01776 -0.01625 -6.75602 Z35 0.92586 -0.00092 0.00000 -0.03616 -0.03259 0.89328 X36 -4.30036 0.00194 0.00000 -0.03800 -0.03728 -4.33765 Y36 -7.85439 0.00179 0.00000 0.02089 0.02169 -7.83269 Z36 0.33915 0.00088 0.00000 0.01179 0.01569 0.35483 X37 2.01185 0.00005 0.00000 -0.00673 -0.00831 2.00355 Y37 6.55939 0.00006 0.00000 -0.00103 -0.00058 6.55881 Z37 -1.86672 -0.00006 0.00000 -0.04431 -0.04910 -1.91582 X38 2.31512 0.00003 0.00000 -0.00717 -0.00707 2.30805 Y38 -6.08852 -0.00008 0.00000 0.01102 0.01376 -6.07475 Z38 0.94033 0.00006 0.00000 0.03534 0.04039 0.98072 X39 5.41395 -0.00004 0.00000 -0.02063 -0.02181 5.39214 Y39 -1.54430 -0.00002 0.00000 0.02028 0.02426 -1.52004 Z39 1.68905 0.00006 0.00000 0.02635 0.02906 1.71811 X40 -0.70791 0.00218 0.00000 0.04695 0.04380 -0.66411 Y40 5.12333 0.00125 0.00000 0.02809 0.03179 5.15513 Z40 3.07353 0.00105 0.00000 -0.00670 -0.01141 3.06212 X41 0.62542 -0.00011 0.00000 0.03146 0.02760 0.65303 Y41 4.43971 -0.00123 0.00000 0.02393 0.02965 4.46936 Z41 5.33373 -0.00113 0.00000 -0.01383 -0.01752 5.31622 X42 2.65216 -0.00220 0.00000 0.01959 0.01592 2.66808 Y42 4.24000 0.00016 0.00000 0.00324 0.00913 4.24912 Z42 4.98268 -0.00011 0.00000 -0.01718 -0.01993 4.96274 X43 0.31003 -0.00014 0.00000 0.04548 0.04077 0.35080 Y43 5.87210 -0.00007 0.00000 0.02683 0.03359 5.90569 Z43 6.77472 -0.00011 0.00000 -0.01353 -0.01843 6.75629 X44 -0.15614 0.00094 0.00000 0.01903 0.01533 -0.14081 Y44 2.64384 0.00227 0.00000 0.04252 0.04856 2.69239 Z44 5.97444 -0.00102 0.00000 -0.01620 -0.01882 5.95562 X45 -0.11261 -0.00067 0.00000 0.05428 0.05100 -0.06160 Y45 6.73977 -0.00231 0.00000 0.02017 0.02354 6.76331 Z45 2.47313 0.00134 0.00000 0.00634 0.00062 2.47374 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.097089 0.001800 NO RMS Displacement 0.025684 0.001200 NO Predicted change in Energy=-1.600298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250698 1.332964 0.076238 2 6 0 -1.539058 1.708676 -0.555328 3 1 0 -1.449007 1.562735 -1.634352 4 1 0 -1.674024 2.781481 -0.418263 5 6 0 -2.768099 0.958632 -0.034262 6 1 0 -2.691429 0.859484 1.054278 7 6 0 -2.795557 -1.477936 0.193495 8 1 0 -2.610084 -1.191173 1.235835 9 6 0 -1.627378 -2.368287 -0.262797 10 1 0 -1.730880 -2.564070 -1.336746 11 6 0 -0.274153 -1.712969 -0.019875 12 6 0 0.942218 -2.581284 -0.315763 13 1 0 0.750072 -3.216494 -1.182834 14 6 0 2.004667 -1.559684 -0.694160 15 1 0 2.824190 -1.967379 -1.272971 16 6 0 1.175549 -0.565424 -1.492078 17 1 0 1.077309 -1.004036 -2.489036 18 6 0 1.553471 0.892106 -1.654828 19 1 0 1.063725 1.266623 -2.552218 20 1 0 2.626194 1.014019 -1.789295 21 6 0 1.090826 1.757372 -0.468363 22 1 0 1.818495 1.719459 0.333997 23 8 0 -0.115958 -0.568915 -0.878079 24 1 0 -0.234782 -1.368602 1.020495 25 1 0 -0.233271 0.670865 0.924279 26 8 0 -2.812786 -0.326094 -0.630690 27 6 0 -4.135716 -2.189444 0.103581 28 1 0 -4.179209 -3.042313 0.779673 29 1 0 -4.933365 -1.502867 0.384454 30 1 0 -4.320134 -2.533161 -0.915854 31 6 0 -4.042142 1.716088 -0.373313 32 1 0 -4.908558 1.159166 -0.019605 33 1 0 -4.045718 2.700898 0.098739 34 1 0 -4.128252 1.848180 -1.454989 35 8 0 -1.585718 -3.575132 0.472703 36 1 0 -2.295383 -4.144884 0.187770 37 17 0 1.060231 3.470774 -1.013807 38 1 0 1.221365 -3.214621 0.518975 39 35 0 2.853395 -0.804368 0.909186 40 8 0 -0.351433 2.727975 1.620403 41 6 0 0.345567 2.365084 2.813220 42 1 0 1.411888 2.248540 2.626171 43 1 0 0.185638 3.125155 3.575272 44 1 0 -0.074515 1.424754 3.151577 45 1 0 -0.032600 3.578991 1.309049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483208 0.000000 3 H 2.101156 1.092567 0.000000 4 H 2.090116 1.089914 1.736331 0.000000 5 C 2.547477 1.531214 2.159915 2.160378 0.000000 6 H 2.671687 2.154046 3.044159 2.626321 1.095732 7 C 3.793576 3.506283 3.794720 4.446877 2.447343 8 H 3.644535 3.572742 4.143680 4.403888 2.501955 9 C 3.963515 4.088398 4.167242 5.152324 3.524466 10 H 4.401629 4.347846 4.147112 5.424182 3.896372 11 C 3.047540 3.687051 3.836281 4.724238 3.654781 12 C 4.110725 4.961641 4.962814 5.967786 5.135825 13 H 4.825389 5.467283 5.280232 6.514331 5.579285 14 C 3.748013 4.822804 4.749876 5.696893 5.436605 15 H 4.708245 5.750333 5.554504 6.596675 6.431923 16 C 2.845642 3.663076 3.381951 4.524921 4.472173 17 H 3.715617 4.235966 3.701495 5.117427 4.966401 18 C 2.538892 3.382221 3.076529 3.938978 4.615910 19 H 2.939539 3.310205 2.691464 3.787324 4.595414 20 H 3.443610 4.399381 4.114895 4.847218 5.672883 21 C 1.508775 2.631773 2.801458 2.948848 3.964560 22 H 2.120703 3.473353 3.817791 3.727127 4.663831 23 O 2.132141 2.704959 2.625434 3.723460 3.174788 24 H 2.861876 3.695131 4.137063 4.622188 3.598086 25 H 1.076035 2.229656 2.969855 2.886673 2.725245 26 O 3.133132 2.401739 2.536712 3.316462 1.417125 27 C 5.244185 4.729919 4.931294 5.571566 3.435078 28 H 5.922084 5.596832 5.872648 6.451944 4.319871 29 H 5.483093 4.766394 5.061052 5.442728 3.304947 30 H 5.700129 5.085031 5.053312 5.957760 3.921560 31 C 3.837177 2.509704 2.887575 2.597126 1.520487 32 H 4.662087 3.455791 3.839111 3.640473 2.149883 33 H 4.034095 2.774103 3.322939 2.428727 2.164599 34 H 4.200659 2.744591 2.700372 2.822957 2.158652 35 O 5.101850 5.383089 5.554822 6.419357 4.712754 36 H 5.848076 5.948813 6.050900 6.980536 5.130169 37 Cl 2.734404 3.173562 3.212782 2.882004 4.682571 38 H 4.800366 5.745686 5.881396 6.724204 5.799821 39 Br 3.859714 5.268191 5.530229 5.926041 5.966528 40 O 2.083422 2.680155 3.627105 2.430693 3.421807 41 C 2.985276 3.915329 4.862629 3.833356 4.447603 42 H 3.178777 4.372810 5.177558 4.367545 5.119966 43 H 3.955449 4.694981 5.679208 4.418685 5.142676 44 H 3.081748 3.995828 4.981304 4.140398 4.197884 45 H 2.571385 3.040295 3.838634 2.512748 4.019169 6 7 8 9 10 6 H 0.000000 7 C 2.493055 0.000000 8 H 2.060285 1.096862 0.000000 9 C 3.644914 1.538041 2.144110 0.000000 10 H 4.284901 2.157513 3.045656 1.096545 0.000000 11 C 3.689789 2.541309 2.702898 1.523047 2.140228 12 C 5.188380 3.930355 4.118097 2.578953 2.861495 13 H 5.784652 4.181908 4.608963 2.686669 2.569916 14 C 5.564416 4.882291 5.015637 3.745886 3.921226 15 H 6.620370 5.828519 6.035557 4.582318 4.594428 16 C 4.844358 4.409480 4.707875 3.552160 3.530728 17 H 5.498287 4.734939 5.244670 3.759342 3.412829 18 C 5.035821 5.286534 5.480071 4.762952 4.778419 19 H 5.222428 5.474084 5.821252 5.069127 4.895037 20 H 6.032156 6.287820 6.436839 5.644738 5.656113 21 C 4.174936 5.099927 5.029409 4.944892 5.233639 22 H 4.647341 5.615386 5.375631 5.379579 5.808448 23 O 3.522411 3.025697 3.328138 2.429136 2.607488 24 H 3.316718 2.693224 2.391634 2.141386 3.037111 25 H 2.468808 3.422967 3.035374 3.548117 4.221359 26 O 2.063841 1.416445 2.067212 2.389788 2.584100 27 C 3.505104 1.519985 2.146182 2.541254 2.828095 28 H 4.184845 2.169188 2.469202 2.837763 3.271432 29 H 3.325003 2.146464 2.493920 3.478137 3.787426 30 H 4.247839 2.160668 3.058589 2.775716 2.623422 31 C 2.143878 3.475202 3.618330 4.746095 4.958819 32 H 2.481672 3.385925 3.518978 4.823713 5.069022 33 H 2.477491 4.362858 4.301424 5.628117 5.927814 34 H 3.055880 3.944189 4.333940 5.045224 5.022880 35 O 4.607238 2.437191 2.704618 1.413921 2.077841 36 H 5.094250 2.713451 3.149903 1.950779 2.267550 37 Cl 5.017047 6.388616 6.345538 6.471622 6.656871 38 H 5.674049 4.388357 4.391837 3.072912 3.547205 39 Br 5.790901 5.733810 5.486887 4.888427 5.399661 40 O 3.047513 5.069467 4.539727 5.580893 6.217182 41 C 3.818907 5.612345 4.885794 5.979899 6.769816 42 H 4.608419 6.124306 5.471829 6.236855 6.981613 43 H 4.445918 6.443011 5.649754 6.942313 7.756820 44 H 3.400945 4.957815 4.116097 5.334463 6.228909 45 H 3.811823 5.869489 5.422476 6.354851 6.900839 11 12 13 14 15 11 C 0.000000 12 C 1.523509 0.000000 13 H 2.159189 1.091890 0.000000 14 C 2.381423 1.521726 2.134908 0.000000 15 H 3.351821 2.198851 2.422887 1.082984 0.000000 16 C 2.363445 2.345603 2.702746 1.520744 2.175202 17 H 2.902721 2.688695 2.590024 2.095309 2.336330 18 C 3.577666 3.772422 4.212936 2.671654 3.152332 19 H 4.132873 4.452290 4.698077 3.510806 3.898009 20 H 4.356526 4.234770 4.667427 2.865234 3.032248 21 C 3.756005 4.343882 5.036460 3.448036 4.186372 22 H 4.035587 4.436941 5.273134 3.441591 4.145665 23 O 1.438887 2.342128 2.802241 2.347871 3.279651 24 H 1.096590 2.154418 3.039623 2.826957 3.869862 25 H 2.564326 3.673685 4.529730 3.550080 4.597425 26 O 2.956548 4.391483 4.620956 4.973291 5.906085 27 C 3.892806 5.110264 5.155639 6.223928 7.098204 28 H 4.201893 5.257523 5.308445 6.527687 7.376750 29 H 4.681441 6.014629 6.139574 7.021604 7.946225 30 H 4.224388 5.296675 5.123007 6.403117 7.175584 31 C 5.106965 6.581380 6.924666 6.884586 7.843713 32 H 5.452236 6.950558 7.247041 7.459213 8.434548 33 H 5.806978 7.276865 7.723830 7.442338 8.418434 34 H 5.440167 6.828445 7.037261 7.057273 7.932722 35 O 2.330341 2.828405 2.885366 4.279540 5.007948 36 H 3.169022 3.630489 3.466303 5.094260 5.751984 37 Cl 5.444233 6.093325 6.696591 5.128318 5.722956 38 H 2.186753 1.084355 1.765863 2.196377 2.708455 39 Br 3.386778 2.882799 3.823464 1.965086 2.472904 40 O 4.734815 5.797457 6.663946 5.412249 6.364161 41 C 5.004098 5.883289 6.876488 5.518889 6.450641 42 H 5.053498 5.674748 6.694260 5.087097 5.913702 43 H 6.045158 6.948095 7.948250 6.594289 7.510082 44 H 4.465789 5.394862 6.403768 5.293351 6.283763 45 H 5.461614 6.445097 7.280156 5.879565 6.752058 16 17 18 19 20 16 C 0.000000 17 H 1.093598 0.000000 18 C 1.514499 2.125556 0.000000 19 H 2.119622 2.271578 1.088771 0.000000 20 H 2.165029 2.638414 1.087971 1.757035 0.000000 21 C 2.539794 3.421794 1.539619 2.141033 2.157496 22 H 2.994766 3.992029 2.170294 3.017445 2.378737 23 O 1.430033 2.051438 2.350514 2.750199 3.294752 24 H 2.991179 3.764479 3.932684 4.625452 4.664439 25 H 3.058099 4.021646 3.145344 3.758079 3.956992 26 O 4.087307 4.364160 4.647265 4.610461 5.720208 27 C 5.778676 5.941589 6.704834 6.784677 7.718069 28 H 6.322125 6.516903 7.366823 7.560211 8.328682 29 H 6.459024 6.680867 7.209272 7.229052 8.258743 30 H 5.865709 5.826278 6.839427 6.789843 7.848366 31 C 5.803553 6.171234 5.799320 5.569517 6.853073 32 H 6.492976 6.827015 6.671064 6.487976 7.741148 33 H 6.360910 6.831436 6.139840 5.932210 7.136150 34 H 5.827278 6.025135 5.765066 5.338422 6.813966 35 O 4.532471 4.740691 5.859788 6.293829 6.627001 36 H 5.261348 5.329659 6.601523 6.933652 7.398985 37 Cl 4.066072 4.711742 2.702540 2.687937 3.014842 38 H 3.326360 3.735715 4.658424 5.434944 5.018271 39 Br 2.939104 3.839566 3.337963 4.412850 3.261894 40 O 4.781809 5.732076 4.210251 4.642089 4.840450 41 C 5.273741 6.324582 4.857175 5.523613 5.311289 42 H 4.993418 6.070958 4.492985 5.282148 4.742881 43 H 6.346522 7.390611 5.849053 6.463073 6.260335 44 H 5.204517 6.248379 5.102507 5.818408 5.645773 45 H 5.146077 6.054872 4.303433 4.632317 4.821618 21 22 23 24 25 21 C 0.000000 22 H 1.083845 0.000000 23 O 2.652510 3.232320 0.000000 24 H 3.707512 3.771385 2.063541 0.000000 25 H 2.207529 2.378598 2.190734 2.041736 0.000000 26 O 4.427795 5.153996 2.719016 3.234090 3.172657 27 C 6.574285 7.126377 4.443897 4.090452 4.907544 28 H 7.236564 7.671086 5.037445 4.291598 5.420243 29 H 6.902705 7.481547 5.066919 4.743338 5.206477 30 H 6.920073 7.571636 4.640558 4.668591 5.509475 31 C 5.134014 5.903166 4.570662 5.094507 4.157371 32 H 6.045813 6.759601 5.166456 5.414388 4.794545 33 H 5.253183 5.950425 5.204696 5.650990 4.397419 34 H 5.312293 6.211348 4.719501 5.624484 4.713583 35 O 6.040289 6.296078 3.608621 2.644595 4.479010 36 H 6.836194 7.164907 4.321282 3.556297 5.290198 37 Cl 1.798386 2.336374 4.209624 5.406940 3.642638 38 H 5.070758 4.973522 3.277186 2.404095 4.168602 39 Br 3.401000 2.787753 3.473732 3.141272 3.421119 40 O 2.717559 2.716714 4.143350 4.141912 2.174914 41 C 3.419578 2.955148 4.737831 4.182233 2.602600 42 H 3.149677 2.387325 4.748908 4.286424 2.844651 43 H 4.363620 3.892053 5.793915 5.186279 3.636865 44 H 3.817410 3.407213 4.496060 3.517105 2.356779 45 H 2.782009 2.799132 4.689947 4.960122 2.940325 26 27 28 29 30 26 O 0.000000 27 C 2.400286 0.000000 28 H 3.351729 1.089210 0.000000 29 H 2.629100 1.089277 1.759217 0.000000 30 H 2.687854 1.091512 1.775924 1.768717 0.000000 31 C 2.397512 3.935653 4.898015 3.424932 4.292755 32 H 2.640394 3.438845 4.338574 2.692638 3.844838 33 H 3.348860 4.891173 5.784978 4.305948 5.338546 34 H 2.671589 4.328003 5.377103 3.906568 4.418556 35 O 3.644094 2.925554 2.665393 3.938123 3.238954 36 H 3.939637 2.686569 2.261595 3.738701 2.813406 37 Cl 5.437209 7.764309 8.549188 7.912991 8.062577 38 H 5.093102 5.470087 5.409608 6.389749 5.764662 39 Br 5.891144 7.170433 7.381240 7.835616 7.601251 40 O 4.522501 6.387688 6.975309 6.357806 7.061355 41 C 5.392416 6.940300 7.338178 6.980478 7.724478 42 H 5.923154 7.538904 7.916000 7.704582 8.262365 43 H 6.212228 7.679304 8.056360 7.602901 8.514031 44 H 4.986897 6.232661 6.513765 6.311605 7.087620 45 H 5.171238 7.180777 7.830471 7.120228 7.790477 31 32 33 34 35 31 C 0.000000 32 H 1.089013 0.000000 33 H 1.092106 1.770717 0.000000 34 H 1.093109 1.773118 1.774263 0.000000 35 O 5.894639 5.804930 6.751296 6.292280 0.000000 36 H 6.141414 5.916471 7.066564 6.478803 0.953639 37 Cl 5.433541 6.477531 5.282156 5.454155 7.671737 38 H 7.267226 7.549572 7.931716 7.625411 2.830517 39 Br 7.452915 8.060152 7.780840 7.833821 5.251036 40 O 4.315108 5.090990 3.995489 4.949388 6.524557 41 C 5.461426 6.089743 5.173447 6.204825 6.670386 42 H 6.247147 6.937932 6.031417 6.892699 6.894797 43 H 5.954067 6.537514 5.492781 6.748618 7.593253 44 H 5.315241 5.787478 5.169025 6.150815 5.870176 45 H 4.730452 5.603199 4.282641 5.235454 7.368387 36 37 38 39 40 36 H 0.000000 37 Cl 8.408458 0.000000 38 H 3.652753 6.860750 0.000000 39 Br 6.179758 5.018982 2.936853 0.000000 40 O 7.284749 3.079547 6.245101 4.822261 0.000000 41 C 7.499819 4.047151 6.096203 4.467659 1.428395 42 H 7.782385 3.855769 5.858558 3.787642 2.085839 43 H 8.395481 4.684443 7.113821 5.446660 2.065843 44 H 6.688593 4.777475 5.489417 4.309288 2.029671 45 H 8.126234 2.569368 6.953402 5.263335 0.960637 41 42 43 44 45 41 C 0.000000 42 H 1.088857 0.000000 43 H 1.088122 1.781274 0.000000 44 H 1.084055 1.778783 1.771599 0.000000 45 H 1.969545 2.364625 2.321499 2.835031 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198257 1.297203 0.072682 2 6 0 -0.956745 2.056027 -0.465892 3 1 0 -0.982774 1.920122 -1.549660 4 1 0 -0.756752 3.116253 -0.311504 5 6 0 -2.317961 1.690530 0.132540 6 1 0 -2.205616 1.542727 1.212429 7 6 0 -3.056176 -0.633345 0.342616 8 1 0 -2.728068 -0.443820 1.371951 9 6 0 -2.237921 -1.817317 -0.199822 10 1 0 -2.462832 -1.943462 -1.265614 11 6 0 -0.738326 -1.600447 -0.045370 12 6 0 0.142549 -2.782176 -0.430927 13 1 0 -0.284716 -3.307203 -1.287675 14 6 0 1.435094 -2.111998 -0.873462 15 1 0 2.057438 -2.728327 -1.510393 16 6 0 0.891378 -0.894503 -1.604722 17 1 0 0.603949 -1.256136 -2.595965 18 6 0 1.675590 0.389011 -1.781677 19 1 0 1.264023 0.916972 -2.640334 20 1 0 2.725110 0.190587 -1.988596 21 6 0 1.568025 1.319140 -0.559502 22 1 0 2.300540 1.044465 0.190629 23 8 0 -0.300861 -0.531473 -0.903458 24 1 0 -0.532317 -1.312500 0.992492 25 1 0 0.071111 0.636380 0.912325 26 8 0 -2.781313 0.494204 -0.469418 27 6 0 -4.550397 -0.912002 0.339468 28 1 0 -4.803325 -1.732019 1.010272 29 1 0 -5.087611 -0.027658 0.679850 30 1 0 -4.893032 -1.156841 -0.667534 31 6 0 -3.326997 2.801303 -0.112223 32 1 0 -4.295853 2.517131 0.295837 33 1 0 -3.006904 3.729168 0.366632 34 1 0 -3.438076 2.983162 -1.184359 35 8 0 -2.511527 -3.002145 0.521631 36 1 0 -3.375330 -3.327273 0.281706 37 17 0 2.015229 2.978876 -1.088159 38 1 0 0.272404 -3.492890 0.377682 39 35 0 2.570102 -1.687865 0.673610 40 8 0 0.615963 2.615508 1.630963 41 6 0 1.247083 2.028849 2.770187 42 1 0 2.216080 1.606192 2.509389 43 1 0 1.369607 2.780535 3.547339 44 1 0 0.588037 1.246611 3.129263 45 1 0 1.153657 3.341809 1.305086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778093 0.2292821 0.1555502 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.3914409197 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.3447230258 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.04D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000489 -0.001191 0.009310 Ang= 1.08 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23688300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 5.43D-15 for 1349 489. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1934 295. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72689337 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079628 -0.000001612 -0.000411409 2 6 0.000088795 -0.000026418 0.000127145 3 1 -0.000045466 -0.000015552 0.000123277 4 1 0.000132164 -0.000076154 0.000054720 5 6 -0.000281700 0.000210068 0.000164589 6 1 0.000087456 0.000041883 -0.000840105 7 6 -0.000268632 0.000444879 0.000159917 8 1 -0.000112472 -0.000097457 -0.000646936 9 6 0.000217819 -0.000070500 -0.000032710 10 1 0.000000227 0.000053774 0.000283611 11 6 -0.000105254 -0.000189926 0.000114657 12 6 -0.000038639 -0.000144554 0.000029921 13 1 0.000030939 0.000076803 0.000094384 14 6 0.000017809 -0.000004351 0.000001319 15 1 -0.000020708 0.000023865 -0.000007491 16 6 0.000064133 0.000064447 0.000002615 17 1 -0.000000066 0.000025195 -0.000014815 18 6 0.000008658 0.000000239 0.000061858 19 1 0.000010332 0.000023960 0.000063413 20 1 0.000015559 -0.000002235 -0.000000355 21 6 -0.000066257 0.000088176 0.000088746 22 1 -0.000119333 0.000034853 -0.000210688 23 8 0.000009417 0.000071339 0.000049924 24 1 0.000113487 -0.000061926 -0.000168535 25 1 -0.000147905 -0.000040923 -0.000005053 26 8 -0.000280129 0.000139417 0.000616237 27 6 0.000221785 0.000728241 -0.000045905 28 1 -0.000086602 -0.000349566 0.000139100 29 1 0.000199334 -0.000000319 -0.000010662 30 1 0.000171046 0.000067121 0.000074138 31 6 0.000361314 0.000410729 -0.000498580 32 1 0.000029538 0.000117857 -0.000285459 33 1 0.000269018 -0.001194109 -0.000527445 34 1 0.000017527 -0.000256217 0.001467451 35 8 0.002624215 0.002573855 0.001193575 36 1 -0.002588345 -0.002130969 -0.001234830 37 17 -0.000046738 -0.000327121 0.000102353 38 1 -0.000019976 0.000032804 -0.000091472 39 35 -0.000043732 -0.000095213 -0.000037900 40 8 -0.001451517 -0.000989925 -0.000170489 41 6 0.000155379 0.000831918 0.000503208 42 1 0.001089203 -0.000095944 0.000035588 43 1 0.000016965 0.000015131 -0.000033762 44 1 -0.000538871 -0.001513832 0.000731415 45 1 0.000389851 0.001608271 -0.001008562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624215 RMS 0.000597433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05299 -0.00013 0.00078 0.00099 0.00147 Eigenvalues --- 0.00179 0.00200 0.00242 0.00292 0.00301 Eigenvalues --- 0.00381 0.00404 0.00444 0.00522 0.00608 Eigenvalues --- 0.00699 0.00762 0.00910 0.00997 0.01223 Eigenvalues --- 0.01262 0.01516 0.01717 0.01850 0.02134 Eigenvalues --- 0.02342 0.02438 0.02534 0.02627 0.03111 Eigenvalues --- 0.03189 0.03266 0.03984 0.04061 0.04212 Eigenvalues --- 0.04587 0.04887 0.04908 0.04989 0.05111 Eigenvalues --- 0.05352 0.05558 0.05610 0.05750 0.05904 Eigenvalues --- 0.06119 0.06157 0.06293 0.06414 0.06484 Eigenvalues --- 0.06797 0.07058 0.07372 0.07933 0.08255 Eigenvalues --- 0.09082 0.09280 0.09594 0.09890 0.10084 Eigenvalues --- 0.10528 0.10790 0.11246 0.11345 0.11770 Eigenvalues --- 0.12766 0.13070 0.13412 0.13448 0.14079 Eigenvalues --- 0.14817 0.14907 0.15835 0.16234 0.17480 Eigenvalues --- 0.18136 0.18519 0.19136 0.19182 0.19546 Eigenvalues --- 0.20954 0.23630 0.24126 0.25400 0.27663 Eigenvalues --- 0.29743 0.30885 0.32358 0.34544 0.35631 Eigenvalues --- 0.38165 0.40593 0.44415 0.49060 0.49756 Eigenvalues --- 0.51497 0.53024 0.57163 0.58526 0.61176 Eigenvalues --- 0.63548 0.65936 0.67469 0.68400 0.72846 Eigenvalues --- 0.73206 0.73534 0.75692 0.76683 0.78878 Eigenvalues --- 0.80998 0.81059 0.81983 0.83552 0.84032 Eigenvalues --- 0.84204 0.84886 0.85361 0.86256 0.87349 Eigenvalues --- 0.87837 0.89069 0.91077 0.92025 0.93021 Eigenvalues --- 0.95587 0.98905 1.18043 1.20173 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54393 0.45299 -0.26623 -0.21450 -0.21092 Z43 Z45 X4 Z23 Z3 1 -0.19585 -0.16086 -0.15028 -0.13630 0.13175 RFO step: Lambda0=8.106958183D-07 Lambda=-3.45755365D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 TrRot= -0.002493 0.000376 0.002629 -0.796109 -0.000643 0.795984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47375 -0.00008 0.00000 -0.00094 -0.00319 -0.47694 Y1 2.51894 0.00000 0.00000 -0.00016 0.00035 2.51928 Z1 0.14407 -0.00041 0.00000 0.00021 0.00147 0.14554 X2 -2.90840 0.00009 0.00000 -0.00383 -0.00545 -2.91384 Y2 3.22893 -0.00003 0.00000 0.00034 0.00060 3.22953 Z2 -1.04942 0.00013 0.00000 0.00836 0.00820 -1.04122 X3 -2.73823 -0.00005 0.00000 -0.01171 -0.01244 -2.75067 Y3 2.95314 -0.00002 0.00000 0.00350 0.00280 2.95594 Z3 -3.08848 0.00012 0.00000 0.00737 0.00741 -3.08107 X4 -3.16345 0.00013 0.00000 -0.00476 -0.00624 -3.16969 Y4 5.25624 -0.00008 0.00000 -0.00059 -0.00018 5.25606 Z4 -0.79040 0.00005 0.00000 0.01249 0.01128 -0.77912 X5 -5.23095 -0.00028 0.00000 0.00395 0.00170 -5.22924 Y5 1.81155 0.00021 0.00000 -0.00588 -0.00487 1.80668 Z5 -0.06475 0.00016 0.00000 0.01706 0.01651 -0.04824 X6 -5.08606 0.00009 0.00000 0.02321 0.02001 -5.06605 Y6 1.62419 0.00004 0.00000 -0.02090 -0.01897 1.60522 Z6 1.99230 -0.00084 0.00000 0.01432 0.01394 2.00623 X7 -5.28284 -0.00027 0.00000 -0.01421 -0.01721 -5.30005 Y7 -2.79289 0.00044 0.00000 -0.00835 -0.00715 -2.80004 Z7 0.36565 0.00016 0.00000 -0.01824 -0.01671 0.34895 X8 -4.93234 -0.00011 0.00000 -0.03715 -0.04098 -4.97332 Y8 -2.25099 -0.00010 0.00000 -0.02333 -0.02127 -2.27226 Z8 2.33539 -0.00065 0.00000 -0.00986 -0.00842 2.32697 X9 -3.07530 0.00022 0.00000 -0.00285 -0.00568 -3.08098 Y9 -4.47541 -0.00007 0.00000 -0.00109 -0.00056 -4.47597 Z9 -0.49661 -0.00003 0.00000 -0.00336 -0.00006 -0.49668 X10 -3.27089 0.00000 0.00000 0.00901 0.00705 -3.26384 Y10 -4.84539 0.00005 0.00000 -0.00606 -0.00643 -4.85182 Z10 -2.52608 0.00028 0.00000 -0.00188 0.00151 -2.52457 X11 -0.51807 -0.00011 0.00000 -0.00800 -0.01089 -0.52896 Y11 -3.23704 -0.00019 0.00000 0.00222 0.00264 -3.23440 Z11 -0.03756 0.00011 0.00000 0.00509 0.00897 -0.02859 X12 1.78053 -0.00004 0.00000 -0.00549 -0.00833 1.77220 Y12 -4.87792 -0.00014 0.00000 0.00200 0.00189 -4.87603 Z12 -0.59671 0.00003 0.00000 0.01937 0.02503 -0.57167 X13 1.41743 0.00003 0.00000 0.00141 -0.00085 1.41658 Y13 -6.07829 0.00008 0.00000 -0.00448 -0.00530 -6.08359 Z13 -2.23523 0.00009 0.00000 0.02366 0.02972 -2.20551 X14 3.78827 0.00002 0.00000 -0.00430 -0.00658 3.78169 Y14 -2.94738 0.00000 0.00000 0.00058 -0.00011 -2.94748 Z14 -1.31177 0.00000 0.00000 0.01861 0.02430 -1.28748 X15 5.33695 -0.00002 0.00000 -0.00124 -0.00313 5.33382 Y15 -3.71781 0.00002 0.00000 -0.00181 -0.00320 -3.72101 Z15 -2.40557 -0.00001 0.00000 0.02574 0.03248 -2.37308 X16 2.22146 0.00006 0.00000 0.00031 -0.00106 2.22041 Y16 -1.06850 0.00006 0.00000 -0.00453 -0.00573 -1.07423 Z16 -2.81962 0.00000 0.00000 0.00861 0.01273 -2.80689 X17 2.03582 0.00000 0.00000 0.00681 0.00618 2.04200 Y17 -1.89735 0.00003 0.00000 -0.00988 -0.01191 -1.90926 Z17 -4.70360 -0.00001 0.00000 0.01090 0.01532 -4.68827 X18 2.93563 0.00001 0.00000 0.00024 -0.00064 2.93499 Y18 1.68584 0.00000 0.00000 -0.00604 -0.00747 1.67837 Z18 -3.12717 0.00006 0.00000 0.00261 0.00578 -3.12139 X19 2.01015 0.00001 0.00000 0.00227 0.00224 2.01239 Y19 2.39357 0.00002 0.00000 -0.01108 -0.01317 2.38040 Z19 -4.82299 0.00006 0.00000 0.00006 0.00250 -4.82049 X20 4.96279 0.00002 0.00000 0.00056 -0.00018 4.96261 Y20 1.91622 0.00000 0.00000 -0.00641 -0.00820 1.90802 Z20 -3.38128 0.00000 0.00000 0.00456 0.00855 -3.37273 X21 2.06136 -0.00007 0.00000 -0.00347 -0.00515 2.05622 Y21 3.32095 0.00009 0.00000 -0.00081 -0.00110 3.31986 Z21 -0.88508 0.00009 0.00000 -0.00354 -0.00151 -0.88659 X22 3.43646 -0.00012 0.00000 -0.00291 -0.00528 3.43118 Y22 3.24931 0.00003 0.00000 0.00506 0.00529 3.25460 Z22 0.63116 -0.00021 0.00000 -0.00543 -0.00275 0.62841 X23 -0.21913 0.00001 0.00000 -0.00321 -0.00509 -0.22422 Y23 -1.07509 0.00007 0.00000 -0.00167 -0.00203 -1.07712 Z23 -1.65933 0.00005 0.00000 0.00047 0.00350 -1.65583 X24 -0.44367 0.00011 0.00000 -0.01531 -0.01899 -0.46267 Y24 -2.58628 -0.00006 0.00000 0.00799 0.00931 -2.57697 Z24 1.92846 -0.00017 0.00000 0.00186 0.00547 1.93393 X25 -0.44082 -0.00015 0.00000 0.00104 -0.00208 -0.44290 Y25 1.26775 -0.00004 0.00000 -0.00071 0.00052 1.26827 Z25 1.74663 -0.00001 0.00000 -0.00090 0.00095 1.74758 X26 -5.31540 -0.00028 0.00000 -0.00030 -0.00234 -5.31773 Y26 -0.61623 0.00014 0.00000 0.00329 0.00379 -0.61244 Z26 -1.19183 0.00062 0.00000 -0.00061 -0.00009 -1.19192 X27 -7.81537 0.00022 0.00000 -0.01209 -0.01517 -7.83054 Y27 -4.13745 0.00073 0.00000 -0.01202 -0.01060 -4.14805 Z27 0.19574 -0.00005 0.00000 -0.06356 -0.06255 0.13319 X28 -7.89756 -0.00009 0.00000 -0.02911 -0.03295 -7.93052 Y28 -5.74914 -0.00035 0.00000 -0.02913 -0.02713 -5.77626 Z28 1.47337 0.00014 0.00000 -0.08192 -0.08020 1.39317 X29 -9.32271 0.00020 0.00000 -0.02246 -0.02561 -9.34832 Y29 -2.84001 0.00000 0.00000 -0.02024 -0.01839 -2.85840 Z29 0.72651 -0.00001 0.00000 -0.07167 -0.07193 0.65459 X30 -8.16387 0.00017 0.00000 0.01759 0.01531 -8.14856 Y30 -4.78698 0.00007 0.00000 0.00689 0.00746 -4.77952 Z30 -1.73071 0.00007 0.00000 -0.07969 -0.07853 -1.80924 X31 -7.63854 0.00036 0.00000 -0.00413 -0.00592 -7.64446 Y31 3.24294 0.00041 0.00000 -0.00699 -0.00596 3.23697 Z31 -0.70546 -0.00050 0.00000 0.04805 0.04576 -0.65970 X32 -9.27583 0.00003 0.00000 0.00120 -0.00103 -9.27686 Y32 2.19051 0.00012 0.00000 -0.00503 -0.00348 2.18702 Z32 -0.03705 -0.00029 0.00000 0.06506 0.06252 0.02547 X33 -7.64530 0.00027 0.00000 0.00827 0.00631 -7.63899 Y33 5.10396 -0.00119 0.00000 -0.01022 -0.00878 5.09518 Z33 0.18659 -0.00053 0.00000 0.04594 0.04279 0.22938 X34 -7.80127 0.00002 0.00000 -0.02694 -0.02778 -7.82905 Y34 3.49255 -0.00026 0.00000 -0.01002 -0.00991 3.48265 Z34 -2.74953 0.00147 0.00000 0.05268 0.05019 -2.69934 X35 -2.99657 0.00262 0.00000 -0.01129 -0.01503 -3.01161 Y35 -6.75602 0.00257 0.00000 0.00407 0.00523 -6.75079 Z35 0.89328 0.00119 0.00000 0.00391 0.00828 0.90156 X36 -4.33765 -0.00259 0.00000 0.03211 0.02850 -4.30914 Y36 -7.83269 -0.00213 0.00000 -0.03235 -0.03130 -7.86399 Z36 0.35483 -0.00123 0.00000 -0.06138 -0.05708 0.29776 X37 2.00355 -0.00005 0.00000 -0.00899 -0.00979 1.99375 Y37 6.55881 -0.00033 0.00000 -0.00598 -0.00674 6.55207 Z37 -1.91582 0.00010 0.00000 -0.01124 -0.01073 -1.92654 X38 2.30805 -0.00002 0.00000 -0.01015 -0.01385 2.29419 Y38 -6.07475 0.00003 0.00000 0.00872 0.00927 -6.06549 Z38 0.98072 -0.00009 0.00000 0.02534 0.03179 1.01251 X39 5.39214 -0.00004 0.00000 -0.01382 -0.01729 5.37485 Y39 -1.52004 -0.00010 0.00000 0.00884 0.00934 -1.51070 Z39 1.71811 -0.00004 0.00000 0.01776 0.02350 1.74161 X40 -0.66411 -0.00145 0.00000 0.00064 -0.00258 -0.66669 Y40 5.15513 -0.00099 0.00000 0.00011 0.00198 5.15710 Z40 3.06212 -0.00017 0.00000 -0.00242 -0.00246 3.05966 X41 0.65303 0.00016 0.00000 0.06153 0.05722 0.71025 Y41 4.46936 0.00083 0.00000 0.03406 0.03678 4.50614 Z41 5.31622 0.00050 0.00000 -0.01710 -0.01622 5.30000 X42 2.66808 0.00109 0.00000 0.06580 0.06164 2.72972 Y42 4.24912 -0.00010 0.00000 0.07295 0.07524 4.32437 Z42 4.96274 0.00004 0.00000 -0.05162 -0.04974 4.91300 X43 0.35080 0.00002 0.00000 0.06004 0.05526 0.40606 Y43 5.90569 0.00002 0.00000 0.03638 0.03980 5.94549 Z43 6.75629 -0.00003 0.00000 -0.01990 -0.01982 6.73647 X44 -0.14081 -0.00054 0.00000 0.10525 0.10041 -0.04040 Y44 2.69239 -0.00151 0.00000 0.01602 0.01914 2.71153 Z44 5.95562 0.00073 0.00000 0.01117 0.01253 5.96815 X45 -0.06160 0.00039 0.00000 -0.03035 -0.03309 -0.09469 Y45 6.76331 0.00161 0.00000 0.00700 0.00850 6.77182 Z45 2.47374 -0.00101 0.00000 -0.03367 -0.03419 2.43955 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.100411 0.001800 NO RMS Displacement 0.025693 0.001200 NO Predicted change in Energy=-1.093241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252384 1.333147 0.077018 2 6 0 -1.541940 1.708994 -0.550990 3 1 0 -1.455591 1.564217 -1.630433 4 1 0 -1.677326 2.781385 -0.412293 5 6 0 -2.767197 0.956053 -0.025526 6 1 0 -2.680838 0.849444 1.061654 7 6 0 -2.804664 -1.481718 0.184654 8 1 0 -2.631768 -1.202428 1.231382 9 6 0 -1.630385 -2.368583 -0.262831 10 1 0 -1.727149 -2.567475 -1.335947 11 6 0 -0.279914 -1.711571 -0.015130 12 6 0 0.937808 -2.580285 -0.302516 13 1 0 0.749623 -3.219298 -1.167106 14 6 0 2.001186 -1.559741 -0.681303 15 1 0 2.822534 -1.969072 -1.255782 16 6 0 1.174990 -0.568456 -1.485340 17 1 0 1.080581 -1.010339 -2.480928 18 6 0 1.553131 0.888156 -1.651767 19 1 0 1.064913 1.259655 -2.550895 20 1 0 2.626099 1.009679 -1.784773 21 6 0 1.088102 1.756792 -0.469164 22 1 0 1.815702 1.722260 0.332542 23 8 0 -0.118651 -0.569988 -0.876229 24 1 0 -0.244832 -1.363674 1.023390 25 1 0 -0.234371 0.671142 0.924780 26 8 0 -2.814022 -0.324091 -0.630739 27 6 0 -4.143741 -2.195056 0.070482 28 1 0 -4.196648 -3.056667 0.737234 29 1 0 -4.946916 -1.512600 0.346391 30 1 0 -4.312032 -2.529214 -0.957411 31 6 0 -4.045273 1.712933 -0.349100 32 1 0 -4.909105 1.157322 0.013479 33 1 0 -4.042378 2.696252 0.121383 34 1 0 -4.142954 1.842939 -1.428429 35 8 0 -1.593674 -3.572363 0.477086 36 1 0 -2.280300 -4.161445 0.157566 37 17 0 1.055048 3.467207 -1.019483 38 1 0 1.214034 -3.209717 0.535798 39 35 0 2.844248 -0.799426 0.921620 40 8 0 -0.352798 2.729021 1.619102 41 6 0 0.375846 2.384548 2.804638 42 1 0 1.444506 2.288357 2.599848 43 1 0 0.214879 3.146216 3.564786 44 1 0 -0.021379 1.434882 3.158209 45 1 0 -0.050109 3.583490 1.290956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482771 0.000000 3 H 2.101544 1.092526 0.000000 4 H 2.089803 1.089766 1.736240 0.000000 5 C 2.544995 1.531107 2.160069 2.160844 0.000000 6 H 2.664745 2.153261 3.042936 2.629059 1.095802 7 C 3.801208 3.509457 3.793713 4.449864 2.447102 8 H 3.663764 3.583427 4.150626 4.414000 2.501439 9 C 3.964491 4.088703 4.167470 5.152351 3.521627 10 H 4.402982 4.351856 4.151065 5.428252 3.900532 11 C 3.046236 3.685121 3.836953 4.721986 3.647314 12 C 4.107987 4.960727 4.966752 5.966447 5.129276 13 H 4.824585 5.469819 5.287690 6.516750 5.577166 14 C 3.744654 4.822381 4.754921 5.696420 5.431091 15 H 4.704905 5.750959 5.561191 6.597504 6.427673 16 C 2.845075 3.666265 3.389587 4.528639 4.471691 17 H 3.716424 4.242293 3.712661 5.124692 4.970019 18 C 2.539016 3.385994 3.083817 3.944169 4.616764 19 H 2.940510 3.316204 2.700546 3.795939 4.599427 20 H 3.443336 4.402705 4.122079 4.852021 5.673224 21 C 1.508209 2.631749 2.802857 2.949681 3.962491 22 H 2.119831 3.471968 3.818325 3.725288 4.660285 23 O 2.132718 2.706527 2.628890 3.725105 3.172900 24 H 2.858062 3.688150 4.132948 4.614623 3.583809 25 H 1.075767 2.228176 2.969524 2.884963 2.720196 26 O 3.131987 2.399580 2.531882 3.314178 1.416772 27 C 5.252705 4.732568 4.924570 5.575055 3.439996 28 H 5.938314 5.605223 5.871270 6.461521 4.327477 29 H 5.496314 4.772611 5.056084 5.450149 3.314173 30 H 5.698123 5.079468 5.036704 5.953259 3.924539 31 C 3.835599 2.511464 2.893161 2.598607 1.520213 32 H 4.660473 3.458435 3.846397 3.641876 2.151697 33 H 4.027912 2.771092 3.322924 2.426011 2.162397 34 H 4.202712 2.748293 2.709319 2.827107 2.155785 35 O 5.101288 5.380739 5.553842 6.416238 4.704925 36 H 5.857428 5.958966 6.054774 6.992225 5.143868 37 Cl 2.732380 3.170985 3.209040 2.881822 4.680107 38 H 4.795673 5.741970 5.883018 6.719535 5.789553 39 Br 3.853616 5.263022 5.530679 5.919980 5.955427 40 O 2.082443 2.676530 3.623865 2.425630 3.417242 41 C 2.989988 3.923584 4.867952 3.836879 4.464207 42 H 3.186932 4.379761 5.179790 4.365995 5.138684 43 H 3.958545 4.700173 5.681856 4.419355 5.155573 44 H 3.091513 4.018134 5.000478 4.159774 4.231426 45 H 2.564879 3.021930 3.819340 2.488426 4.002389 6 7 8 9 10 6 H 0.000000 7 C 2.493748 0.000000 8 H 2.059464 1.097057 0.000000 9 C 3.635025 1.538084 2.143679 0.000000 10 H 4.281746 2.156881 3.045138 1.095673 0.000000 11 C 3.671879 2.543051 2.710025 1.522101 2.138134 12 C 5.169004 3.930685 4.122282 2.577209 2.858346 13 H 5.769757 4.180837 4.610240 2.684375 2.566667 14 C 5.546479 4.883868 5.024968 3.744016 3.917215 15 H 6.603154 5.829042 6.043438 4.579743 4.589567 16 C 4.833738 4.411414 4.719524 3.550368 3.527153 17 H 5.491534 4.735257 5.253539 3.756876 3.408665 18 C 5.028981 5.289530 5.495131 4.761330 4.775077 19 H 5.220099 5.474667 5.833774 5.065962 4.890667 20 H 6.024234 6.291176 6.452579 5.643280 5.652277 21 C 4.167924 5.105787 5.048393 4.944842 5.232231 22 H 4.638134 5.624512 5.398306 5.381912 5.808397 23 O 3.512119 3.028431 3.340324 2.428280 2.605487 24 H 3.291425 2.696322 2.401401 2.141019 3.035271 25 H 2.456772 3.433511 3.058068 3.549535 4.222311 26 O 2.063762 1.416000 2.066927 2.390879 2.590634 27 C 3.520154 1.521516 2.149200 2.541293 2.820754 28 H 4.202456 2.173345 2.476133 2.838890 3.261260 29 H 3.350516 2.148570 2.497864 3.478971 3.782846 30 H 4.260604 2.161878 3.061774 2.774792 2.612733 31 C 2.144183 3.468400 3.604892 4.743195 4.966836 32 H 2.481660 3.379720 3.498281 4.822692 5.081330 33 H 2.479637 4.357910 4.292042 5.622978 5.932194 34 H 3.053739 3.930191 4.316542 5.040688 5.029554 35 O 4.590863 2.433682 2.695031 1.413475 2.077187 36 H 5.107525 2.730682 3.167395 1.952812 2.253286 37 Cl 5.014045 6.390554 6.361170 6.468424 6.652680 38 H 5.650075 4.388532 4.393545 3.071812 3.544920 39 Br 5.767578 5.737495 5.499556 4.887486 5.396321 40 O 3.043572 5.079332 4.560737 5.582067 6.218844 41 C 3.838991 5.650484 4.938347 6.002214 6.788929 42 H 4.631952 6.172688 5.538438 6.271919 7.009207 43 H 4.463856 6.477708 5.697269 6.961943 7.773990 44 H 3.436714 5.009517 4.181171 5.362719 6.255074 45 H 3.801095 5.870930 5.438154 6.351275 6.895466 11 12 13 14 15 11 C 0.000000 12 C 1.523189 0.000000 13 H 2.158758 1.091451 0.000000 14 C 2.381230 1.521763 2.134606 0.000000 15 H 3.351225 2.198747 2.422372 1.082677 0.000000 16 C 2.363255 2.345802 2.703548 1.520435 2.174586 17 H 2.902211 2.688976 2.591363 2.094757 2.335498 18 C 3.577319 3.772159 4.213276 2.671096 3.151497 19 H 4.131204 4.451573 4.698436 3.510125 3.897592 20 H 4.356805 4.235003 4.667646 2.865324 3.031728 21 C 3.755950 4.342879 5.036186 3.446465 4.184386 22 H 4.037781 4.436879 5.272994 3.440032 4.142755 23 O 1.438996 2.342338 2.803097 2.347620 3.279034 24 H 1.095804 2.153325 3.038183 2.826485 3.869091 25 H 2.561801 3.667702 4.525456 3.543171 4.590234 26 O 2.953943 4.390259 4.622714 4.971481 5.904863 27 C 3.894900 5.109763 5.150312 6.223258 7.095000 28 H 4.209055 5.260291 5.302694 6.531936 7.377255 29 H 4.685210 6.015897 6.136290 7.023852 7.946048 30 H 4.220711 5.290776 5.112782 6.393186 7.162737 31 C 5.100656 6.577613 6.927270 6.883345 7.845126 32 H 5.446171 6.946651 7.250503 7.457700 8.435853 33 H 5.796867 7.267998 7.721218 7.435217 8.413611 34 H 5.436454 6.829841 7.044987 7.063065 7.942245 35 O 2.330406 2.828498 2.884279 4.279665 5.007621 36 H 3.167530 3.614963 3.438434 5.079733 5.730878 37 Cl 5.441561 6.090972 6.695104 5.126378 5.721273 38 H 2.186286 1.084092 1.765120 2.196216 2.708548 39 Br 3.386724 2.881750 3.821781 1.964229 2.471765 40 O 4.732323 5.791978 6.660389 5.406162 6.357654 41 C 5.015905 5.883857 6.878775 5.509168 6.436404 42 H 5.080468 5.690706 6.708731 5.087603 5.906822 43 H 6.054644 6.947767 7.949624 6.585302 7.496927 44 H 4.476280 5.386857 6.400327 5.272608 6.257641 45 H 5.458602 6.442613 7.277332 5.877963 6.750474 16 17 18 19 20 16 C 0.000000 17 H 1.093329 0.000000 18 C 1.514069 2.124875 0.000000 19 H 2.118847 2.271126 1.088486 0.000000 20 H 2.164691 2.636992 1.087988 1.756910 0.000000 21 C 2.539083 3.421150 1.539264 2.140394 2.157415 22 H 2.993758 3.990377 2.168446 3.015278 2.376455 23 O 1.429869 2.051127 2.349999 2.748258 3.294609 24 H 2.990317 3.763218 3.931905 4.623072 4.664850 25 H 3.054763 4.019368 3.143382 3.756967 3.954563 26 O 4.086841 4.366013 4.645866 4.608838 5.718886 27 C 5.775405 5.933530 6.702737 6.777663 7.716413 28 H 6.323411 6.511004 7.370815 7.558204 8.333401 29 H 6.459441 6.676580 7.211579 7.226461 8.261616 30 H 5.850700 5.805890 6.823539 6.768031 7.832365 31 C 5.809210 6.183469 5.806835 5.582774 6.860243 32 H 6.499306 6.840845 6.678772 6.501952 7.748214 33 H 6.360881 6.837803 6.141905 5.940480 7.137685 34 H 5.839399 6.044358 5.779868 5.359293 6.829449 35 O 4.532116 4.739774 5.859234 6.291673 6.627035 36 H 5.248594 5.309109 6.592977 6.922032 7.388230 37 Cl 4.064232 4.710084 2.701736 2.686746 3.015512 38 H 3.326076 3.735734 4.657573 5.433709 5.018195 39 Br 2.938236 3.838273 3.337250 4.411827 3.262670 40 O 4.779649 5.731285 4.209505 4.643039 4.839042 41 C 5.269039 6.321322 4.846106 5.515608 5.293071 42 H 4.992272 6.068618 4.477566 5.266163 4.717635 43 H 6.342269 7.387628 5.839707 6.456255 6.244722 44 H 5.196846 6.244460 5.090566 5.814173 5.623435 45 H 5.142698 6.050523 4.300561 4.626371 4.821484 21 22 23 24 25 21 C 0.000000 22 H 1.083202 0.000000 23 O 2.652520 3.233767 0.000000 24 H 3.706985 3.774395 2.062623 0.000000 25 H 2.206955 2.378738 2.190303 2.037230 0.000000 26 O 4.425240 5.152650 2.717675 3.227633 3.172495 27 C 6.578792 7.136456 4.442799 4.098869 4.922204 28 H 7.249371 7.690922 5.041518 4.308708 5.443471 29 H 6.911982 7.496500 5.069069 4.752904 5.226025 30 H 6.911561 7.568892 4.629212 4.671634 5.514729 31 C 5.134967 5.900488 4.572522 5.078641 4.151033 32 H 6.046388 6.756034 5.169491 5.397295 4.787482 33 H 5.249110 5.942251 5.201845 5.631871 4.387190 34 H 5.318981 6.214593 4.724633 5.611518 4.710384 35 O 6.040464 6.299029 3.608520 2.645020 4.478333 36 H 6.838454 7.171180 4.317409 3.566553 5.303615 37 Cl 1.797070 2.334824 4.206784 5.403741 3.641529 38 H 5.068730 4.972697 3.276895 2.402896 4.160559 39 Br 3.398909 2.786364 3.473280 3.141838 3.411814 40 O 2.717034 2.714994 4.143062 4.137231 2.175081 41 C 3.408690 2.936507 4.745797 4.196099 2.615720 42 H 3.135031 2.366206 4.764106 4.321621 2.870517 43 H 4.354971 3.877846 5.800347 5.197031 3.646567 44 H 3.806890 3.382580 4.506180 3.526939 2.369994 45 H 2.780355 2.804280 4.685378 4.958220 2.941056 26 27 28 29 30 26 O 0.000000 27 C 2.400078 0.000000 28 H 3.354099 1.090749 0.000000 29 H 2.629938 1.089478 1.760626 0.000000 30 H 2.685762 1.093867 1.778578 1.771012 0.000000 31 C 2.396824 3.931681 4.894091 3.420632 4.293834 32 H 2.645558 3.439108 4.334642 2.690863 3.858714 33 H 3.346194 4.892623 5.787846 4.310830 5.342472 34 H 2.664280 4.307219 5.357156 3.880204 4.400701 35 O 3.642499 2.926626 2.666288 3.937503 3.245829 36 H 3.953678 2.710477 2.286687 3.763360 2.834658 37 Cl 5.430908 7.763803 8.557295 7.917553 8.047761 38 H 5.090470 5.472825 5.416593 6.393230 5.764560 39 Br 5.886576 7.176643 7.396172 7.844854 7.598372 40 O 4.521161 6.404374 7.001933 6.380992 7.068450 41 C 5.414221 6.991069 7.401938 7.040066 7.763650 42 H 5.949507 7.597841 7.991323 7.770175 8.306672 43 H 6.230545 7.728966 8.119876 7.662033 8.552993 44 H 5.024835 6.301141 6.593027 6.391782 7.145773 45 H 5.157646 7.186026 7.848063 7.130291 7.783591 31 32 33 34 35 31 C 0.000000 32 H 1.089207 0.000000 33 H 1.090083 1.769511 0.000000 34 H 1.091510 1.770920 1.772054 0.000000 35 O 5.884494 5.794561 6.739303 6.281346 0.000000 36 H 6.154686 5.934700 7.080554 6.483632 0.959461 37 Cl 5.435087 6.478712 5.280122 5.461200 7.668832 38 H 7.257812 7.539011 7.917201 7.621341 2.831640 39 Br 7.442593 8.047862 7.764391 7.831080 5.251851 40 O 4.305883 5.080178 3.982114 4.943467 6.523145 41 C 5.472059 6.101423 5.178583 6.215444 6.691882 42 H 6.258202 6.952476 6.034489 6.902545 6.934313 43 H 5.960009 6.543905 5.493972 6.754364 7.612099 44 H 5.345115 5.818611 5.194400 6.179898 5.893474 45 H 4.706390 5.579255 4.253622 5.213056 7.365542 36 37 38 39 40 36 H 0.000000 37 Cl 8.408704 0.000000 38 H 3.641320 6.857513 0.000000 39 Br 6.176401 5.017298 2.935295 0.000000 40 O 7.302730 3.080434 6.236756 4.812226 0.000000 41 C 7.544012 4.032043 6.094751 4.447073 1.433555 42 H 7.838294 3.826346 5.877265 3.782873 2.094361 43 H 8.440199 4.671663 7.111326 5.428443 2.069298 44 H 6.739840 4.768873 5.474996 4.266882 2.038011 45 H 8.138940 2.563790 6.950970 5.265327 0.964063 41 42 43 44 45 41 C 0.000000 42 H 1.092349 0.000000 43 H 1.088059 1.782978 0.000000 44 H 1.088423 1.785779 1.774764 0.000000 45 H 1.977407 2.371591 2.330608 2.846749 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210936 1.294510 0.070697 2 6 0 -0.939946 2.064284 -0.459893 3 1 0 -0.974111 1.931413 -1.543771 4 1 0 -0.730374 3.122291 -0.304042 5 6 0 -2.299307 1.706621 0.147153 6 1 0 -2.177744 1.547258 1.224468 7 6 0 -3.068569 -0.608251 0.341862 8 1 0 -2.749176 -0.425580 1.375378 9 6 0 -2.255353 -1.798013 -0.195585 10 1 0 -2.479556 -1.926649 -1.260331 11 6 0 -0.755135 -1.592310 -0.041230 12 6 0 0.115538 -2.782707 -0.422003 13 1 0 -0.316592 -3.308366 -1.275357 14 6 0 1.413019 -2.125158 -0.869143 15 1 0 2.029150 -2.748942 -1.504333 16 6 0 0.879141 -0.906033 -1.604284 17 1 0 0.587803 -1.268911 -2.593633 18 6 0 1.673857 0.369677 -1.787029 19 1 0 1.264476 0.898437 -2.645878 20 1 0 2.721052 0.161501 -1.996226 21 6 0 1.577333 1.304165 -0.567707 22 1 0 2.310874 1.025838 0.179139 23 8 0 -0.309133 -0.530061 -0.903446 24 1 0 -0.546098 -1.302013 0.994540 25 1 0 0.081353 0.634347 0.910142 26 8 0 -2.776610 0.520054 -0.462341 27 6 0 -4.566368 -0.874914 0.319455 28 1 0 -4.836539 -1.698151 0.982041 29 1 0 -5.101322 0.011932 0.657524 30 1 0 -4.896964 -1.111760 -0.696004 31 6 0 -3.302193 2.826722 -0.077879 32 1 0 -4.268692 2.551213 0.342059 33 1 0 -2.966590 3.748100 0.398264 34 1 0 -3.426807 3.011584 -1.146379 35 8 0 -2.540512 -2.976410 0.531034 36 1 0 -3.394359 -3.318121 0.257641 37 17 0 2.033950 2.958153 -1.101828 38 1 0 0.240485 -3.490455 0.389624 39 35 0 2.553221 -1.705458 0.674225 40 8 0 0.646205 2.609033 1.626056 41 6 0 1.311191 2.024263 2.753407 42 1 0 2.282753 1.612269 2.471352 43 1 0 1.442482 2.776325 3.528673 44 1 0 0.666273 1.231456 3.127844 45 1 0 1.173855 3.339369 1.283110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781792 0.2292760 0.1555817 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.9073923544 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.8606608484 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 7.99D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000468 -0.001373 0.004495 Ang= 0.54 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23570427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 704. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2789 522. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 704. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1349 491. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72689646 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016609 0.000076372 -0.000114115 2 6 -0.000182053 -0.000037904 -0.000016578 3 1 -0.000020288 -0.000025767 0.000115475 4 1 0.000053718 0.000003157 -0.000016857 5 6 -0.000416963 0.000017743 0.000306755 6 1 0.000114400 0.000058111 -0.000840357 7 6 -0.000704042 0.000093623 0.000239572 8 1 -0.000344328 -0.000193280 -0.000759717 9 6 -0.000367155 0.000103385 0.000210245 10 1 0.000003177 -0.000048895 -0.000195202 11 6 0.000036272 0.000111903 -0.000156803 12 6 0.000093486 0.000013803 -0.000029326 13 1 -0.000042299 -0.000083404 -0.000138081 14 6 -0.000057396 -0.000095286 0.000074275 15 1 0.000117332 -0.000089784 -0.000138360 16 6 -0.000045407 -0.000016563 0.000033944 17 1 -0.000021700 -0.000053757 -0.000192779 18 6 0.000077680 -0.000005164 0.000013528 19 1 -0.000058926 0.000086990 -0.000103814 20 1 0.000008412 0.000022530 0.000003485 21 6 -0.000113482 -0.000049998 -0.000054675 22 1 0.000107884 0.000025439 0.000143819 23 8 0.000023284 0.000042409 -0.000007366 24 1 0.000088027 0.000072693 0.000325678 25 1 -0.000115202 -0.000142205 0.000162887 26 8 -0.000300150 -0.000019110 0.000494559 27 6 0.000456291 -0.000128592 -0.000685133 28 1 0.000232897 0.000478789 -0.000506235 29 1 0.000359512 -0.000013213 -0.000104880 30 1 0.000290051 0.000510096 0.001497596 31 6 0.000447463 -0.000577241 -0.000278363 32 1 0.000278938 0.000033363 -0.000163317 33 1 0.000122093 0.000000374 0.000013978 34 1 -0.000054754 0.000033616 0.000443877 35 8 -0.001858814 -0.001820050 -0.000785738 36 1 0.001847858 0.001522459 0.000954985 37 17 -0.000003505 0.000219483 -0.000085589 38 1 0.000040078 -0.000047085 0.000043894 39 35 0.000110570 0.000012652 0.000211788 40 8 0.001151556 0.000587647 0.000971444 41 6 -0.000039773 -0.000652560 -0.000765240 42 1 -0.001356896 0.000071512 0.000052053 43 1 -0.000109127 0.000057583 -0.000179136 44 1 0.000486083 0.001044283 -0.000628997 45 1 -0.000351408 -0.001200158 0.000632823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858814 RMS 0.000483939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 22 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05299 0.00018 0.00078 0.00102 0.00154 Eigenvalues --- 0.00184 0.00202 0.00243 0.00292 0.00304 Eigenvalues --- 0.00382 0.00405 0.00454 0.00523 0.00630 Eigenvalues --- 0.00702 0.00762 0.00912 0.01009 0.01223 Eigenvalues --- 0.01264 0.01517 0.01717 0.01850 0.02135 Eigenvalues --- 0.02343 0.02441 0.02535 0.02629 0.03111 Eigenvalues --- 0.03189 0.03266 0.03985 0.04061 0.04213 Eigenvalues --- 0.04587 0.04886 0.04908 0.04991 0.05112 Eigenvalues --- 0.05352 0.05558 0.05611 0.05750 0.05904 Eigenvalues --- 0.06119 0.06158 0.06293 0.06414 0.06484 Eigenvalues --- 0.06797 0.07057 0.07372 0.07934 0.08255 Eigenvalues --- 0.09082 0.09280 0.09594 0.09891 0.10084 Eigenvalues --- 0.10528 0.10791 0.11246 0.11346 0.11770 Eigenvalues --- 0.12766 0.13073 0.13414 0.13450 0.14079 Eigenvalues --- 0.14817 0.14909 0.15835 0.16235 0.17480 Eigenvalues --- 0.18136 0.18520 0.19137 0.19185 0.19545 Eigenvalues --- 0.20954 0.23637 0.24127 0.25401 0.27663 Eigenvalues --- 0.29743 0.30888 0.32358 0.34545 0.35636 Eigenvalues --- 0.38165 0.40592 0.44416 0.49060 0.49755 Eigenvalues --- 0.51496 0.53024 0.57163 0.58526 0.61175 Eigenvalues --- 0.63543 0.65933 0.67471 0.68403 0.72845 Eigenvalues --- 0.73206 0.73534 0.75690 0.76680 0.78873 Eigenvalues --- 0.80998 0.81064 0.81982 0.83546 0.84034 Eigenvalues --- 0.84207 0.84887 0.85361 0.86262 0.87346 Eigenvalues --- 0.87840 0.89069 0.91078 0.92025 0.93022 Eigenvalues --- 0.95586 0.98905 1.18054 1.20191 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54392 0.45302 -0.26616 -0.21455 -0.21089 Z43 Z45 X4 Z23 Z3 1 -0.19584 -0.16081 -0.15030 -0.13631 0.13177 RFO step: Lambda0=3.084128732D-07 Lambda=-1.21999288D-04. Linear search not attempted -- option 19 set. TrRot= -0.002310 0.000712 0.000294 -0.499458 -0.000824 0.499747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47694 0.00002 0.00000 0.00552 0.00238 -0.47456 Y1 2.51928 0.00008 0.00000 0.00279 0.00342 2.52271 Z1 0.14554 -0.00011 0.00000 -0.00051 -0.00156 0.14399 X2 -2.91384 -0.00018 0.00000 -0.00053 -0.00302 -2.91687 Y2 3.22953 -0.00004 0.00000 -0.00358 -0.00412 3.22541 Z2 -1.04122 -0.00002 0.00000 0.00711 0.00402 -1.03720 X3 -2.75067 -0.00002 0.00000 -0.00428 -0.00522 -2.75589 Y3 2.95594 -0.00003 0.00000 0.00021 -0.00108 2.95486 Z3 -3.08107 0.00012 0.00000 0.00651 0.00364 -3.07743 X4 -3.16969 0.00005 0.00000 -0.00358 -0.00686 -3.17654 Y4 5.25606 0.00000 0.00000 -0.00437 -0.00488 5.25118 Z4 -0.77912 -0.00002 0.00000 0.01097 0.00690 -0.77222 X5 -5.22924 -0.00042 0.00000 0.00360 0.00080 -5.22844 Y5 1.80668 0.00002 0.00000 -0.00813 -0.00894 1.79774 Z5 -0.04824 0.00031 0.00000 0.00964 0.00544 -0.04279 X6 -5.06605 0.00011 0.00000 0.01419 0.00996 -5.05609 Y6 1.60522 0.00006 0.00000 -0.01744 -0.01740 1.58782 Z6 2.00623 -0.00084 0.00000 0.00690 0.00291 2.00915 X7 -5.30005 -0.00070 0.00000 -0.00180 -0.00354 -5.30359 Y7 -2.80004 0.00009 0.00000 -0.00883 -0.00952 -2.80957 Z7 0.34895 0.00024 0.00000 -0.01567 -0.01810 0.33085 X8 -4.97332 -0.00034 0.00000 0.00534 0.00203 -4.97129 Y8 -2.27226 -0.00019 0.00000 -0.01557 -0.01539 -2.28765 Z8 2.32697 -0.00076 0.00000 -0.02101 -0.02341 2.30357 X9 -3.08098 -0.00037 0.00000 -0.00528 -0.00591 -3.08689 Y9 -4.47597 0.00010 0.00000 -0.00642 -0.00680 -4.48278 Z9 -0.49668 0.00021 0.00000 -0.02709 -0.02726 -0.52394 X10 -3.26384 0.00000 0.00000 0.00125 0.00219 -3.26165 Y10 -4.85182 -0.00005 0.00000 0.01328 0.01204 -4.83979 Z10 -2.52457 -0.00020 0.00000 -0.03376 -0.03391 -2.55849 X11 -0.52896 0.00004 0.00000 -0.00652 -0.00787 -0.53683 Y11 -3.23440 0.00011 0.00000 -0.00453 -0.00399 -3.23839 Z11 -0.02859 -0.00016 0.00000 -0.00668 -0.00550 -0.03409 X12 1.77220 0.00009 0.00000 0.00242 0.00193 1.77413 Y12 -4.87603 0.00001 0.00000 -0.00116 -0.00016 -4.87619 Z12 -0.57167 -0.00003 0.00000 0.00945 0.01295 -0.55872 X13 1.41658 -0.00004 0.00000 0.01611 0.01714 1.43373 Y13 -6.08359 -0.00008 0.00000 -0.00484 -0.00458 -6.08817 Z13 -2.20551 -0.00014 0.00000 0.00738 0.01112 -2.19439 X14 3.78169 -0.00006 0.00000 0.00334 0.00280 3.78449 Y14 -2.94748 -0.00010 0.00000 0.00241 0.00371 -2.94377 Z14 -1.28748 0.00007 0.00000 0.02133 0.02552 -1.26196 X15 5.33382 0.00012 0.00000 0.01553 0.01599 5.34980 Y15 -3.72101 -0.00009 0.00000 0.00388 0.00521 -3.71579 Z15 -2.37308 -0.00014 0.00000 0.03380 0.03943 -2.33365 X16 2.22041 -0.00005 0.00000 0.00624 0.00627 2.22668 Y16 -1.07423 -0.00002 0.00000 -0.00470 -0.00445 -1.07867 Z16 -2.80689 0.00003 0.00000 0.00617 0.00850 -2.79838 X17 2.04200 -0.00002 0.00000 0.01576 0.01739 2.05939 Y17 -1.90926 -0.00005 0.00000 -0.01416 -0.01470 -1.92396 Z17 -4.68827 -0.00019 0.00000 0.00740 0.00994 -4.67833 X18 2.93499 0.00008 0.00000 0.00180 0.00126 2.93625 Y18 1.67837 -0.00001 0.00000 -0.00358 -0.00325 1.67512 Z18 -3.12139 0.00001 0.00000 -0.00461 -0.00285 -3.12424 X19 2.01239 -0.00006 0.00000 -0.00025 0.00025 2.01264 Y19 2.38040 0.00009 0.00000 -0.01276 -0.01337 2.36703 Z19 -4.82049 -0.00010 0.00000 -0.00877 -0.00795 -4.82845 X20 4.96261 0.00001 0.00000 0.00140 0.00098 4.96359 Y20 1.90802 0.00002 0.00000 -0.00086 -0.00005 1.90797 Z20 -3.37273 0.00000 0.00000 -0.00599 -0.00286 -3.37559 X21 2.05622 -0.00011 0.00000 -0.00032 -0.00294 2.05327 Y21 3.31986 -0.00005 0.00000 0.00797 0.00893 3.32878 Z21 -0.88659 -0.00005 0.00000 -0.01209 -0.01163 -0.89822 X22 3.43118 0.00011 0.00000 0.00473 0.00102 3.43220 Y22 3.25460 0.00003 0.00000 0.02632 0.02827 3.28287 Z22 0.62841 0.00014 0.00000 -0.01238 -0.01090 0.61751 X23 -0.22422 0.00002 0.00000 0.00191 0.00111 -0.22310 Y23 -1.07712 0.00004 0.00000 -0.00263 -0.00264 -1.07976 Z23 -1.65583 -0.00001 0.00000 -0.00282 -0.00226 -1.65810 X24 -0.46267 0.00009 0.00000 -0.02162 -0.02458 -0.48725 Y24 -2.57697 0.00007 0.00000 -0.00555 -0.00421 -2.58118 Z24 1.93393 0.00033 0.00000 -0.00318 -0.00222 1.93171 X25 -0.44290 -0.00012 0.00000 0.01280 0.00886 -0.43404 Y25 1.26827 -0.00014 0.00000 0.00165 0.00293 1.27120 Z25 1.74758 0.00016 0.00000 0.00004 -0.00047 1.74711 X26 -5.31773 -0.00030 0.00000 -0.00754 -0.00881 -5.32654 Y26 -0.61244 -0.00002 0.00000 -0.00228 -0.00358 -0.61603 Z26 -1.19192 0.00049 0.00000 -0.00350 -0.00681 -1.19874 X27 -7.83054 0.00046 0.00000 0.00404 0.00284 -7.82770 Y27 -4.14805 -0.00013 0.00000 0.00397 0.00247 -4.14559 Z27 0.13319 -0.00069 0.00000 -0.00215 -0.00588 0.12731 X28 -7.93052 0.00023 0.00000 0.01568 0.01405 -7.91647 Y28 -5.77626 0.00048 0.00000 -0.01023 -0.01126 -5.78753 Z28 1.39317 -0.00051 0.00000 -0.01977 -0.02292 1.37025 X29 -9.34832 0.00036 0.00000 0.02389 0.02192 -9.32640 Y29 -2.85840 -0.00001 0.00000 0.00833 0.00661 -2.85179 Z29 0.65459 -0.00010 0.00000 0.02833 0.02301 0.67759 X30 -8.14856 0.00029 0.00000 -0.02565 -0.02528 -8.17384 Y30 -4.77952 0.00051 0.00000 0.02592 0.02356 -4.75596 Z30 -1.80924 0.00150 0.00000 0.00632 0.00258 -1.80667 X31 -7.64446 0.00045 0.00000 0.00306 0.00028 -7.64418 Y31 3.23697 -0.00058 0.00000 -0.00375 -0.00549 3.23148 Z31 -0.65970 -0.00028 0.00000 0.02840 0.02189 -0.63781 X32 -9.27686 0.00028 0.00000 0.00566 0.00267 -9.27419 Y32 2.18702 0.00003 0.00000 -0.00012 -0.00206 2.18496 Z32 0.02547 -0.00016 0.00000 0.03866 0.03139 0.05686 X33 -7.63899 0.00012 0.00000 0.01464 0.01068 -7.62831 Y33 5.09518 0.00000 0.00000 -0.00493 -0.00632 5.08886 Z33 0.22938 0.00001 0.00000 0.03042 0.02319 0.25257 X34 -7.82905 -0.00005 0.00000 -0.01191 -0.01330 -7.84235 Y34 3.48265 0.00003 0.00000 -0.00314 -0.00574 3.47691 Z34 -2.69934 0.00044 0.00000 0.03082 0.02408 -2.67526 X35 -3.01161 -0.00186 0.00000 -0.00394 -0.00490 -3.01651 Y35 -6.75079 -0.00182 0.00000 -0.02272 -0.02255 -6.77334 Z35 0.90156 -0.00079 0.00000 -0.05079 -0.05001 0.85156 X36 -4.30914 0.00185 0.00000 -0.03972 -0.03998 -4.34912 Y36 -7.86399 0.00152 0.00000 0.01472 0.01429 -7.84970 Z36 0.29776 0.00095 0.00000 -0.00455 -0.00430 0.29346 X37 1.99375 0.00000 0.00000 -0.01901 -0.02180 1.97195 Y37 6.55207 0.00022 0.00000 0.00501 0.00552 6.55759 Z37 -1.92654 -0.00009 0.00000 -0.03505 -0.03591 -1.96246 X38 2.29419 0.00004 0.00000 -0.00497 -0.00627 2.28792 Y38 -6.06549 -0.00005 0.00000 0.00243 0.00421 -6.06128 Z38 1.01251 0.00004 0.00000 0.01578 0.02012 1.03263 X39 5.37485 0.00011 0.00000 -0.02385 -0.02701 5.34784 Y39 -1.51070 0.00001 0.00000 0.01390 0.01687 -1.49383 Z39 1.74161 0.00021 0.00000 0.03510 0.03985 1.78146 X40 -0.66669 0.00115 0.00000 0.02557 0.01956 -0.64713 Y40 5.15710 0.00059 0.00000 0.00738 0.00911 5.16622 Z40 3.05966 0.00097 0.00000 -0.00250 -0.00471 3.05495 X41 0.71025 -0.00004 0.00000 0.01462 0.00718 0.71743 Y41 4.50614 -0.00065 0.00000 0.00297 0.00598 4.51212 Z41 5.30000 -0.00077 0.00000 -0.00778 -0.00875 5.29125 X42 2.72972 -0.00136 0.00000 0.00953 0.00242 2.73214 Y42 4.32437 0.00007 0.00000 0.00008 0.00352 4.32788 Z42 4.91300 0.00005 0.00000 -0.00345 -0.00288 4.91012 X43 0.40606 -0.00011 0.00000 0.01193 0.00304 0.40910 Y43 5.94549 0.00006 0.00000 0.00107 0.00456 5.95004 Z43 6.73647 -0.00018 0.00000 -0.00677 -0.00853 6.72794 X44 -0.04040 0.00049 0.00000 0.01463 0.00723 -0.03317 Y44 2.71153 0.00104 0.00000 0.00689 0.00994 2.72147 Z44 5.96815 -0.00063 0.00000 -0.01750 -0.01830 5.94985 X45 -0.09469 -0.00035 0.00000 0.02912 0.02308 -0.07161 Y45 6.77182 -0.00120 0.00000 0.00375 0.00540 6.77722 Z45 2.43955 0.00063 0.00000 0.00583 0.00340 2.44295 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.050006 0.001800 NO RMS Displacement 0.014411 0.001200 NO Predicted change in Energy=-6.369876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251125 1.334959 0.076194 2 6 0 -1.543539 1.706815 -0.548861 3 1 0 -1.458355 1.563643 -1.628505 4 1 0 -1.680953 2.778802 -0.408644 5 6 0 -2.766773 0.951321 -0.022646 6 1 0 -2.675565 0.840239 1.063196 7 6 0 -2.806538 -1.486758 0.175077 8 1 0 -2.630696 -1.210572 1.218996 9 6 0 -1.633514 -2.372182 -0.277257 10 1 0 -1.725991 -2.561105 -1.353893 11 6 0 -0.284079 -1.713681 -0.018038 12 6 0 0.938828 -2.580370 -0.295664 13 1 0 0.758695 -3.221719 -1.161224 14 6 0 2.002668 -1.557776 -0.667798 15 1 0 2.830993 -1.966313 -1.234915 16 6 0 1.178307 -0.570808 -1.480840 17 1 0 1.089783 -1.018118 -2.475666 18 6 0 1.553798 0.886434 -1.653277 19 1 0 1.065045 1.252579 -2.555104 20 1 0 2.626616 1.009654 -1.786288 21 6 0 1.086546 1.761516 -0.475317 22 1 0 1.816242 1.737221 0.326774 23 8 0 -0.118061 -0.571382 -0.877426 24 1 0 -0.257841 -1.365903 1.022215 25 1 0 -0.229684 0.672692 0.924529 26 8 0 -2.818684 -0.325987 -0.634344 27 6 0 -4.142239 -2.193750 0.067369 28 1 0 -4.189214 -3.062628 0.725106 29 1 0 -4.935319 -1.509101 0.358567 30 1 0 -4.325410 -2.516746 -0.956047 31 6 0 -4.045127 1.710026 -0.337517 32 1 0 -4.907692 1.156232 0.030088 33 1 0 -4.036728 2.692906 0.133656 34 1 0 -4.149990 1.839899 -1.415689 35 8 0 -1.596270 -3.584295 0.450624 36 1 0 -2.301454 -4.153884 0.155292 37 17 0 1.043513 3.470126 -1.038487 38 1 0 1.210717 -3.207491 0.546444 39 35 0 2.829954 -0.790502 0.942708 40 8 0 -0.342448 2.733844 1.616610 41 6 0 0.379647 2.387713 2.800011 42 1 0 1.445787 2.290218 2.598323 43 1 0 0.216486 3.148627 3.560274 44 1 0 -0.017553 1.440140 3.148527 45 1 0 -0.037893 3.586350 1.292754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483005 0.000000 3 H 2.101357 1.092422 0.000000 4 H 2.089057 1.089817 1.736152 0.000000 5 C 2.546651 1.531005 2.160019 2.160483 0.000000 6 H 2.663987 2.152014 3.041409 2.629371 1.095312 7 C 3.808149 3.509724 3.791498 4.450020 2.446407 8 H 3.667162 3.580276 4.144745 4.412066 2.496792 9 C 3.972257 4.089020 4.165006 5.152879 3.520622 10 H 4.404508 4.347011 4.142534 5.423111 3.897766 11 C 3.050274 3.683450 3.835803 4.720830 3.642256 12 C 4.109023 4.960465 4.969487 5.966301 5.126292 13 H 4.828484 5.474095 5.294654 6.521083 5.580283 14 C 3.741794 4.821544 4.758666 5.695800 5.427648 15 H 4.702857 5.753179 5.569023 6.599736 6.427844 16 C 2.845976 3.669414 3.395538 4.532645 4.472904 17 H 3.721155 4.251143 3.725075 5.134800 4.976849 18 C 2.539684 3.389138 3.087442 3.948897 4.618496 19 H 2.943267 3.322055 2.706085 3.804886 4.602927 20 H 3.443263 4.405389 4.125384 4.856227 5.674723 21 C 1.508469 2.631681 2.800985 2.949300 3.963507 22 H 2.120993 3.472145 3.817883 3.722379 4.663020 23 O 2.135705 2.707420 2.630369 3.726409 3.172531 24 H 2.861758 3.682784 4.129140 4.609901 3.571555 25 H 1.076443 2.228566 2.970086 2.884309 2.722425 26 O 3.139421 2.401163 2.531709 3.314376 1.417176 27 C 5.252869 4.727303 4.919068 5.568734 3.433873 28 H 5.938720 5.600908 5.865105 6.457481 4.323686 29 H 5.487265 4.761272 5.047721 5.437428 3.301756 30 H 5.700960 5.073763 5.032075 5.944378 3.915109 31 C 3.834877 2.510502 2.894731 2.595508 1.519528 32 H 4.660223 3.457723 3.849005 3.638277 2.151349 33 H 4.022202 2.766622 3.320911 2.418913 2.161095 34 H 4.204977 2.750035 2.714131 2.826981 2.154862 35 O 5.113577 5.384941 5.553653 6.421411 4.708065 36 H 5.859820 5.951307 6.048377 6.983207 5.129455 37 Cl 2.734509 3.168886 3.200335 2.880512 4.679165 38 H 4.794994 5.738992 5.883713 6.716373 5.782734 39 Br 3.842067 5.252505 5.526548 5.908838 5.940472 40 O 2.082810 2.680797 3.625657 2.428018 3.426645 41 C 2.987531 3.921379 4.865090 3.833339 4.464367 42 H 3.186403 4.379634 5.179578 4.365440 5.138850 43 H 3.955612 4.696968 5.678089 4.414675 5.154154 44 H 3.082993 4.008794 4.991112 4.148780 4.225339 45 H 2.567927 3.031694 3.826592 2.499307 4.015026 6 7 8 9 10 6 H 0.000000 7 C 2.494158 0.000000 8 H 2.057209 1.094059 0.000000 9 C 3.633502 1.537715 2.140674 0.000000 10 H 4.279386 2.158599 3.043384 1.096991 0.000000 11 C 3.662073 2.539997 2.699997 1.523743 2.140501 12 C 5.158576 3.930058 4.112426 2.580819 2.867313 13 H 5.765561 4.184098 4.604143 2.688080 2.578217 14 C 5.534680 4.883026 5.014838 3.746678 3.921772 15 H 6.593954 5.830936 6.035137 4.584066 4.597177 16 C 4.828613 4.411351 4.712421 3.549633 3.523116 17 H 5.491346 4.735756 5.246859 3.752711 3.401142 18 C 5.026816 5.290317 5.491573 4.761404 4.767827 19 H 5.220564 5.472386 5.828331 5.060603 4.876164 20 H 6.021743 6.292710 6.449842 5.644706 5.646457 21 C 4.167643 5.111790 5.051919 4.952314 5.231377 22 H 4.639313 5.638009 5.409325 5.399339 5.817874 23 O 3.507067 3.028793 3.334199 2.428926 2.602202 24 H 3.273245 2.688514 2.386062 2.143292 3.038069 25 H 2.455532 3.444572 3.065657 3.561781 4.229371 26 O 2.064511 1.415168 2.062208 2.391455 2.589880 27 C 3.513957 1.515103 2.139544 2.538564 2.827223 28 H 4.199738 2.167415 2.470428 2.830733 3.262090 29 H 3.335024 2.136791 2.478052 3.471469 3.786689 30 H 4.250726 2.155757 3.051058 2.779920 2.630062 31 C 2.143414 3.466451 3.599061 4.741723 4.965276 32 H 2.479829 3.379536 3.492846 4.823319 5.084999 33 H 2.479755 4.357141 4.288593 5.621335 5.929328 34 H 3.052559 3.924545 4.307574 5.036895 5.024781 35 O 4.595282 2.437280 2.700924 1.414360 2.078468 36 H 5.089746 2.714601 3.146896 1.951333 2.268423 37 Cl 5.016465 6.392678 6.364351 6.471361 6.644199 38 H 5.635099 4.386020 4.381378 3.076666 3.557155 39 Br 5.743220 5.730974 5.483748 4.890048 5.400560 40 O 3.055396 5.095413 4.577400 5.596882 6.226922 41 C 3.839990 5.661588 4.950700 6.014898 6.795545 42 H 4.630831 6.182227 5.547592 6.284029 7.015377 43 H 4.464081 6.487298 5.708822 6.973413 7.779672 44 H 3.431256 5.018622 4.192598 5.374116 6.261031 45 H 3.814595 5.886512 5.453304 6.365143 6.902580 11 12 13 14 15 11 C 0.000000 12 C 1.524378 0.000000 13 H 2.160655 1.092232 0.000000 14 C 2.382374 1.521820 2.135332 0.000000 15 H 3.353847 2.199897 2.424024 1.083811 0.000000 16 C 2.363159 2.345279 2.702880 1.521418 2.176990 17 H 2.900214 2.686229 2.587129 2.095942 2.338878 18 C 3.579441 3.773597 4.213221 2.673353 3.153477 19 H 4.129835 4.451123 4.696392 3.512713 3.901632 20 H 4.360666 4.237790 4.667372 2.869152 3.033507 21 C 3.763603 4.348111 5.040892 3.448772 4.185307 22 H 4.054500 4.449593 5.284281 3.446873 4.145450 23 O 1.439082 2.343394 2.805981 2.348278 3.281852 24 H 1.097163 2.154937 3.040527 2.828933 3.872471 25 H 2.566353 3.665611 4.526996 3.534669 4.582062 26 O 2.954615 4.394980 4.632549 4.976330 5.913561 27 C 3.888851 5.108671 5.156095 6.221320 7.097439 28 H 4.197856 5.250844 5.297675 6.522589 7.370678 29 H 4.670943 6.006766 6.137151 7.013662 7.941274 30 H 4.225769 5.305879 5.136848 6.406815 7.182955 31 C 5.096010 6.576402 6.933781 6.882110 7.848683 32 H 5.442105 6.946229 7.259037 7.456940 8.440247 33 H 5.789939 7.262776 7.723703 7.428656 8.411118 34 H 5.433841 6.832958 7.055489 7.068150 7.953242 35 O 2.332527 2.826930 2.876695 4.279018 5.005953 36 H 3.170873 3.630253 3.459285 5.093399 5.749796 37 Cl 5.447538 6.096823 6.699028 5.131977 5.726128 38 H 2.187356 1.084597 1.766537 2.196163 2.709070 39 Br 3.387107 2.883322 3.824586 1.966429 2.474788 40 O 4.738772 5.791315 6.663153 5.397786 6.347708 41 C 5.020295 5.880284 6.877557 5.497889 6.422404 42 H 5.086156 5.688127 6.707290 5.077866 5.893265 43 H 6.057799 6.943446 7.947820 6.573985 7.482787 44 H 4.477137 5.379741 6.396049 5.256723 6.239608 45 H 5.465264 6.442476 7.280547 5.871089 6.741787 16 17 18 19 20 16 C 0.000000 17 H 1.094350 0.000000 18 C 1.514689 2.125783 0.000000 19 H 2.119342 2.272221 1.089143 0.000000 20 H 2.165355 2.636088 1.088032 1.757440 0.000000 21 C 2.541502 3.424584 1.540028 2.141260 2.157721 22 H 3.000238 3.996662 2.171018 3.017349 2.377202 23 O 1.429923 2.052518 2.349955 2.746120 3.295294 24 H 2.993323 3.764601 3.938695 4.626412 4.674512 25 H 3.051972 4.020094 3.141907 3.757717 3.952281 26 O 4.092973 4.375572 4.650461 4.611349 5.723828 27 C 5.774003 5.934914 6.700224 6.772766 7.714613 28 H 6.315508 6.503289 7.364373 7.549041 8.327432 29 H 6.452924 6.676511 7.203801 7.219468 8.253932 30 H 5.861141 5.820605 6.828825 6.769180 7.839354 31 C 5.813231 6.195301 5.810120 5.589348 6.863062 32 H 6.504226 6.853926 6.682616 6.508923 7.751548 33 H 6.360426 6.845537 6.140884 5.944077 7.135802 34 H 5.848633 6.061934 5.787811 5.370271 6.837328 35 O 4.528789 4.728987 5.859756 6.285884 6.628794 36 H 5.255863 5.315586 6.598386 6.921661 7.397143 37 Cl 4.067308 4.712957 2.704408 2.686654 3.019825 38 H 3.326113 3.733782 4.660118 5.434431 5.023020 39 Br 2.941052 3.842562 3.343624 4.418571 3.275565 40 O 4.777826 5.733692 4.207236 4.645254 4.834034 41 C 5.264636 6.319552 4.843991 5.516843 5.289806 42 H 4.989648 6.067717 4.478659 5.270624 4.717946 43 H 6.338149 7.386270 5.838411 6.458553 6.242568 44 H 5.187006 6.237048 5.082623 5.808494 5.615100 45 H 5.143339 6.055887 4.301410 4.633462 4.818658 21 22 23 24 25 21 C 0.000000 22 H 1.084618 0.000000 23 O 2.656160 3.243651 0.000000 24 H 3.718969 3.796688 2.063841 0.000000 25 H 2.208521 2.382508 2.192538 2.041128 0.000000 26 O 4.431002 5.163634 2.722622 3.222349 3.182824 27 C 6.578665 7.143061 4.440577 4.084802 4.925373 28 H 7.248932 7.698228 5.034749 4.292184 5.447041 29 H 6.903271 7.491541 5.060926 4.726492 5.217617 30 H 6.915482 7.580353 4.635990 4.667234 5.521236 31 C 5.133781 5.898955 4.573639 5.064953 4.150474 32 H 6.045882 6.755505 5.171924 5.382062 4.787232 33 H 5.242734 5.933623 5.199405 5.616356 4.381818 34 H 5.320879 6.216321 4.728685 5.600837 4.712515 35 O 6.052483 6.322903 3.609219 2.653181 4.496006 36 H 6.846033 7.189572 4.320651 3.563811 5.308464 37 Cl 1.799544 2.337521 4.208204 5.415459 3.646930 38 H 5.074490 4.986491 3.277519 2.403013 4.156143 39 Br 3.400450 2.792198 3.471555 3.141956 3.391555 40 O 2.713596 2.704973 4.146696 4.143475 2.177163 41 C 3.408753 2.933231 4.746314 4.201973 2.613430 42 H 3.139402 2.367062 4.766047 4.330552 2.867957 43 H 4.355121 3.873863 5.800308 5.200742 3.643690 44 H 3.801915 3.378365 4.501624 3.528855 2.362233 45 H 2.778571 2.791095 4.690719 4.964512 2.943090 26 27 28 29 30 26 O 0.000000 27 C 2.394314 0.000000 28 H 3.348979 1.090767 0.000000 29 H 2.620262 1.087435 1.761950 0.000000 30 H 2.678272 1.088695 1.772798 1.765091 0.000000 31 C 2.395333 3.925918 4.891641 3.411708 4.280974 32 H 2.646204 3.436523 4.335670 2.685640 3.847373 33 H 3.344723 4.888245 5.787853 4.302896 5.330222 34 H 2.659688 4.297656 5.349702 3.870469 4.384336 35 O 3.645274 2.926168 2.659104 3.932448 3.250629 36 H 3.942569 2.690417 2.253701 3.738107 2.830493 37 Cl 5.430504 7.758508 8.553862 7.905118 8.042062 38 H 5.092485 5.469125 5.404828 6.379152 5.777829 39 Br 5.883024 7.165668 7.380963 7.820298 7.601606 40 O 4.534435 6.412468 7.013663 6.378065 7.074690 41 C 5.421096 6.993182 7.408504 7.028134 7.765259 42 H 5.956540 7.598535 7.994693 7.756921 8.309461 43 H 6.235385 7.729157 8.125765 7.647644 8.551165 44 H 5.027489 6.301724 6.599291 6.377014 7.145775 45 H 5.172319 7.194219 7.859045 7.128892 7.790230 31 32 33 34 35 31 C 0.000000 32 H 1.088962 0.000000 33 H 1.090013 1.769371 0.000000 34 H 1.091017 1.769684 1.772263 0.000000 35 O 5.886247 5.797841 6.742370 6.279052 0.000000 36 H 6.137483 5.916543 7.063298 6.466104 0.953382 37 Cl 5.429878 6.474009 5.271322 5.456409 7.677939 38 H 7.251708 7.532837 7.907007 7.619928 2.833785 39 Br 7.426867 8.030803 7.742093 7.823085 5.257269 40 O 4.310063 5.084030 3.981021 4.948874 6.546027 41 C 5.466440 6.094667 5.167877 6.212072 6.714815 42 H 6.253472 6.946110 6.024509 6.901290 6.955330 43 H 5.951781 6.533686 5.480805 6.748266 7.634674 44 H 5.333544 5.806782 5.178091 6.170000 5.917429 45 H 4.715538 5.587015 4.258219 5.224471 7.386194 36 37 38 39 40 36 H 0.000000 37 Cl 8.410674 0.000000 38 H 3.658415 6.865168 0.000000 39 Br 6.185766 5.026873 2.936119 0.000000 40 O 7.308485 3.084240 6.233542 4.789498 0.000000 41 C 7.548200 4.043068 6.088970 4.422061 1.428869 42 H 7.844530 3.844528 5.872842 3.761358 2.087666 43 H 8.441599 4.683581 7.104359 5.403573 2.064530 44 H 6.743053 4.772608 5.466257 4.236708 2.031254 45 H 8.144246 2.572476 6.947826 5.244417 0.961459 41 42 43 44 45 41 C 0.000000 42 H 1.089420 0.000000 43 H 1.087940 1.781403 0.000000 44 H 1.084954 1.779528 1.772918 0.000000 45 H 1.970506 2.363425 2.323350 2.837344 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230274 1.291104 0.071215 2 6 0 -0.917150 2.072257 -0.450823 3 1 0 -0.956716 1.944391 -1.535014 4 1 0 -0.697029 3.127630 -0.291336 5 6 0 -2.277487 1.725463 0.160072 6 1 0 -2.151405 1.556303 1.234873 7 6 0 -3.075563 -0.580161 0.339174 8 1 0 -2.749374 -0.407501 1.369103 9 6 0 -2.278629 -1.775821 -0.208422 10 1 0 -2.500533 -1.891024 -1.276540 11 6 0 -0.775418 -1.586200 -0.046578 12 6 0 0.086724 -2.785491 -0.423595 13 1 0 -0.347136 -3.308796 -1.278514 14 6 0 1.391784 -2.140029 -0.866466 15 1 0 2.006212 -2.770873 -1.498257 16 6 0 0.869320 -0.917464 -1.606113 17 1 0 0.574769 -1.281560 -2.595191 18 6 0 1.675212 0.351215 -1.793928 19 1 0 1.266876 0.881920 -2.652909 20 1 0 2.719730 0.133333 -2.006822 21 6 0 1.592644 1.290650 -0.576419 22 1 0 2.330493 1.011169 0.167802 23 8 0 -0.315140 -0.527812 -0.906180 24 1 0 -0.568234 -1.298263 0.991658 25 1 0 0.098938 0.629007 0.909730 26 8 0 -2.774458 0.550431 -0.456941 27 6 0 -4.570705 -0.824987 0.326939 28 1 0 -4.845529 -1.655229 0.978814 29 1 0 -5.083210 0.065429 0.683328 30 1 0 -4.917270 -1.040376 -0.682397 31 6 0 -3.267330 2.858986 -0.050410 32 1 0 -4.233498 2.594589 0.376734 33 1 0 -2.914714 3.773119 0.427242 34 1 0 -3.399829 3.050032 -1.116366 35 8 0 -2.577939 -2.960397 0.504043 36 1 0 -3.446131 -3.268129 0.258115 37 17 0 2.055520 2.942529 -1.119926 38 1 0 0.202970 -3.493202 0.390028 39 35 0 2.529176 -1.725837 0.683252 40 8 0 0.694618 2.596735 1.626146 41 6 0 1.349460 2.002194 2.748362 42 1 0 2.312830 1.579351 2.465591 43 1 0 1.489341 2.750748 3.525351 44 1 0 0.697045 1.217973 3.117790 45 1 0 1.230935 3.319294 1.287509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778568 0.2294155 0.1557347 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.9060741463 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.8593361130 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 7.99D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000318 -0.000726 0.005313 Ang= -0.62 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23436075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2789 1417. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1343 507. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72684758 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004849 0.000107458 -0.000151940 2 6 0.000115382 0.000023862 0.000005588 3 1 0.000005288 -0.000005396 0.000037952 4 1 0.000083284 0.000001653 -0.000011952 5 6 -0.000270550 -0.000167147 0.000021956 6 1 0.000085882 -0.000132165 -0.000534457 7 6 0.001360275 0.000338513 -0.000323187 8 1 0.000138466 0.000142243 0.001095582 9 6 0.000786240 -0.000158282 -0.000301136 10 1 -0.000021760 0.000068061 0.000565955 11 6 0.000076362 -0.000397936 0.000213854 12 6 -0.000242929 -0.000156455 0.000062326 13 1 0.000045705 0.000227509 0.000301879 14 6 0.000143923 0.000112277 -0.000223713 15 1 -0.000452221 0.000264864 0.000281820 16 6 0.000177488 0.000021374 -0.000064560 17 1 0.000032243 0.000195615 0.000377625 18 6 -0.000042763 0.000090058 -0.000029314 19 1 0.000115155 -0.000064786 0.000276999 20 1 -0.000024990 -0.000021661 -0.000022034 21 6 0.000240260 0.000135265 0.000247694 22 1 -0.000468860 0.000018279 -0.000646503 23 8 0.000134809 -0.000137018 0.000036842 24 1 0.000048373 -0.000184284 -0.000540779 25 1 0.000017683 0.000112738 -0.000148489 26 8 0.000157133 0.000603960 -0.000001709 27 6 -0.000689327 -0.001187075 0.001393366 28 1 -0.000247312 0.000732235 -0.000135968 29 1 -0.001135385 0.000215548 0.000457946 30 1 -0.000029154 -0.000357412 -0.001744030 31 6 0.000322883 -0.000373923 -0.000039073 32 1 0.000174650 -0.000064062 -0.000050305 33 1 -0.000014189 0.000063226 -0.000029927 34 1 -0.000001131 0.000177627 0.000142496 35 8 0.002862624 0.003044409 0.001260474 36 1 -0.002743998 -0.002208352 -0.001404739 37 17 -0.000003865 -0.000757717 0.000282505 38 1 -0.000101681 0.000063043 -0.000249819 39 35 -0.000199394 -0.000204470 -0.000465228 40 8 -0.001105114 -0.000669552 -0.000441384 41 6 0.000089552 0.000439918 0.000545958 42 1 0.000698128 0.000007385 -0.000060879 43 1 0.000058745 -0.000037561 0.000179526 44 1 -0.000370700 -0.000929799 0.000522928 45 1 0.000189939 0.001007934 -0.000690142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044409 RMS 0.000651278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 23 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05299 -0.00055 0.00079 0.00106 0.00178 Eigenvalues --- 0.00185 0.00242 0.00248 0.00301 0.00304 Eigenvalues --- 0.00382 0.00406 0.00509 0.00523 0.00655 Eigenvalues --- 0.00746 0.00766 0.00917 0.01067 0.01235 Eigenvalues --- 0.01286 0.01528 0.01734 0.01849 0.02137 Eigenvalues --- 0.02343 0.02444 0.02551 0.02636 0.03115 Eigenvalues --- 0.03190 0.03266 0.03986 0.04062 0.04222 Eigenvalues --- 0.04587 0.04886 0.04908 0.05007 0.05119 Eigenvalues --- 0.05356 0.05557 0.05619 0.05751 0.05907 Eigenvalues --- 0.06119 0.06159 0.06296 0.06416 0.06486 Eigenvalues --- 0.06804 0.07057 0.07375 0.07933 0.08255 Eigenvalues --- 0.09088 0.09289 0.09595 0.09892 0.10085 Eigenvalues --- 0.10528 0.10797 0.11249 0.11350 0.11771 Eigenvalues --- 0.12767 0.13076 0.13420 0.13455 0.14081 Eigenvalues --- 0.14822 0.14910 0.15836 0.16236 0.17494 Eigenvalues --- 0.18135 0.18522 0.19137 0.19185 0.19549 Eigenvalues --- 0.20956 0.23645 0.24128 0.25403 0.27663 Eigenvalues --- 0.29744 0.30919 0.32359 0.34546 0.35694 Eigenvalues --- 0.38167 0.40591 0.44421 0.49060 0.49755 Eigenvalues --- 0.51498 0.53024 0.57164 0.58527 0.61173 Eigenvalues --- 0.63546 0.65929 0.67471 0.68409 0.72845 Eigenvalues --- 0.73210 0.73533 0.75687 0.76679 0.78874 Eigenvalues --- 0.80997 0.81071 0.81979 0.83549 0.84034 Eigenvalues --- 0.84210 0.84887 0.85359 0.86276 0.87350 Eigenvalues --- 0.87842 0.89067 0.91079 0.92026 0.93022 Eigenvalues --- 0.95588 0.98905 1.18110 1.20223 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54396 0.45298 -0.26618 -0.21460 -0.21095 Z43 Z45 X4 Z23 Z3 1 -0.19575 -0.16119 -0.15029 -0.13632 0.13173 RFO step: Lambda0=1.933719213D-09 Lambda=-6.30843138D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 TrRot= -0.001669 0.000154 0.001572 -1.043506 -0.000860 1.043365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47456 0.00000 0.00000 0.00571 0.00434 -0.47022 Y1 2.52271 0.00011 0.00000 0.00329 0.00361 2.52631 Z1 0.14399 -0.00015 0.00000 -0.00567 -0.00618 0.13780 X2 -2.91687 0.00012 0.00000 0.00178 0.00102 -2.91585 Y2 3.22541 0.00002 0.00000 -0.00032 -0.00053 3.22489 Z2 -1.03720 0.00001 0.00000 0.00243 0.00035 -1.03685 X3 -2.75589 0.00001 0.00000 -0.00940 -0.00932 -2.76521 Y3 2.95486 -0.00001 0.00000 -0.00734 -0.00908 2.94578 Z3 -3.07743 0.00004 0.00000 0.00247 0.00066 -3.07677 X4 -3.17654 0.00008 0.00000 0.00142 0.00083 -3.17572 Y4 5.25118 0.00000 0.00000 -0.00007 -0.00005 5.25113 Z4 -0.77222 -0.00001 0.00000 -0.00296 -0.00666 -0.77889 X5 -5.22844 -0.00027 0.00000 0.01322 0.01181 -5.21663 Y5 1.79774 -0.00017 0.00000 -0.00537 -0.00450 1.79324 Z5 -0.04279 0.00002 0.00000 0.02184 0.01982 -0.02297 X6 -5.05609 0.00009 0.00000 0.04280 0.04048 -5.01561 Y6 1.58782 -0.00013 0.00000 -0.02192 -0.01955 1.56827 Z6 2.00915 -0.00053 0.00000 0.01854 0.01678 2.02593 X7 -5.30359 0.00136 0.00000 -0.01183 -0.01404 -5.31763 Y7 -2.80957 0.00034 0.00000 -0.00848 -0.00734 -2.81690 Z7 0.33085 -0.00032 0.00000 -0.01177 -0.01040 0.32044 X8 -4.97129 0.00014 0.00000 -0.04092 -0.04391 -5.01521 Y8 -2.28765 0.00014 0.00000 -0.03006 -0.02748 -2.31513 Z8 2.30357 0.00110 0.00000 0.00472 0.00584 2.30941 X9 -3.08689 0.00079 0.00000 -0.00100 -0.00307 -3.08996 Y9 -4.48278 -0.00016 0.00000 0.00067 0.00087 -4.48191 Z9 -0.52394 -0.00030 0.00000 -0.00300 0.00057 -0.52337 X10 -3.26165 -0.00002 0.00000 0.00663 0.00538 -3.25627 Y10 -4.83979 0.00007 0.00000 0.00241 0.00112 -4.83867 Z10 -2.55849 0.00057 0.00000 -0.00188 0.00188 -2.55660 X11 -0.53683 0.00008 0.00000 -0.00585 -0.00796 -0.54479 Y11 -3.23839 -0.00040 0.00000 0.00170 0.00190 -3.23648 Z11 -0.03409 0.00021 0.00000 0.00376 0.00751 -0.02658 X12 1.77413 -0.00024 0.00000 -0.00627 -0.00839 1.76574 Y12 -4.87619 -0.00016 0.00000 0.00090 0.00040 -4.87579 Z12 -0.55872 0.00006 0.00000 0.01674 0.02270 -0.53602 X13 1.43373 0.00005 0.00000 0.00000 -0.00159 1.43214 Y13 -6.08817 0.00023 0.00000 -0.00055 -0.00221 -6.09038 Z13 -2.19439 0.00030 0.00000 0.01929 0.02601 -2.16839 X14 3.78449 0.00014 0.00000 -0.00316 -0.00471 3.77979 Y14 -2.94377 0.00011 0.00000 -0.00066 -0.00196 -2.94573 Z14 -1.26196 -0.00022 0.00000 0.02012 0.02552 -1.23644 X15 5.34980 -0.00045 0.00000 0.00057 -0.00063 5.34917 Y15 -3.71579 0.00026 0.00000 -0.00205 -0.00436 -3.72015 Z15 -2.33365 0.00028 0.00000 0.02988 0.03653 -2.29712 X16 2.22668 0.00018 0.00000 0.00467 0.00405 2.23073 Y16 -1.07867 0.00002 0.00000 -0.00628 -0.00851 -1.08718 Z16 -2.79838 -0.00006 0.00000 0.00864 0.01199 -2.78639 X17 2.05939 0.00003 0.00000 0.01204 0.01212 2.07151 Y17 -1.92396 0.00020 0.00000 -0.01263 -0.01623 -1.94020 Z17 -4.67833 0.00038 0.00000 0.01233 0.01624 -4.66209 X18 2.93625 -0.00004 0.00000 0.00557 0.00549 2.94175 Y18 1.67512 0.00009 0.00000 -0.00840 -0.01099 1.66413 Z18 -3.12424 -0.00003 0.00000 -0.00179 -0.00018 -3.12442 X19 2.01264 0.00012 0.00000 0.00787 0.00863 2.02127 Y19 2.36703 -0.00006 0.00000 -0.01631 -0.02003 2.34700 Z19 -4.82845 0.00028 0.00000 -0.00523 -0.00453 -4.83298 X20 4.96359 -0.00002 0.00000 0.00583 0.00589 4.96947 Y20 1.90797 -0.00002 0.00000 -0.00951 -0.01257 1.89540 Z20 -3.37559 -0.00002 0.00000 -0.00058 0.00173 -3.37386 X21 2.05327 0.00024 0.00000 0.00202 0.00121 2.05449 Y21 3.32878 0.00014 0.00000 0.00167 0.00086 3.32964 Z21 -0.89822 0.00025 0.00000 -0.01142 -0.01144 -0.90966 X22 3.43220 -0.00047 0.00000 0.00226 0.00079 3.43299 Y22 3.28287 0.00002 0.00000 0.01088 0.01099 3.29387 Z22 0.61751 -0.00065 0.00000 -0.01434 -0.01372 0.60379 X23 -0.22310 0.00013 0.00000 0.00097 -0.00013 -0.22323 Y23 -1.07976 -0.00014 0.00000 -0.00238 -0.00343 -1.08318 Z23 -1.65810 0.00004 0.00000 -0.00073 0.00155 -1.65655 X24 -0.48725 0.00005 0.00000 -0.01159 -0.01446 -0.50171 Y24 -2.58118 -0.00018 0.00000 0.00632 0.00798 -2.57321 Z24 1.93171 -0.00054 0.00000 -0.00055 0.00272 1.93443 X25 -0.43404 0.00002 0.00000 0.00955 0.00731 -0.42673 Y25 1.27120 0.00011 0.00000 0.00419 0.00569 1.27690 Z25 1.74711 -0.00015 0.00000 -0.00559 -0.00515 1.74196 X26 -5.32654 0.00016 0.00000 0.00753 0.00629 -5.32025 Y26 -0.61603 0.00060 0.00000 0.00490 0.00491 -0.61111 Z26 -1.19874 0.00000 0.00000 0.00595 0.00568 -1.19306 X27 -7.82770 -0.00069 0.00000 -0.01434 -0.01663 -7.84433 Y27 -4.14559 -0.00119 0.00000 -0.01608 -0.01477 -4.16036 Z27 0.12731 0.00139 0.00000 -0.06418 -0.06291 0.06440 X28 -7.91647 -0.00025 0.00000 -0.02866 -0.03170 -7.94817 Y28 -5.78753 0.00073 0.00000 -0.02787 -0.02564 -5.81317 Z28 1.37025 -0.00014 0.00000 -0.08253 -0.08007 1.29018 X29 -9.32640 -0.00114 0.00000 -0.03253 -0.03487 -9.36127 Y29 -2.85179 0.00022 0.00000 -0.03007 -0.02815 -2.87993 Z29 0.67759 0.00046 0.00000 -0.06731 -0.06765 0.60994 X30 -8.17384 -0.00003 0.00000 0.02163 0.02011 -8.15373 Y30 -4.75596 -0.00036 0.00000 0.00688 0.00678 -4.74918 Z30 -1.80667 -0.00174 0.00000 -0.08658 -0.08501 -1.89167 X31 -7.64418 0.00032 0.00000 0.00099 0.00003 -7.64416 Y31 3.23148 -0.00037 0.00000 -0.00225 -0.00144 3.23004 Z31 -0.63781 -0.00004 0.00000 0.06848 0.06435 -0.57347 X32 -9.27419 0.00017 0.00000 0.01527 0.01386 -9.26033 Y32 2.18496 -0.00006 0.00000 -0.02861 -0.02707 2.15789 Z32 0.05686 -0.00005 0.00000 0.06300 0.05896 0.11582 X33 -7.62831 -0.00001 0.00000 -0.00570 -0.00681 -7.63512 Y33 5.08886 0.00006 0.00000 -0.01751 -0.01601 5.07284 Z33 0.25257 -0.00003 0.00000 0.11182 0.10632 0.35889 X34 -7.84235 0.00000 0.00000 -0.01872 -0.01877 -7.86111 Y34 3.47691 0.00018 0.00000 0.04587 0.04519 3.52210 Z34 -2.67526 0.00014 0.00000 0.07069 0.06624 -2.60902 X35 -3.01651 0.00286 0.00000 -0.00754 -0.01053 -3.02705 Y35 -6.77334 0.00304 0.00000 0.00078 0.00199 -6.77134 Z35 0.85156 0.00126 0.00000 -0.00415 0.00114 0.85270 X36 -4.34912 -0.00274 0.00000 0.01398 0.01110 -4.33802 Y36 -7.84970 -0.00221 0.00000 -0.01535 -0.01440 -7.86410 Z36 0.29346 -0.00140 0.00000 -0.04512 -0.03958 0.25388 X37 1.97195 0.00000 0.00000 -0.00642 -0.00630 1.96565 Y37 6.55759 -0.00076 0.00000 -0.00685 -0.00845 6.54914 Z37 -1.96246 0.00028 0.00000 -0.02481 -0.02726 -1.98971 X38 2.28792 -0.00010 0.00000 -0.01372 -0.01670 2.27123 Y38 -6.06128 0.00006 0.00000 0.00356 0.00417 -6.05711 Z38 1.03263 -0.00025 0.00000 0.01911 0.02616 1.05879 X39 5.34784 -0.00020 0.00000 -0.01802 -0.02068 5.32716 Y39 -1.49383 -0.00020 0.00000 0.00701 0.00775 -1.48608 Z39 1.78146 -0.00047 0.00000 0.02013 0.02511 1.80657 X40 -0.64713 -0.00111 0.00000 -0.00125 -0.00351 -0.65064 Y40 5.16622 -0.00067 0.00000 0.00523 0.00774 5.17396 Z40 3.05495 -0.00044 0.00000 -0.01068 -0.01323 3.04172 X41 0.71743 0.00009 0.00000 0.03193 0.02862 0.74605 Y41 4.51212 0.00044 0.00000 0.03145 0.03541 4.54754 Z41 5.29125 0.00055 0.00000 -0.01882 -0.02030 5.27095 X42 2.73214 0.00070 0.00000 0.03427 0.03111 2.76325 Y42 4.32788 0.00001 0.00000 0.06382 0.06720 4.39509 Z42 4.91012 -0.00006 0.00000 -0.03647 -0.03697 4.87315 X43 0.40910 0.00006 0.00000 0.02126 0.01754 0.42664 Y43 5.95004 -0.00004 0.00000 0.03099 0.03607 5.98611 Z43 6.72794 0.00018 0.00000 -0.02081 -0.02350 6.70445 X44 -0.03317 -0.00037 0.00000 0.06637 0.06252 0.02934 Y44 2.72147 -0.00093 0.00000 0.01787 0.02244 2.74391 Z44 5.94985 0.00052 0.00000 -0.00509 -0.00554 5.94431 X45 -0.07161 0.00019 0.00000 -0.02407 -0.02582 -0.09743 Y45 6.77722 0.00101 0.00000 0.00969 0.01165 6.78887 Z45 2.44295 -0.00069 0.00000 -0.02856 -0.03208 2.41088 Item Value Threshold Converged? Maximum Force 0.003044 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.106322 0.001800 NO RMS Displacement 0.025689 0.001200 NO Predicted change in Energy=-1.405398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248830 1.336868 0.072923 2 6 0 -1.542999 1.706536 -0.548677 3 1 0 -1.463288 1.558839 -1.628156 4 1 0 -1.680516 2.778777 -0.412168 5 6 0 -2.760522 0.948942 -0.012157 6 1 0 -2.654145 0.829894 1.072075 7 6 0 -2.813966 -1.490640 0.169572 8 1 0 -2.653933 -1.225114 1.222087 9 6 0 -1.635139 -2.371723 -0.276957 10 1 0 -1.723142 -2.560513 -1.352897 11 6 0 -0.288292 -1.712673 -0.014067 12 6 0 0.934388 -2.580157 -0.283652 13 1 0 0.757854 -3.222891 -1.147460 14 6 0 2.000177 -1.558815 -0.654294 15 1 0 2.830661 -1.968621 -1.215584 16 6 0 1.180452 -0.575311 -1.474496 17 1 0 1.096196 -1.026708 -2.467070 18 6 0 1.556706 0.880618 -1.653374 19 1 0 1.069609 1.241977 -2.557502 20 1 0 2.629732 1.003004 -1.785372 21 6 0 1.087188 1.761969 -0.481370 22 1 0 1.816661 1.743039 0.319511 23 8 0 -0.118130 -0.573196 -0.876608 24 1 0 -0.265492 -1.361682 1.023655 25 1 0 -0.225817 0.675705 0.921806 26 8 0 -2.815354 -0.323386 -0.631341 27 6 0 -4.151038 -2.201565 0.034080 28 1 0 -4.205991 -3.076195 0.682734 29 1 0 -4.953769 -1.523996 0.322767 30 1 0 -4.314769 -2.513158 -1.001030 31 6 0 -4.045113 1.709261 -0.303465 32 1 0 -4.900358 1.141908 0.061290 33 1 0 -4.040333 2.684434 0.189919 34 1 0 -4.159922 1.863815 -1.380636 35 8 0 -1.601843 -3.583240 0.451229 36 1 0 -2.295581 -4.161503 0.134345 37 17 0 1.040178 3.465655 -1.052911 38 1 0 1.201881 -3.205284 0.560289 39 35 0 2.819012 -0.786399 0.955997 40 8 0 -0.344305 2.737940 1.609609 41 6 0 0.394795 2.406453 2.789266 42 1 0 1.462250 2.325779 2.578761 43 1 0 0.225767 3.167713 3.547840 44 1 0 0.015528 1.452015 3.145593 45 1 0 -0.051557 3.592513 1.275780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482537 0.000000 3 H 2.101868 1.092448 0.000000 4 H 2.089053 1.089608 1.736106 0.000000 5 C 2.542897 1.531067 2.160149 2.162109 0.000000 6 H 2.653464 2.151740 3.039861 2.636110 1.095924 7 C 3.818909 3.514708 3.788863 4.455452 2.446925 8 H 3.697141 3.600605 4.158356 4.432773 2.502248 9 C 3.974659 4.088339 4.159879 5.152474 3.516166 10 H 4.404104 4.345909 4.136708 5.421697 3.897437 11 C 3.051037 3.681180 3.832583 4.719099 3.632647 12 C 4.107338 4.958167 4.968685 5.964261 5.116699 13 H 4.826401 5.472816 5.294287 6.519687 5.574233 14 C 3.737894 4.819520 4.760647 5.693929 5.418989 15 H 4.697847 5.751560 5.572359 6.598029 6.420416 16 C 2.844957 3.671669 3.401113 4.534709 4.471360 17 H 3.721176 4.256313 3.733603 5.139501 4.980368 18 C 2.539335 3.392737 3.095316 3.952620 4.619169 19 H 2.943879 3.328200 2.716552 3.811483 4.608097 20 H 3.442505 4.408634 4.133580 4.859763 5.674685 21 C 1.507612 2.631632 2.803802 2.949385 3.960561 22 H 2.119442 3.470216 3.819084 3.719995 4.657381 23 O 2.137062 2.708315 2.630561 3.727262 3.169609 24 H 2.861178 3.676713 4.122652 4.605137 3.554866 25 H 1.076229 2.227084 2.968765 2.884190 2.715083 26 O 3.136794 2.397145 2.522795 3.310485 1.416056 27 C 5.267756 4.734420 4.911993 5.577313 3.444034 28 H 5.958701 5.610919 5.860561 6.469739 4.332896 29 H 5.512115 4.777981 5.049102 5.456021 3.322338 30 H 5.701573 5.068841 5.010528 5.940591 3.921695 31 C 3.833029 2.514102 2.905728 2.597498 1.520894 32 H 4.655626 3.458717 3.852468 3.642922 2.149773 33 H 4.025559 2.781813 3.348660 2.437241 2.165798 34 H 4.205609 2.750486 2.725089 2.814700 2.160566 35 O 5.116759 5.383773 5.548335 6.420819 4.700845 36 H 5.867286 5.955399 6.043297 6.988882 5.133642 37 Cl 2.731442 3.165684 3.199093 2.878286 4.675718 38 H 4.793039 5.734993 5.881266 6.712888 5.769396 39 Br 3.834024 5.244608 5.524137 5.901535 5.922832 40 O 2.081711 2.675605 3.622916 2.423780 3.415954 41 C 2.989446 3.922601 4.866677 3.833370 4.464116 42 H 3.191389 4.381308 5.181228 4.362092 5.142018 43 H 3.956297 4.695213 5.677351 4.412126 5.149218 44 H 3.086170 4.017639 4.998699 4.158670 4.234492 45 H 2.563926 3.018270 3.815975 2.482911 3.998217 6 7 8 9 10 6 H 0.000000 7 C 2.494982 0.000000 8 H 2.060476 1.097226 0.000000 9 C 3.620582 1.537963 2.144711 0.000000 10 H 4.271079 2.156950 3.046342 1.095916 0.000000 11 C 3.638902 2.542056 2.713309 1.522318 2.137777 12 C 5.132642 3.929709 4.120611 2.577975 2.864635 13 H 5.743965 4.182483 4.609355 2.684898 2.576099 14 C 5.508992 4.884606 5.029205 3.744158 3.918488 15 H 6.568726 5.831718 6.047793 4.581143 4.594160 16 C 4.812875 4.415446 4.732474 3.548062 3.519470 17 H 5.480655 4.738827 5.264286 3.750446 3.397441 18 C 5.016165 5.296109 5.516508 4.760264 4.763304 19 H 5.216320 5.475974 5.851205 5.057210 4.869236 20 H 6.009520 6.298723 6.475062 5.643865 5.642091 21 C 4.156865 5.120761 5.081379 4.953812 5.228897 22 H 4.624748 5.649944 5.441579 5.403883 5.817878 23 O 3.492478 3.033765 3.355565 2.428085 2.598527 24 H 3.242070 2.690876 2.400558 2.141893 3.034788 25 H 2.437854 3.457950 3.098230 3.565113 4.229581 26 O 2.063412 1.415607 2.067454 2.390435 2.591969 27 C 3.536647 1.520373 2.146193 2.540758 2.819083 28 H 4.221059 2.171417 2.475134 2.833120 3.251808 29 H 3.374985 2.145539 2.487439 3.477300 3.784067 30 H 4.269828 2.160615 3.059360 2.779335 2.615833 31 C 2.144805 3.461048 3.587932 4.739526 4.972306 32 H 2.482843 3.360813 3.463621 4.808500 5.079620 33 H 2.477708 4.351509 4.274581 5.618510 5.937939 34 H 3.058128 3.932824 4.310876 5.052961 5.051073 35 O 4.579142 2.434656 2.694786 1.413909 2.077392 36 H 5.091360 2.720932 3.151821 1.951580 2.258926 37 Cl 5.011071 6.396386 6.389475 6.467952 6.636311 38 H 5.604777 4.384027 4.384786 3.073188 3.554120 39 Br 5.708006 5.731044 5.496945 4.885989 5.395335 40 O 3.043837 5.104294 4.603298 5.597681 6.225048 41 C 3.838010 5.687379 4.993903 6.029371 6.805433 42 H 4.631683 6.217337 5.602889 6.309950 7.034238 43 H 4.459675 6.507913 5.744452 6.984081 7.786401 44 H 3.437102 5.051926 4.241806 5.390688 6.273735 45 H 3.800924 5.890080 5.475835 6.363241 6.896656 11 12 13 14 15 11 C 0.000000 12 C 1.523204 0.000000 13 H 2.158648 1.091072 0.000000 14 C 2.381314 1.521979 2.134415 0.000000 15 H 3.352167 2.199619 2.423708 1.082908 0.000000 16 C 2.362976 2.344795 2.700966 1.520513 2.175209 17 H 2.899065 2.684529 2.584388 2.094391 2.337046 18 C 3.580015 3.773643 4.211045 2.673137 3.151632 19 H 4.128307 4.449426 4.692596 3.511779 3.899998 20 H 4.362028 4.238914 4.665731 2.870295 3.032422 21 C 3.766093 4.349310 5.039937 3.448342 4.182831 22 H 4.060055 4.453339 5.285218 3.447348 4.142599 23 O 1.439215 2.342495 2.803853 2.346932 3.279860 24 H 1.095710 2.152543 3.037281 2.826239 3.868944 25 H 2.565952 3.660579 4.522003 3.525935 4.571974 26 O 2.949099 4.390269 4.630477 4.971534 5.909790 27 C 3.893859 5.109388 5.151346 6.222896 7.096481 28 H 4.206315 5.253899 5.292531 6.527374 7.371892 29 H 4.681423 6.012787 6.137625 7.022337 7.947424 30 H 4.222249 5.298374 5.124125 6.396056 7.169359 31 C 5.089900 6.572285 6.935917 6.881056 7.850799 32 H 5.424524 6.929431 7.247613 7.444686 8.430566 33 H 5.783941 7.258652 7.727073 7.430048 8.416467 34 H 5.445024 6.848668 7.079086 7.084404 7.973898 35 O 2.332582 2.824659 2.872948 4.277269 5.003234 36 H 3.169858 3.620508 3.442017 5.084238 5.736671 37 Cl 5.446018 6.095473 6.695169 5.130866 5.723954 38 H 2.185953 1.083777 1.764619 2.196212 2.708502 39 Br 3.384428 2.882031 3.822225 1.964728 2.472559 40 O 4.737870 5.788060 6.659405 5.392954 6.341438 41 C 5.029163 5.882198 6.878891 5.491695 6.411984 42 H 5.108449 5.704406 6.720762 5.082527 5.891645 43 H 6.063795 6.944097 7.947879 6.568602 7.473795 44 H 4.482299 5.372376 6.390312 5.238613 6.216557 45 H 5.464865 6.442497 7.278528 5.871199 6.740941 16 17 18 19 20 16 C 0.000000 17 H 1.093646 0.000000 18 C 1.514363 2.124162 0.000000 19 H 2.118426 2.270643 1.088711 0.000000 20 H 2.165210 2.633662 1.088020 1.757065 0.000000 21 C 2.541236 3.423421 1.539747 2.140334 2.157752 22 H 2.999661 3.994446 2.168783 3.014358 2.374714 23 O 1.429612 2.051787 2.349897 2.744264 3.295603 24 H 2.991637 3.761856 3.938883 4.624524 4.675969 25 H 3.047113 4.016267 3.138618 3.755580 3.948430 26 O 4.091557 4.377760 4.648557 4.610141 5.721893 27 C 5.774538 5.930388 6.702663 6.769745 7.717416 28 H 6.318372 6.498834 7.370376 7.548357 8.334178 29 H 6.462106 6.680760 7.216203 7.226869 8.266768 30 H 5.846099 5.799771 6.813038 6.746494 7.823342 31 C 5.822123 6.212871 5.821450 5.608870 6.873747 32 H 6.502594 6.859603 6.685956 6.519861 7.754464 33 H 6.375956 6.871397 6.162656 5.978337 7.156728 34 H 5.871775 6.096083 5.806969 5.396266 6.855961 35 O 4.527386 4.725647 5.859336 6.282663 6.628895 36 H 5.247089 5.300797 6.592347 6.911450 7.390274 37 Cl 4.065319 4.710022 2.703659 2.685034 3.021230 38 H 3.325292 3.731255 4.660558 5.432886 5.024994 39 Br 2.938832 3.839692 3.343827 4.418077 3.279161 40 O 4.776423 5.732968 4.208389 4.647781 4.835369 41 C 5.261924 6.317248 4.838932 5.513557 5.281281 42 H 4.992457 6.069067 4.473072 5.264029 4.707272 43 H 6.336049 7.384440 5.835651 6.457223 6.237641 44 H 5.178061 6.230079 5.072652 5.803490 5.599115 45 H 5.143212 6.055037 4.303583 4.634230 4.823435 21 22 23 24 25 21 C 0.000000 22 H 1.083466 0.000000 23 O 2.657443 3.246392 0.000000 24 H 3.721833 3.804007 2.062625 0.000000 25 H 2.207454 2.381948 2.192177 2.040316 0.000000 26 O 4.427305 5.160406 2.719849 3.212299 3.180589 27 C 6.588954 7.159246 4.443567 4.096601 4.947131 28 H 7.265034 7.722000 5.040551 4.310837 5.475006 29 H 6.923681 7.517462 5.072073 4.743156 5.248910 30 H 6.908538 7.579807 4.625009 4.671391 5.530431 31 C 5.135654 5.894882 4.578133 5.047522 4.142046 32 H 6.043977 6.748806 5.166327 5.355006 4.775894 33 H 5.252908 5.933583 5.208965 5.596034 4.372778 34 H 5.324586 6.214872 4.746488 5.599199 4.710629 35 O 6.055733 6.330306 3.609006 2.654963 4.500389 36 H 6.849070 7.197807 4.317322 3.570873 5.320018 37 Cl 1.797613 2.335353 4.205363 5.414802 3.645006 38 H 5.076594 4.992176 3.276429 2.401408 4.151034 39 Br 3.399915 2.794258 3.468530 3.138422 3.377855 40 O 2.715489 2.706281 4.146812 4.142034 2.177137 41 C 3.404677 2.926007 4.751845 4.213336 2.620698 42 H 3.134159 2.359959 4.779250 4.358993 2.884063 43 H 4.353469 3.870756 5.804171 5.208480 3.648300 44 H 3.794652 3.363854 4.505268 3.535319 2.367728 45 H 2.781224 2.797365 4.689386 4.965217 2.943372 26 27 28 29 30 26 O 0.000000 27 C 2.398832 0.000000 28 H 3.352405 1.090298 0.000000 29 H 2.631464 1.089411 1.760133 0.000000 30 H 2.679555 1.093320 1.778736 1.771779 0.000000 31 C 2.398221 3.926795 4.888667 3.416398 4.288139 32 H 2.640846 3.426519 4.319807 2.679229 3.851097 33 H 3.349929 4.889737 5.784043 4.308468 5.339348 34 H 2.674538 4.304511 5.353813 3.874150 4.396131 35 O 3.642968 2.929409 2.663132 3.936038 3.257928 36 H 3.948111 2.700764 2.264572 3.749387 2.843103 37 Cl 5.422147 7.761937 8.563326 7.919375 8.026478 38 H 5.085616 5.471572 5.410798 6.385544 5.774962 39 Br 5.871976 7.171766 7.393816 7.833336 7.596215 40 O 4.527654 6.432124 7.041014 6.408370 7.081952 41 C 5.427488 7.034876 7.460840 7.080902 7.794158 42 H 5.968310 7.647304 8.056377 7.815086 8.342911 43 H 6.237126 7.767374 8.175311 7.696806 8.577936 44 H 5.042933 6.355347 6.662701 6.443516 7.188084 45 H 5.158483 7.205478 7.879257 7.149725 7.787044 31 32 33 34 35 31 C 0.000000 32 H 1.089210 0.000000 33 H 1.092891 1.770755 0.000000 34 H 1.094242 1.774414 1.776052 0.000000 35 O 5.877900 5.775749 6.730398 6.290462 0.000000 36 H 6.141531 5.909007 7.064991 6.486554 0.957118 37 Cl 5.432014 6.475431 5.288339 5.451086 7.676565 38 H 7.240841 7.508955 7.893463 7.629671 2.831187 39 Br 7.411530 8.006719 7.725554 7.822341 5.255576 40 O 4.291155 5.069736 3.959673 4.925910 6.548325 41 C 5.455625 6.089299 5.148227 6.199031 6.732712 42 H 6.246469 6.944206 6.009461 6.891956 6.987959 43 H 5.932963 6.522045 5.450579 6.724901 7.648826 44 H 5.333947 5.811629 5.167677 6.171767 5.935426 45 H 4.689258 5.566984 4.232498 5.188796 7.387470 36 37 38 39 40 36 H 0.000000 37 Cl 8.408948 0.000000 38 H 3.650757 6.865128 0.000000 39 Br 6.182678 5.027915 2.936443 0.000000 40 O 7.320259 3.087940 6.230061 4.780664 0.000000 41 C 7.577913 4.037420 6.091905 4.408175 1.430994 42 H 7.885512 3.829687 5.893613 3.762954 2.091118 43 H 8.469153 4.681767 7.105867 5.392362 2.065533 44 H 6.776461 4.767818 5.457257 4.202897 2.035272 45 H 8.152502 2.575031 6.949322 5.245694 0.963036 41 42 43 44 45 41 C 0.000000 42 H 1.091001 0.000000 43 H 1.087898 1.782374 0.000000 44 H 1.087089 1.782629 1.774718 0.000000 45 H 1.973983 2.365161 2.328007 2.842962 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247335 1.288776 0.066748 2 6 0 -0.895479 2.079826 -0.449134 3 1 0 -0.944694 1.950818 -1.532821 4 1 0 -0.665189 3.133279 -0.292770 5 6 0 -2.252668 1.741447 0.173524 6 1 0 -2.114869 1.557708 1.245111 7 6 0 -3.087187 -0.552957 0.337023 8 1 0 -2.775420 -0.389607 1.376264 9 6 0 -2.295445 -1.753744 -0.207573 10 1 0 -2.515907 -1.867193 -1.275074 11 6 0 -0.792210 -1.577557 -0.044192 12 6 0 0.057779 -2.785727 -0.415669 13 1 0 -0.379464 -3.306589 -1.268874 14 6 0 1.369812 -2.154367 -0.858814 15 1 0 1.979104 -2.792646 -1.486550 16 6 0 0.860691 -0.930690 -1.604044 17 1 0 0.563850 -1.296364 -2.591075 18 6 0 1.678322 0.329045 -1.798571 19 1 0 1.273548 0.859454 -2.658870 20 1 0 2.720329 0.100388 -2.012405 21 6 0 1.606334 1.275003 -0.585805 22 1 0 2.344136 0.992926 0.155802 23 8 0 -0.320390 -0.526800 -0.907115 24 1 0 -0.582909 -1.288326 0.991723 25 1 0 0.112875 0.627741 0.905330 26 8 0 -2.763636 0.577731 -0.450888 27 6 0 -4.589177 -0.785655 0.299427 28 1 0 -4.880968 -1.616326 0.942539 29 1 0 -5.104055 0.105879 0.655635 30 1 0 -4.918250 -0.991930 -0.722586 31 6 0 -3.235553 2.887420 -0.010325 32 1 0 -4.201254 2.616884 0.414659 33 1 0 -2.877702 3.790817 0.489901 34 1 0 -3.369203 3.107216 -1.073901 35 8 0 -2.608510 -2.934178 0.504961 36 1 0 -3.473604 -3.244480 0.237751 37 17 0 2.078296 2.919745 -1.136705 38 1 0 0.165167 -3.492005 0.399322 39 35 0 2.507409 -1.744955 0.689866 40 8 0 0.723372 2.592010 1.618679 41 6 0 1.394841 1.998606 2.734360 42 1 0 2.359729 1.582503 2.440876 43 1 0 1.537693 2.747368 3.510549 44 1 0 0.750705 1.207808 3.110513 45 1 0 1.254926 3.315789 1.270782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779888 0.2295488 0.1558415 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.5087606640 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.4620040167 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 7.98D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000585 -0.000557 0.004875 Ang= 0.57 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23302107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2772 1905. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1563 1266. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72687697 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050644 0.000060864 0.000102808 2 6 -0.000190750 -0.000073242 0.000005111 3 1 0.000039161 -0.000001957 0.000090297 4 1 -0.000059327 0.000074259 -0.000027773 5 6 -0.000421374 0.000683200 0.000394259 6 1 -0.000116727 -0.000000820 -0.000848207 7 6 -0.000446463 0.000002508 0.000593228 8 1 -0.000113011 -0.000115298 -0.000941601 9 6 -0.000254854 -0.000135759 0.000205182 10 1 -0.000017262 -0.000074729 -0.000086843 11 6 0.000121844 0.000109582 -0.000132950 12 6 0.000177437 0.000225644 -0.000060411 13 1 -0.000063435 -0.000230895 -0.000310626 14 6 -0.000026593 -0.000046359 -0.000008938 15 1 -0.000016405 -0.000064597 -0.000048865 16 6 -0.000005554 0.000072765 -0.000028997 17 1 -0.000027248 -0.000020843 -0.000068612 18 6 0.000011485 0.000033212 0.000054476 19 1 -0.000009781 0.000003613 0.000020356 20 1 -0.000011728 -0.000021545 0.000004868 21 6 0.000023232 -0.000070391 0.000011049 22 1 0.000005053 0.000046646 0.000001420 23 8 -0.000039349 0.000006529 -0.000043581 24 1 -0.000002887 0.000150701 0.000344162 25 1 0.000099074 0.000081244 -0.000063843 26 8 -0.000375621 -0.000186387 0.000211385 27 6 0.000262477 0.000222896 -0.000638931 28 1 0.000047020 0.000223156 -0.000336941 29 1 0.000105166 -0.000167046 -0.000247154 30 1 0.000155818 0.000334641 0.001273890 31 6 0.000461827 0.000944486 -0.000725584 32 1 0.000072809 0.000164092 -0.000386633 33 1 0.000299752 -0.001582009 -0.000828038 34 1 0.000183435 -0.000431467 0.002179147 35 8 -0.000055747 0.000124701 -0.000015843 36 1 0.000194236 0.000025991 0.000063634 37 17 0.000072430 -0.000027774 0.000035362 38 1 0.000107878 -0.000177077 0.000208926 39 35 0.000062904 -0.000000024 -0.000001276 40 8 0.000124499 0.000053938 -0.000160732 41 6 0.000124348 -0.000290274 0.000054478 42 1 -0.000404457 0.000069188 0.000010971 43 1 0.000036461 -0.000053553 0.000167116 44 1 0.000049623 0.000330955 -0.000141015 45 1 -0.000128755 -0.000272766 0.000121270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179147 RMS 0.000357718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 24 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05300 0.00013 0.00086 0.00105 0.00181 Eigenvalues --- 0.00210 0.00244 0.00250 0.00299 0.00304 Eigenvalues --- 0.00382 0.00407 0.00505 0.00523 0.00655 Eigenvalues --- 0.00744 0.00766 0.00918 0.01069 0.01234 Eigenvalues --- 0.01286 0.01529 0.01738 0.01849 0.02138 Eigenvalues --- 0.02343 0.02447 0.02551 0.02637 0.03113 Eigenvalues --- 0.03191 0.03266 0.03988 0.04063 0.04222 Eigenvalues --- 0.04587 0.04886 0.04908 0.05007 0.05119 Eigenvalues --- 0.05356 0.05557 0.05619 0.05752 0.05907 Eigenvalues --- 0.06118 0.06160 0.06296 0.06415 0.06486 Eigenvalues --- 0.06810 0.07057 0.07376 0.07934 0.08255 Eigenvalues --- 0.09089 0.09289 0.09596 0.09892 0.10086 Eigenvalues --- 0.10528 0.10798 0.11251 0.11351 0.11772 Eigenvalues --- 0.12769 0.13078 0.13421 0.13459 0.14080 Eigenvalues --- 0.14824 0.14911 0.15836 0.16237 0.17494 Eigenvalues --- 0.18135 0.18523 0.19136 0.19182 0.19550 Eigenvalues --- 0.20958 0.23652 0.24130 0.25404 0.27664 Eigenvalues --- 0.29745 0.30920 0.32358 0.34552 0.35693 Eigenvalues --- 0.38166 0.40591 0.44422 0.49060 0.49758 Eigenvalues --- 0.51497 0.53024 0.57164 0.58527 0.61175 Eigenvalues --- 0.63542 0.65928 0.67471 0.68412 0.72845 Eigenvalues --- 0.73210 0.73534 0.75687 0.76675 0.78868 Eigenvalues --- 0.80997 0.81080 0.81978 0.83540 0.84038 Eigenvalues --- 0.84214 0.84888 0.85360 0.86281 0.87347 Eigenvalues --- 0.87846 0.89067 0.91081 0.92026 0.93025 Eigenvalues --- 0.95588 0.98905 1.18114 1.20233 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54402 0.45287 -0.26641 -0.21442 -0.21097 Z43 Z45 X4 Z23 Z3 1 -0.19620 -0.16165 -0.15033 -0.13635 0.13189 RFO step: Lambda0=3.993735892D-07 Lambda=-1.25513300D-04. Linear search not attempted -- option 19 set. TrRot= -0.001547 0.002450 0.000039 0.840527 0.000294 -0.840335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47022 -0.00005 0.00000 0.00530 0.00329 -0.46693 Y1 2.52631 0.00006 0.00000 0.00484 0.00724 2.53355 Z1 0.13780 0.00010 0.00000 0.01088 0.01045 0.14826 X2 -2.91585 -0.00019 0.00000 -0.00260 -0.00497 -2.92081 Y2 3.22489 -0.00007 0.00000 0.00064 0.00231 3.22720 Z2 -1.03685 0.00001 0.00000 0.02320 0.02311 -1.01374 X3 -2.76521 0.00004 0.00000 -0.00446 -0.00718 -2.77239 Y3 2.94578 0.00000 0.00000 0.01547 0.01672 2.96250 Z3 -3.07677 0.00009 0.00000 0.02132 0.02126 -3.05551 X4 -3.17572 -0.00006 0.00000 -0.01029 -0.01299 -3.18870 Y4 5.25113 0.00007 0.00000 -0.00138 0.00029 5.25142 Z4 -0.77889 -0.00003 0.00000 0.03647 0.03599 -0.74290 X5 -5.21663 -0.00042 0.00000 0.00051 -0.00138 -5.21801 Y5 1.79324 0.00068 0.00000 -0.00856 -0.00711 1.78613 Z5 -0.02297 0.00039 0.00000 0.01592 0.01659 -0.00638 X6 -5.01561 -0.00012 0.00000 0.00063 -0.00081 -5.01642 Y6 1.56827 0.00000 0.00000 -0.02418 -0.02225 1.54602 Z6 2.02593 -0.00085 0.00000 0.01061 0.01130 2.03722 X7 -5.31763 -0.00045 0.00000 -0.02057 -0.02152 -5.33914 Y7 -2.81690 0.00000 0.00000 -0.01264 -0.01115 -2.82805 Z7 0.32044 0.00059 0.00000 -0.02253 -0.02083 0.29962 X8 -5.01521 -0.00011 0.00000 -0.03992 -0.04057 -5.05578 Y8 -2.31513 -0.00012 0.00000 -0.02145 -0.01947 -2.33460 Z8 2.30941 -0.00094 0.00000 -0.01992 -0.01838 2.29103 X9 -3.08996 -0.00025 0.00000 -0.00653 -0.00732 -3.09729 Y9 -4.48191 -0.00014 0.00000 -0.00428 -0.00253 -4.48444 Z9 -0.52337 0.00021 0.00000 -0.00570 -0.00407 -0.52744 X10 -3.25627 -0.00002 0.00000 0.01042 0.00931 -3.24696 Y10 -4.83867 -0.00007 0.00000 -0.01139 -0.01012 -4.84879 Z10 -2.55660 -0.00009 0.00000 -0.00676 -0.00503 -2.56163 X11 -0.54479 0.00012 0.00000 -0.01148 -0.01241 -0.55720 Y11 -3.23648 0.00011 0.00000 0.00548 0.00782 -3.22866 Z11 -0.02658 -0.00013 0.00000 0.00984 0.01070 -0.01588 X12 1.76574 0.00018 0.00000 -0.00452 -0.00523 1.76051 Y12 -4.87579 0.00023 0.00000 0.00653 0.00921 -4.86658 Z12 -0.53602 -0.00006 0.00000 0.02617 0.02692 -0.50910 X13 1.43214 -0.00006 0.00000 0.00175 0.00096 1.43310 Y13 -6.09038 -0.00023 0.00000 -0.01146 -0.00920 -6.09958 Z13 -2.16839 -0.00031 0.00000 0.03503 0.03612 -2.13226 X14 3.77979 -0.00003 0.00000 -0.00825 -0.00947 3.77031 Y14 -2.94573 -0.00005 0.00000 0.00497 0.00787 -2.93786 Z14 -1.23644 -0.00001 0.00000 0.01339 0.01333 -1.22311 X15 5.34917 -0.00002 0.00000 -0.01162 -0.01290 5.33628 Y15 -3.72015 -0.00006 0.00000 -0.00110 0.00187 -3.71828 Z15 -2.29712 -0.00005 0.00000 0.01493 0.01474 -2.28238 X16 2.23073 -0.00001 0.00000 -0.00927 -0.01115 2.21958 Y16 -1.08718 0.00007 0.00000 -0.00145 0.00082 -1.08636 Z16 -2.78639 -0.00003 0.00000 0.00678 0.00663 -2.77977 X17 2.07151 -0.00003 0.00000 -0.01078 -0.01287 2.05864 Y17 -1.94020 -0.00002 0.00000 -0.00940 -0.00757 -1.94777 Z17 -4.66209 -0.00007 0.00000 0.01047 0.01053 -4.65155 X18 2.94175 0.00001 0.00000 -0.00977 -0.01224 2.92950 Y18 1.66413 0.00003 0.00000 -0.00237 -0.00004 1.66409 Z18 -3.12442 0.00005 0.00000 -0.00452 -0.00542 -3.12984 X19 2.02127 -0.00001 0.00000 -0.01702 -0.01997 2.00130 Y19 2.34700 0.00000 0.00000 -0.00871 -0.00694 2.34006 Z19 -4.83298 0.00002 0.00000 -0.00312 -0.00399 -4.83697 X20 4.96947 -0.00001 0.00000 -0.01064 -0.01322 4.95625 Y20 1.89540 -0.00002 0.00000 -0.00300 -0.00034 1.89506 Z20 -3.37386 0.00000 0.00000 -0.01410 -0.01545 -3.38931 X21 2.05449 0.00002 0.00000 -0.00056 -0.00293 2.05156 Y21 3.32964 -0.00007 0.00000 0.00507 0.00771 3.33735 Z21 -0.90966 0.00001 0.00000 -0.00674 -0.00783 -0.91749 X22 3.43299 0.00001 0.00000 0.00776 0.00569 3.43868 Y22 3.29387 0.00005 0.00000 0.01515 0.01839 3.31225 Z22 0.60379 0.00000 0.00000 -0.01316 -0.01452 0.58927 X23 -0.22323 -0.00004 0.00000 -0.00748 -0.00914 -0.23237 Y23 -1.08318 0.00001 0.00000 0.00338 0.00542 -1.07776 Z23 -1.65655 -0.00004 0.00000 0.00873 0.00905 -1.64749 X24 -0.50171 0.00000 0.00000 -0.02706 -0.02774 -0.52944 Y24 -2.57321 0.00015 0.00000 0.01056 0.01333 -2.55988 Z24 1.93443 0.00034 0.00000 0.01114 0.01184 1.94627 X25 -0.42673 0.00010 0.00000 0.01741 0.01596 -0.41077 Y25 1.27690 0.00008 0.00000 0.00661 0.00936 1.28626 Z25 1.74196 -0.00006 0.00000 0.01284 0.01268 1.75464 X26 -5.32025 -0.00038 0.00000 -0.01054 -0.01220 -5.33245 Y26 -0.61111 -0.00019 0.00000 -0.00106 0.00010 -0.61101 Z26 -1.19306 0.00021 0.00000 -0.00578 -0.00456 -1.19762 X27 -7.84433 0.00026 0.00000 -0.01407 -0.01482 -7.85914 Y27 -4.16036 0.00022 0.00000 -0.01644 -0.01549 -4.17585 Z27 0.06440 -0.00064 0.00000 -0.05457 -0.05208 0.01232 X28 -7.94817 0.00005 0.00000 -0.02456 -0.02475 -7.97292 Y28 -5.81317 0.00022 0.00000 0.00536 0.00655 -5.80662 Z28 1.29018 -0.00034 0.00000 -0.04151 -0.03864 1.25154 X29 -9.36127 0.00011 0.00000 -0.03599 -0.03688 -9.39815 Y29 -2.87993 -0.00017 0.00000 -0.02051 -0.01975 -2.89969 Z29 0.60994 -0.00025 0.00000 -0.10062 -0.09811 0.51183 X30 -8.15373 0.00016 0.00000 0.01792 0.01692 -8.13681 Y30 -4.74918 0.00033 0.00000 -0.04457 -0.04411 -4.79329 Z30 -1.89167 0.00127 0.00000 -0.04110 -0.03842 -1.93009 X31 -7.64416 0.00046 0.00000 0.00987 0.00759 -7.63656 Y31 3.23004 0.00094 0.00000 -0.00936 -0.00850 3.22154 Z31 -0.57347 -0.00073 0.00000 0.01912 0.01995 -0.55352 X32 -9.26033 0.00007 0.00000 0.00135 -0.00059 -9.26092 Y32 2.15789 0.00016 0.00000 0.03105 0.03176 2.18965 Z32 0.11582 -0.00039 0.00000 0.05584 0.05722 0.17304 X33 -7.63512 0.00030 0.00000 0.04828 0.04582 -7.58930 Y33 5.07284 -0.00158 0.00000 0.00463 0.00569 5.07854 Z33 0.35889 -0.00083 0.00000 -0.04382 -0.04341 0.31549 X34 -7.86111 0.00018 0.00000 -0.00501 -0.00772 -7.86883 Y34 3.52210 -0.00043 0.00000 -0.07851 -0.07814 3.44396 Z34 -2.60902 0.00218 0.00000 0.02972 0.03055 -2.57847 X35 -3.02705 -0.00006 0.00000 -0.00788 -0.00796 -3.03500 Y35 -6.77134 0.00012 0.00000 0.00127 0.00332 -6.76802 Z35 0.85270 -0.00002 0.00000 0.00127 0.00338 0.85608 X36 -4.33802 0.00019 0.00000 0.02688 0.02689 -4.31113 Y36 -7.86410 0.00003 0.00000 -0.02698 -0.02531 -7.88941 Z36 0.25388 0.00006 0.00000 -0.03444 -0.03183 0.22204 X37 1.96565 0.00007 0.00000 -0.00949 -0.01269 1.95296 Y37 6.54914 -0.00003 0.00000 0.00097 0.00336 6.55250 Z37 -1.98971 0.00004 0.00000 -0.01961 -0.02138 -2.01110 X38 2.27123 0.00011 0.00000 -0.00341 -0.00359 2.26764 Y38 -6.05711 -0.00018 0.00000 0.02060 0.02373 -6.03338 Z38 1.05879 0.00021 0.00000 0.03903 0.03994 1.09874 X39 5.32716 0.00006 0.00000 -0.00200 -0.00291 5.32425 Y39 -1.48608 0.00000 0.00000 0.01941 0.02328 -1.46280 Z39 1.80657 0.00000 0.00000 0.00129 0.00061 1.80718 X40 -0.65064 0.00012 0.00000 0.03120 0.02926 -0.62138 Y40 5.17396 0.00005 0.00000 0.00889 0.01188 5.18584 Z40 3.04172 -0.00016 0.00000 0.01027 0.00930 3.05102 X41 0.74605 0.00012 0.00000 0.04457 0.04318 0.78924 Y41 4.54754 -0.00029 0.00000 0.01047 0.01423 4.56176 Z41 5.27095 0.00005 0.00000 -0.00061 -0.00172 5.26923 X42 2.76325 -0.00040 0.00000 0.03734 0.03590 2.79915 Y42 4.39509 0.00007 0.00000 0.00556 0.00961 4.40470 Z42 4.87315 0.00001 0.00000 -0.01894 -0.02041 4.85274 X43 0.42664 0.00004 0.00000 0.06167 0.06029 0.48692 Y43 5.98611 -0.00005 0.00000 0.01045 0.01446 6.00058 Z43 6.70445 0.00017 0.00000 0.00337 0.00200 6.70644 X44 0.02934 0.00005 0.00000 0.04557 0.04465 0.07400 Y44 2.74391 0.00033 0.00000 0.01838 0.02214 2.76605 Z44 5.94431 -0.00014 0.00000 0.00468 0.00410 5.94840 X45 -0.09743 -0.00013 0.00000 0.02675 0.02437 -0.07306 Y45 6.78887 -0.00027 0.00000 0.00657 0.00954 6.79840 Z45 2.41088 0.00012 0.00000 0.00922 0.00778 2.41866 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.098107 0.001800 NO RMS Displacement 0.022656 0.001200 NO Predicted change in Energy=-6.767144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247087 1.340697 0.078454 2 6 0 -1.545628 1.707759 -0.536448 3 1 0 -1.467086 1.567688 -1.616907 4 1 0 -1.687388 2.778932 -0.393125 5 6 0 -2.761254 0.945181 -0.003379 6 1 0 -2.654576 0.818119 1.078053 7 6 0 -2.825352 -1.496540 0.158551 8 1 0 -2.675402 -1.235417 1.212360 9 6 0 -1.639014 -2.373064 -0.279112 10 1 0 -1.718217 -2.565870 -1.355558 11 6 0 -0.294858 -1.708535 -0.008405 12 6 0 0.931621 -2.575284 -0.269404 13 1 0 0.758361 -3.227759 -1.128344 14 6 0 1.995163 -1.554649 -0.647240 15 1 0 2.823836 -1.967629 -1.207784 16 6 0 1.174552 -0.574879 -1.470990 17 1 0 1.089388 -1.030713 -2.461497 18 6 0 1.550226 0.880596 -1.656241 19 1 0 1.059044 1.238307 -2.559612 20 1 0 2.622737 1.002822 -1.793546 21 6 0 1.085638 1.766050 -0.485513 22 1 0 1.819673 1.752769 0.311828 23 8 0 -0.122965 -0.570326 -0.871817 24 1 0 -0.280169 -1.354628 1.029922 25 1 0 -0.217371 0.680659 0.928517 26 8 0 -2.821811 -0.323332 -0.633755 27 6 0 -4.158878 -2.209764 0.006521 28 1 0 -4.219086 -3.072729 0.662287 29 1 0 -4.973287 -1.534448 0.270851 30 1 0 -4.305816 -2.536498 -1.021362 31 6 0 -4.041095 1.704765 -0.292909 32 1 0 -4.900669 1.158715 0.091568 33 1 0 -4.016086 2.687447 0.166948 34 1 0 -4.164007 1.822466 -1.364469 35 8 0 -1.606054 -3.581481 0.453018 36 1 0 -2.281350 -4.174898 0.117500 37 17 0 1.033464 3.467432 -1.064226 38 1 0 1.199983 -3.192729 0.581427 39 35 0 2.817474 -0.774079 0.956319 40 8 0 -0.328822 2.744229 1.614529 41 6 0 0.417646 2.413980 2.788355 42 1 0 1.481249 2.330866 2.567962 43 1 0 0.257670 3.175368 3.548897 44 1 0 0.039159 1.463731 3.147760 45 1 0 -0.038662 3.597559 1.279899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482919 0.000000 3 H 2.100993 1.092327 0.000000 4 H 2.089348 1.089976 1.735882 0.000000 5 C 2.546402 1.530829 2.160060 2.160494 0.000000 6 H 2.658625 2.151242 3.038880 2.635262 1.094083 7 C 3.834550 3.519695 3.792970 4.458583 2.447923 8 H 3.717367 3.605137 4.161992 4.434947 2.498079 9 C 3.982126 4.089996 4.165187 5.153484 3.513716 10 H 4.413828 4.354840 4.149418 5.430850 3.904330 11 C 3.050842 3.676183 3.833409 4.714287 3.622892 12 C 4.104298 4.955051 4.973306 5.961723 5.108989 13 H 4.830950 5.478873 5.309201 6.527064 5.573748 14 C 3.733275 4.815889 4.761975 5.692599 5.411766 15 H 4.693613 5.749034 5.574752 6.598837 6.413134 16 C 2.844515 3.671945 3.404428 4.538781 4.467106 17 H 3.723050 4.260088 3.741734 5.148013 4.977343 18 C 2.539920 3.394473 3.094804 3.959960 4.617899 19 H 2.945481 3.331350 2.716343 3.822313 4.605967 20 H 3.443027 4.410498 4.132424 4.867537 5.674098 21 C 1.508357 2.632404 2.799249 2.953665 3.962935 22 H 2.120322 3.470857 3.815371 3.721485 4.662237 23 O 2.137856 2.706679 2.633044 3.727477 3.164098 24 H 2.858524 3.665122 4.117572 4.592564 3.537317 25 H 1.076634 2.228301 2.971160 2.882783 2.722084 26 O 3.147291 2.400718 2.525435 3.311927 1.417804 27 C 5.283281 4.740347 4.914307 5.581673 3.450671 28 H 5.966235 5.606908 5.856765 6.462610 4.325735 29 H 5.535381 4.786699 5.047804 5.462897 3.334194 30 H 5.719748 5.086010 5.025674 5.958577 3.942594 31 C 3.829484 2.507324 2.897807 2.589172 1.516175 32 H 4.657157 3.457189 3.856895 3.631143 2.152140 33 H 4.003364 2.749130 3.306569 2.396849 2.153858 34 H 4.201951 2.748579 2.720665 2.827009 2.142408 35 O 5.120051 5.381335 5.551382 6.416964 4.693981 36 H 5.878906 5.964445 6.053800 6.997805 5.143941 37 Cl 2.732862 3.166499 3.188610 2.885731 4.678358 38 H 4.785283 5.727374 5.882813 6.704281 5.758098 39 Br 3.825501 5.236844 5.519313 5.893952 5.916002 40 O 2.082333 2.679849 3.622440 2.424372 3.430878 41 C 2.989543 3.925240 4.865671 3.832254 4.478454 42 H 3.188295 4.380366 5.175736 4.359938 5.150800 43 H 3.957874 4.700617 5.678463 4.413610 5.167813 44 H 3.085079 4.018021 4.998163 4.153142 4.247456 45 H 2.565217 3.023476 3.814742 2.487461 4.011785 6 7 8 9 10 6 H 0.000000 7 C 2.496456 0.000000 8 H 2.058029 1.095986 0.000000 9 C 3.613435 1.538584 2.143089 0.000000 10 H 4.272073 2.159106 3.046393 1.096441 0.000000 11 C 3.623898 2.544841 2.716818 1.523692 2.139111 12 C 5.117776 3.932135 4.123285 2.578595 2.863820 13 H 5.734584 4.182848 4.608585 2.683115 2.573551 14 C 5.497885 4.887744 5.037281 3.743336 3.913244 15 H 6.557320 5.831134 6.052673 4.576444 4.583665 16 C 4.806275 4.416343 4.739074 3.545447 3.513614 17 H 5.473925 4.733585 5.264292 3.742844 3.385624 18 C 5.016037 5.299993 5.528319 4.759626 4.759334 19 H 5.215375 5.473237 5.856037 5.051950 4.861552 20 H 6.010842 6.303901 6.489643 5.643814 5.636602 21 C 4.163233 5.133727 5.102646 4.959697 5.232983 22 H 4.634607 5.670781 5.472286 5.416108 5.826447 23 O 3.484081 3.036844 3.361707 2.428903 2.600198 24 H 3.218843 2.693953 2.405126 2.144118 3.037368 25 H 2.445654 3.483476 3.129509 3.578360 4.243758 26 O 2.064259 1.415690 2.064335 2.392945 2.601518 27 C 3.546714 1.519900 2.145718 2.541254 2.817605 28 H 4.214172 2.163474 2.461962 2.834173 3.253145 29 H 3.400377 2.151203 2.501227 3.481826 3.782131 30 H 4.288075 2.159973 3.056236 2.772992 2.609256 31 C 2.141987 3.454012 3.574300 4.732745 4.976274 32 H 2.476710 3.370728 3.455410 4.821749 5.108298 33 H 2.485600 4.350134 4.275416 5.608762 5.932585 34 H 3.041876 3.889394 4.266924 5.015582 5.023888 35 O 4.565802 2.433183 2.687773 1.413284 2.077256 36 H 5.098252 2.733355 3.161415 1.953587 2.252996 37 Cl 5.020942 6.405206 6.407443 6.470699 6.637572 38 H 5.584905 4.388531 4.387226 3.077707 3.558196 39 Br 5.700285 5.744551 5.518158 4.893192 5.397016 40 O 3.067057 5.131925 4.637430 5.611521 6.240912 41 C 3.861406 5.720583 5.036745 6.046073 6.821498 42 H 4.649009 6.245086 5.642142 6.322090 7.043338 43 H 4.488081 6.544172 5.789416 7.002582 7.805102 44 H 3.457848 5.089597 4.289523 5.411166 6.293324 45 H 3.822177 5.913790 5.505871 6.374950 6.910456 11 12 13 14 15 11 C 0.000000 12 C 1.524344 0.000000 13 H 2.161383 1.092484 0.000000 14 C 2.382433 1.521702 2.135518 0.000000 15 H 3.351402 2.197789 2.420831 1.082341 0.000000 16 C 2.362941 2.346155 2.707100 1.520498 2.174666 17 H 2.897108 2.686235 2.591117 2.094389 2.336219 18 C 3.580963 3.774797 4.217145 2.673288 3.152076 19 H 4.126207 4.450254 4.699435 3.511992 3.901277 20 H 4.364693 4.240958 4.670782 2.872025 3.034327 21 C 3.769103 4.349437 5.045639 3.446801 4.181312 22 H 4.068711 4.456288 5.292082 3.448133 4.142333 23 O 1.438939 2.344123 2.811493 2.346443 3.278562 24 H 1.097082 2.155617 3.040605 2.833729 3.875300 25 H 2.567503 3.654635 4.523103 3.517800 4.563568 26 O 2.948787 4.392299 4.636588 4.971877 5.908177 27 C 3.896423 5.111059 5.148153 6.223247 7.091648 28 H 4.208375 5.257879 5.292011 6.529650 7.370290 29 H 4.689989 6.020229 6.138147 7.028698 7.947902 30 H 4.218933 5.291285 5.112258 6.387984 7.154740 31 C 5.076007 6.561042 6.932714 6.869188 7.839053 32 H 5.426289 6.934599 7.263193 7.447193 8.433880 33 H 5.762199 7.236473 7.711212 7.402256 8.387143 34 H 5.410840 6.819442 7.056220 7.060786 7.951058 35 O 2.332397 2.823850 2.866407 4.276375 4.998671 36 H 3.169378 3.609938 3.418925 5.073372 5.717635 37 Cl 5.447002 6.095615 6.701147 5.130306 5.724153 38 H 2.187529 1.084975 1.766231 2.196643 2.709067 39 Br 3.389765 2.881523 3.821820 1.963896 2.471426 40 O 4.739427 5.782312 6.661078 5.384873 6.332955 41 C 5.032361 5.874250 6.876470 5.481048 6.399795 42 H 5.109694 5.694123 6.714428 5.069404 5.876721 43 H 6.067305 6.935678 7.945270 6.557401 7.460673 44 H 4.487339 5.365365 6.388458 5.228633 6.204791 45 H 5.466260 6.437839 7.281473 5.864773 6.734522 16 17 18 19 20 16 C 0.000000 17 H 1.093683 0.000000 18 C 1.514549 2.124597 0.000000 19 H 2.118038 2.271343 1.088714 0.000000 20 H 2.165739 2.632980 1.088150 1.757113 0.000000 21 C 2.541460 3.424384 1.539634 2.140352 2.157809 22 H 3.002093 3.996551 2.169465 3.014697 2.374854 23 O 1.429189 2.051546 2.349482 2.741706 3.295946 24 H 2.996461 3.764387 3.944876 4.626182 4.685766 25 H 3.044907 4.016044 3.137730 3.755963 3.947104 26 O 4.090862 4.374757 4.648616 4.605288 5.722491 27 C 5.770733 5.918240 6.701416 6.760248 7.716946 28 H 6.315177 6.489048 7.368129 7.538191 8.333773 29 H 6.461479 6.668995 7.218196 7.217251 8.270372 30 H 5.838197 5.783563 6.809760 6.737736 7.818434 31 C 5.812712 6.205438 5.813845 5.600620 6.866680 32 H 6.508091 6.869681 6.689263 6.523287 7.757551 33 H 6.345733 6.841001 6.129646 5.940630 7.124287 34 H 5.853103 6.078014 5.798682 5.389793 6.849512 35 O 4.524736 4.718710 5.858431 6.277663 6.629145 36 H 5.237051 5.281950 6.586741 6.901301 7.383154 37 Cl 4.065174 4.710499 2.703561 2.684368 3.021919 38 H 3.326590 3.734425 4.660666 5.433238 5.026666 39 Br 2.937806 3.838438 3.342056 4.416282 3.279796 40 O 4.774624 5.733715 4.207361 4.649455 4.833133 41 C 5.258156 6.314910 4.836159 5.513107 5.277083 42 H 4.985032 6.062113 4.466758 5.259654 4.699941 43 H 6.332795 7.382933 5.833535 6.458196 6.233393 44 H 5.174737 6.228081 5.069694 5.802162 5.594981 45 H 5.142812 6.057346 4.304343 4.638197 4.823045 21 22 23 24 25 21 C 0.000000 22 H 1.083853 0.000000 23 O 2.658684 3.251404 0.000000 24 H 3.728351 3.818496 2.063117 0.000000 25 H 2.208028 2.383123 2.194328 2.038778 0.000000 26 O 4.433469 5.171818 2.720560 3.208011 3.198719 27 C 6.599556 7.178995 4.443853 4.101584 4.973942 28 H 7.271267 7.737885 5.039216 4.313014 5.492952 29 H 6.940889 7.546641 5.075514 4.757508 5.287529 30 H 6.918586 7.595843 4.624331 4.670162 5.555853 31 C 5.130715 5.892081 4.567593 5.025368 4.142648 32 H 6.044646 6.750142 5.171474 5.342885 4.781454 33 H 5.225156 5.911912 5.181554 5.571370 4.363189 34 H 5.323017 6.214440 4.722094 5.559786 4.705044 35 O 6.059879 6.341117 3.608573 2.655121 4.507813 36 H 6.855297 7.210644 4.316285 3.576474 5.337995 37 Cl 1.797869 2.334892 4.204502 5.418796 3.647152 38 H 5.073551 4.991457 3.277058 2.402210 4.139142 39 Br 3.395644 2.792120 3.468397 3.152435 3.365609 40 O 2.714352 2.701122 4.148562 4.140623 2.177465 41 C 3.403562 2.921655 4.753441 4.216804 2.620429 42 H 3.130373 2.353480 4.777289 4.364747 2.880325 43 H 4.352950 3.865522 5.806704 5.211081 3.649059 44 H 3.793045 3.360995 4.507845 3.539824 2.367287 45 H 2.781214 2.791742 4.691295 4.964370 2.943419 26 27 28 29 30 26 O 0.000000 27 C 2.399235 0.000000 28 H 3.345338 1.085524 0.000000 29 H 2.629442 1.090497 1.757370 0.000000 30 H 2.692696 1.088526 1.769107 1.766193 0.000000 31 C 2.390817 3.927731 4.875298 3.417500 4.311500 32 H 2.654093 3.450238 4.323817 2.700101 3.904749 33 H 3.336496 4.901919 5.784998 4.330292 5.365224 34 H 2.634365 4.258934 5.298462 3.820743 4.374745 35 O 3.643443 2.932214 2.670310 3.944843 3.248769 36 H 3.961193 2.720143 2.294862 3.773860 2.842504 37 Cl 5.423868 7.767720 8.564102 7.929836 8.034733 38 H 5.087724 5.478515 5.421001 6.399657 5.771776 39 Br 5.876483 7.185597 7.408335 7.857734 7.599908 40 O 4.547495 6.465065 7.062430 6.456284 7.116915 41 C 5.449569 7.075464 7.491557 7.140733 7.831492 42 H 5.984320 7.680452 8.082342 7.866283 8.370460 43 H 6.262482 7.813704 8.210516 7.764719 8.621953 44 H 5.067406 6.401990 6.699977 6.510783 7.229261 45 H 5.175073 7.233442 7.896210 7.190703 7.818636 31 32 33 34 35 31 C 0.000000 32 H 1.088513 0.000000 33 H 1.085245 1.767821 0.000000 34 H 1.084990 1.761613 1.765025 0.000000 35 O 5.867728 5.783995 6.722317 6.248922 0.000000 36 H 6.151063 5.942132 7.078385 6.458251 0.959552 37 Cl 5.427069 6.471474 5.255675 5.459832 7.678299 38 H 7.226258 7.509526 7.871190 7.596780 2.835747 39 Br 7.399000 8.003326 7.700832 7.801870 5.263309 40 O 4.301136 5.072972 3.961645 4.942946 6.557060 41 C 5.466035 6.093671 5.157959 6.211874 6.744978 42 H 6.250829 6.945167 6.009385 6.898652 6.997162 43 H 5.949917 6.529048 5.471803 6.747054 7.662437 44 H 5.342730 5.816807 5.179549 6.177014 5.951683 45 H 4.698496 5.567693 4.229287 5.211729 7.394530 36 37 38 39 40 36 H 0.000000 37 Cl 8.413661 0.000000 38 H 3.646857 6.862481 0.000000 39 Br 6.186048 5.025506 2.933715 0.000000 40 O 7.343554 3.091048 6.217074 4.765597 0.000000 41 C 7.604694 4.041209 6.075999 4.390815 1.429736 42 H 7.904864 3.832112 5.876693 3.744806 2.087166 43 H 8.499854 4.687010 7.088476 5.373285 2.066793 44 H 6.808919 4.769097 5.442077 4.186794 2.031227 45 H 8.172632 2.580951 6.937587 5.231963 0.961428 41 42 43 44 45 41 C 0.000000 42 H 1.089372 0.000000 43 H 1.087993 1.781169 0.000000 44 H 1.084158 1.779807 1.771541 0.000000 45 H 1.970917 2.360878 2.326888 2.836932 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266932 1.285238 0.072039 2 6 0 -0.871918 2.089162 -0.433703 3 1 0 -0.923922 1.968878 -1.518141 4 1 0 -0.632295 3.139843 -0.270311 5 6 0 -2.231763 1.761819 0.188475 6 1 0 -2.096237 1.568366 1.256758 7 6 0 -3.105895 -0.520070 0.334090 8 1 0 -2.800495 -0.361813 1.374700 9 6 0 -2.320918 -1.728693 -0.204690 10 1 0 -2.538475 -1.845669 -1.272946 11 6 0 -0.815362 -1.565099 -0.036840 12 6 0 0.023392 -2.784234 -0.402662 13 1 0 -0.422097 -3.309775 -1.250523 14 6 0 1.339060 -2.168333 -0.855717 15 1 0 1.936296 -2.816085 -1.484357 16 6 0 0.840706 -0.941290 -1.602661 17 1 0 0.534837 -1.306800 -2.587032 18 6 0 1.671972 0.308487 -1.804930 19 1 0 1.266579 0.842104 -2.662955 20 1 0 2.709674 0.067479 -2.026653 21 6 0 1.620368 1.256924 -0.593205 22 1 0 2.362418 0.969446 0.142632 23 8 0 -0.331758 -0.521497 -0.901461 24 1 0 -0.606621 -1.273474 0.999968 25 1 0 0.133233 0.624253 0.911303 26 8 0 -2.763263 0.610611 -0.445872 27 6 0 -4.609342 -0.737234 0.283262 28 1 0 -4.910126 -1.552101 0.934325 29 1 0 -5.125952 0.162994 0.617756 30 1 0 -4.932224 -0.959158 -0.732310 31 6 0 -3.196738 2.917400 0.008914 32 1 0 -4.160052 2.679245 0.456316 33 1 0 -2.807615 3.817579 0.473693 34 1 0 -3.349947 3.107159 -1.048309 35 8 0 -2.645572 -2.902675 0.512065 36 1 0 -3.504196 -3.222114 0.226646 37 17 0 2.104825 2.895884 -1.151279 38 1 0 0.128071 -3.485458 0.418616 39 35 0 2.490847 -1.766784 0.683449 40 8 0 0.776242 2.579563 1.621696 41 6 0 1.450061 1.976397 2.729082 42 1 0 2.403940 1.548070 2.423495 43 1 0 1.612577 2.720004 3.506491 44 1 0 0.799637 1.196889 3.109494 45 1 0 1.312812 3.296714 1.272223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2784539 0.2291297 0.1557797 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.5226413287 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.4759057398 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.05D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000019 -0.001491 0.005788 Ang= 0.68 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23419308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 956 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1524 1213. Error on total polarization charges = 0.01595 SCF Done: E(RwB97XD) = -3883.72676289 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032348 -0.000126990 0.000001674 2 6 0.000420332 0.000088023 -0.000109834 3 1 -0.000009812 0.000013551 -0.000015566 4 1 0.000176313 -0.000113065 -0.000029670 5 6 0.000350268 -0.001452268 -0.000408851 6 1 0.000187169 -0.000280187 0.000216700 7 6 -0.000155920 0.000857814 -0.000082397 8 1 -0.000161942 -0.000182687 -0.000119101 9 6 -0.000073700 0.000269838 -0.000002708 10 1 0.000003188 0.000114584 0.000259674 11 6 -0.000324808 -0.000024672 0.000325745 12 6 -0.000216632 -0.000379292 -0.000033572 13 1 -0.000018897 0.000402328 0.000394069 14 6 -0.000102517 -0.000024722 0.000023849 15 1 0.000333631 -0.000134427 -0.000265404 16 6 0.000100914 -0.000013100 -0.000065764 17 1 -0.000020567 0.000026858 -0.000091024 18 6 0.000068498 -0.000148206 0.000030388 19 1 -0.000018708 0.000017562 0.000025398 20 1 -0.000096073 -0.000072044 0.000019796 21 6 -0.000104596 0.000024278 0.000298395 22 1 -0.000218317 -0.000028193 -0.000243544 23 8 -0.000148656 0.000124473 0.000126040 24 1 0.000033536 -0.000219733 -0.000470306 25 1 0.000103431 0.000220950 -0.000306763 26 8 0.000227903 0.000205930 0.000457654 27 6 0.000081071 0.002737029 0.000552252 28 1 -0.000290165 -0.002406094 0.001584829 29 1 0.001165182 -0.000166116 -0.000020248 30 1 0.000092221 -0.000353217 -0.001887988 31 6 -0.000134953 -0.002366269 0.001425359 32 1 0.000179274 -0.000286023 0.000542224 33 1 -0.000500366 0.002845398 0.001404945 34 1 -0.000571080 0.001133535 -0.003829057 35 8 -0.001923820 -0.002100825 -0.000666501 36 1 0.001876101 0.001744253 0.000983769 37 17 -0.000087518 -0.000120064 0.000111061 38 1 -0.000093862 0.000276559 -0.000447946 39 35 0.000167001 0.000042526 0.000283790 40 8 -0.000938257 -0.000632106 -0.000018374 41 6 0.000188642 0.000830933 0.000087442 42 1 0.000730087 -0.000105364 0.000083564 43 1 -0.000056944 0.000121046 -0.000065257 44 1 -0.000459085 -0.001479242 0.000599993 45 1 0.000210085 0.001117440 -0.000658738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829057 RMS 0.000794997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 25 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00180 0.00086 0.00104 0.00180 Eigenvalues --- 0.00222 0.00243 0.00299 0.00304 0.00345 Eigenvalues --- 0.00395 0.00470 0.00508 0.00526 0.00658 Eigenvalues --- 0.00745 0.00782 0.00926 0.01070 0.01236 Eigenvalues --- 0.01308 0.01530 0.01743 0.01853 0.02145 Eigenvalues --- 0.02344 0.02502 0.02564 0.02639 0.03119 Eigenvalues --- 0.03192 0.03268 0.03988 0.04063 0.04222 Eigenvalues --- 0.04587 0.04885 0.04908 0.05008 0.05119 Eigenvalues --- 0.05357 0.05558 0.05622 0.05752 0.05907 Eigenvalues --- 0.06118 0.06161 0.06310 0.06417 0.06491 Eigenvalues --- 0.06817 0.07057 0.07378 0.07937 0.08256 Eigenvalues --- 0.09092 0.09290 0.09595 0.09892 0.10088 Eigenvalues --- 0.10529 0.10800 0.11251 0.11353 0.11774 Eigenvalues --- 0.12769 0.13082 0.13422 0.13458 0.14083 Eigenvalues --- 0.14824 0.14915 0.15838 0.16238 0.17492 Eigenvalues --- 0.18140 0.18525 0.19138 0.19182 0.19578 Eigenvalues --- 0.20959 0.23657 0.24134 0.25404 0.27663 Eigenvalues --- 0.29750 0.30923 0.32362 0.34552 0.35700 Eigenvalues --- 0.38169 0.40598 0.44423 0.49068 0.49780 Eigenvalues --- 0.51497 0.53023 0.57164 0.58528 0.61174 Eigenvalues --- 0.63544 0.65929 0.67473 0.68418 0.72845 Eigenvalues --- 0.73209 0.73535 0.75691 0.76670 0.78864 Eigenvalues --- 0.80997 0.81084 0.81979 0.83541 0.84039 Eigenvalues --- 0.84218 0.84887 0.85367 0.86293 0.87347 Eigenvalues --- 0.87862 0.89067 0.91082 0.92027 0.93027 Eigenvalues --- 0.95588 0.98906 1.18121 1.20239 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54384 0.45264 -0.26651 -0.21464 -0.21101 Z43 Z45 X4 Z23 Z3 1 -0.19600 -0.16155 -0.15012 -0.13655 0.13137 RFO step: Lambda0=4.806494971D-07 Lambda=-1.97733321D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 TrRot= -0.001700 0.000448 0.001213 -0.820036 -0.000833 0.820294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.46693 0.00003 0.00000 0.00414 0.00170 -0.46522 Y1 2.53355 -0.00013 0.00000 0.00219 0.00261 2.53616 Z1 0.14826 0.00000 0.00000 0.00026 -0.00033 0.14792 X2 -2.92081 0.00042 0.00000 0.00164 -0.00032 -2.92113 Y2 3.22720 0.00009 0.00000 -0.00424 -0.00516 3.22204 Z2 -1.01374 -0.00011 0.00000 0.00382 0.00141 -1.01233 X3 -2.77239 -0.00001 0.00000 0.00073 0.00000 -2.77239 Y3 2.96250 0.00001 0.00000 0.00417 0.00204 2.96454 Z3 -3.05551 -0.00002 0.00000 0.00337 0.00120 -3.05431 X4 -3.18870 0.00018 0.00000 -0.00577 -0.00840 -3.19710 Y4 5.25142 -0.00011 0.00000 -0.00602 -0.00684 5.24458 Z4 -0.74290 -0.00003 0.00000 0.01098 0.00718 -0.73572 X5 -5.21801 0.00035 0.00000 0.00931 0.00716 -5.21086 Y5 1.78613 -0.00145 0.00000 -0.01559 -0.01649 1.76964 Z5 -0.00638 -0.00041 0.00000 0.00492 0.00209 -0.00430 X6 -5.01642 0.00019 0.00000 0.02895 0.02571 -4.99072 Y6 1.54602 -0.00028 0.00000 -0.03575 -0.03535 1.51067 Z6 2.03722 0.00022 0.00000 0.00178 -0.00076 2.03646 X7 -5.33914 -0.00016 0.00000 -0.01054 -0.01166 -5.35081 Y7 -2.82805 0.00086 0.00000 -0.01059 -0.01135 -2.83940 Z7 0.29962 -0.00008 0.00000 -0.02111 -0.02121 0.27841 X8 -5.05578 -0.00016 0.00000 -0.03316 -0.03554 -5.09132 Y8 -2.33460 -0.00018 0.00000 -0.02073 -0.02020 -2.35480 Z8 2.29103 -0.00012 0.00000 -0.01808 -0.01833 2.27270 X9 -3.09729 -0.00007 0.00000 -0.00177 -0.00201 -3.09929 Y9 -4.48444 0.00027 0.00000 -0.00564 -0.00631 -4.49075 Z9 -0.52744 0.00000 0.00000 -0.00536 -0.00317 -0.53062 X10 -3.24696 0.00000 0.00000 0.00991 0.01092 -3.23604 Y10 -4.84879 0.00011 0.00000 -0.00683 -0.00878 -4.85757 Z10 -2.56163 0.00026 0.00000 -0.00512 -0.00278 -2.56442 X11 -0.55720 -0.00032 0.00000 -0.00876 -0.00962 -0.56683 Y11 -3.22866 -0.00002 0.00000 0.00161 0.00190 -3.22676 Z11 -0.01588 0.00033 0.00000 0.00679 0.00965 -0.00623 X12 1.76051 -0.00022 0.00000 -0.00467 -0.00484 1.75567 Y12 -4.86658 -0.00038 0.00000 0.00379 0.00439 -4.86219 Z12 -0.50910 -0.00003 0.00000 0.02327 0.02845 -0.48065 X13 1.43310 -0.00002 0.00000 0.00107 0.00213 1.43523 Y13 -6.09958 0.00040 0.00000 -0.00203 -0.00249 -6.10207 Z13 -2.13226 0.00039 0.00000 0.02887 0.03462 -2.09764 X14 3.77031 -0.00010 0.00000 -0.00378 -0.00404 3.76627 Y14 -2.93786 -0.00002 0.00000 0.00224 0.00293 -2.93494 Z14 -1.22311 0.00002 0.00000 0.02136 0.02650 -1.19660 X15 5.33628 0.00033 0.00000 0.00064 0.00118 5.33746 Y15 -3.71828 -0.00013 0.00000 -0.00115 -0.00070 -3.71898 Z15 -2.28238 -0.00027 0.00000 0.02980 0.03631 -2.24607 X16 2.21958 0.00010 0.00000 -0.00072 -0.00057 2.21901 Y16 -1.08636 -0.00001 0.00000 -0.00589 -0.00656 -1.09293 Z16 -2.77977 -0.00007 0.00000 0.00938 0.01252 -2.76724 X17 2.05864 -0.00002 0.00000 0.00454 0.00598 2.06463 Y17 -1.94777 0.00003 0.00000 -0.01391 -0.01576 -1.96352 Z17 -4.65155 -0.00009 0.00000 0.01293 0.01652 -4.63504 X18 2.92950 0.00007 0.00000 -0.00333 -0.00367 2.92583 Y18 1.66409 -0.00015 0.00000 -0.00709 -0.00780 1.65629 Z18 -3.12984 0.00003 0.00000 -0.00179 0.00008 -3.12976 X19 2.00130 -0.00002 0.00000 -0.00774 -0.00729 1.99402 Y19 2.34006 0.00002 0.00000 -0.01551 -0.01750 2.32256 Z19 -4.83697 0.00003 0.00000 -0.00245 -0.00152 -4.83849 X20 4.95625 -0.00010 0.00000 -0.00418 -0.00444 4.95182 Y20 1.89506 -0.00007 0.00000 -0.00656 -0.00690 1.88816 Z20 -3.38931 0.00002 0.00000 -0.00699 -0.00411 -3.39342 X21 2.05156 -0.00010 0.00000 -0.00150 -0.00353 2.04802 Y21 3.33735 0.00002 0.00000 0.00259 0.00300 3.34035 Z21 -0.91749 0.00030 0.00000 -0.00839 -0.00805 -0.92553 X22 3.43868 -0.00022 0.00000 0.00231 -0.00058 3.43811 Y22 3.31225 -0.00003 0.00000 0.01372 0.01541 3.32766 Z22 0.58927 -0.00024 0.00000 -0.01320 -0.01206 0.57721 X23 -0.23237 -0.00015 0.00000 -0.00331 -0.00380 -0.23617 Y23 -1.07776 0.00012 0.00000 -0.00277 -0.00339 -1.08115 Z23 -1.64749 0.00013 0.00000 0.00296 0.00469 -1.64280 X24 -0.52944 0.00003 0.00000 -0.02107 -0.02322 -0.55266 Y24 -2.55988 -0.00022 0.00000 0.00673 0.00823 -2.55165 Z24 1.94627 -0.00047 0.00000 0.00403 0.00649 1.95276 X25 -0.41077 0.00010 0.00000 0.01227 0.00925 -0.40153 Y25 1.28626 0.00022 0.00000 0.00223 0.00365 1.28990 Z25 1.75464 -0.00031 0.00000 -0.00114 -0.00094 1.75370 X26 -5.33245 0.00023 0.00000 0.00079 -0.00006 -5.33251 Y26 -0.61101 0.00021 0.00000 -0.00527 -0.00693 -0.61794 Z26 -1.19762 0.00046 0.00000 -0.01015 -0.01159 -1.20921 X27 -7.85914 0.00008 0.00000 -0.00786 -0.00846 -7.86760 Y27 -4.17585 0.00274 0.00000 -0.00646 -0.00807 -4.18392 Z27 0.01232 0.00055 0.00000 -0.06302 -0.06373 -0.05141 X28 -7.97292 -0.00029 0.00000 -0.03432 -0.03517 -8.00808 Y28 -5.80662 -0.00241 0.00000 -0.05107 -0.05198 -5.85859 Z28 1.25154 0.00158 0.00000 -0.09863 -0.09840 1.15314 X29 -9.39815 0.00117 0.00000 0.00000 -0.00121 -9.39936 Y29 -2.89969 -0.00017 0.00000 -0.01070 -0.01239 -2.91208 Z29 0.51183 -0.00002 0.00000 -0.04767 -0.05003 0.46181 X30 -8.13681 0.00009 0.00000 0.01131 0.01199 -8.12483 Y30 -4.79329 -0.00035 0.00000 0.04147 0.03859 -4.75469 Z30 -1.93009 -0.00189 0.00000 -0.09208 -0.09259 -2.02268 X31 -7.63656 -0.00013 0.00000 -0.00097 -0.00322 -7.63978 Y31 3.22154 -0.00237 0.00000 -0.00233 -0.00416 3.21738 Z31 -0.55352 0.00143 0.00000 0.05209 0.04700 -0.50652 X32 -9.26092 0.00018 0.00000 0.01256 0.01017 -9.25075 Y32 2.18965 -0.00029 0.00000 -0.01990 -0.02170 2.16796 Z32 0.17304 0.00054 0.00000 0.06004 0.05467 0.22771 X33 -7.58930 -0.00050 0.00000 0.00207 -0.00117 -7.59047 Y33 5.07854 0.00285 0.00000 -0.01331 -0.01456 5.06398 Z33 0.31549 0.00140 0.00000 0.10091 0.09472 0.41021 X34 -7.86883 -0.00057 0.00000 -0.03789 -0.03905 -7.90788 Y34 3.44396 0.00113 0.00000 0.05301 0.04988 3.49384 Z34 -2.57847 -0.00383 0.00000 0.04667 0.04126 -2.53722 X35 -3.03500 -0.00192 0.00000 0.00200 0.00157 -3.03344 Y35 -6.76802 -0.00210 0.00000 -0.00597 -0.00578 -6.77380 Z35 0.85608 -0.00067 0.00000 -0.00676 -0.00315 0.85293 X36 -4.31113 0.00188 0.00000 -0.01495 -0.01476 -4.32589 Y36 -7.88941 0.00174 0.00000 0.01391 0.01339 -7.87602 Z36 0.22204 0.00098 0.00000 0.02758 0.03114 0.25318 X37 1.95296 -0.00009 0.00000 -0.01380 -0.01603 1.93693 Y37 6.55250 -0.00012 0.00000 -0.00399 -0.00429 6.54821 Z37 -2.01110 0.00011 0.00000 -0.02190 -0.02357 -2.03467 X38 2.26764 -0.00009 0.00000 -0.00879 -0.00958 2.25806 Y38 -6.03338 0.00028 0.00000 0.01145 0.01317 -6.02021 Z38 1.09874 -0.00045 0.00000 0.02833 0.03450 1.13323 X39 5.32425 0.00017 0.00000 -0.01421 -0.01658 5.30767 Y39 -1.46280 0.00004 0.00000 0.01611 0.01904 -1.44375 Z39 1.80718 0.00028 0.00000 0.02071 0.02582 1.83300 X40 -0.62138 -0.00094 0.00000 0.00418 -0.00059 -0.62197 Y40 5.18584 -0.00063 0.00000 -0.00223 -0.00009 5.18575 Z40 3.05102 -0.00002 0.00000 -0.00155 -0.00385 3.04717 X41 0.78924 0.00019 0.00000 0.04964 0.04377 0.83301 Y41 4.56176 0.00083 0.00000 0.02101 0.02487 4.58663 Z41 5.26923 0.00009 0.00000 -0.01559 -0.01669 5.25253 X42 2.79915 0.00073 0.00000 0.05098 0.04540 2.84456 Y42 4.40470 -0.00011 0.00000 0.05030 0.05441 4.45911 Z42 4.85274 0.00008 0.00000 -0.04301 -0.04290 4.80985 X43 0.48692 -0.00006 0.00000 0.04914 0.04208 0.52901 Y43 6.00058 0.00012 0.00000 0.02145 0.02611 6.02669 Z43 6.70644 -0.00007 0.00000 -0.01612 -0.01827 6.68817 X44 0.07400 -0.00046 0.00000 0.08475 0.07895 0.15295 Y44 2.76605 -0.00148 0.00000 0.00666 0.01078 2.77683 Z44 5.94840 0.00060 0.00000 0.00428 0.00389 5.95229 X45 -0.07306 0.00021 0.00000 -0.02374 -0.02856 -0.10162 Y45 6.79840 0.00112 0.00000 0.00525 0.00714 6.80554 Z45 2.41866 -0.00066 0.00000 -0.01969 -0.02268 2.39598 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.098401 0.001800 NO RMS Displacement 0.025685 0.001200 NO Predicted change in Energy=-3.515140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246185 1.342076 0.078277 2 6 0 -1.545797 1.705028 -0.535701 3 1 0 -1.467084 1.568766 -1.616271 4 1 0 -1.691835 2.775311 -0.389328 5 6 0 -2.757467 0.936456 -0.002273 6 1 0 -2.640973 0.799412 1.077650 7 6 0 -2.831525 -1.502547 0.147326 8 1 0 -2.694210 -1.246109 1.202662 9 6 0 -1.640076 -2.376404 -0.280791 10 1 0 -1.712438 -2.570517 -1.357031 11 6 0 -0.299951 -1.707528 -0.003297 12 6 0 0.929059 -2.572959 -0.254351 13 1 0 0.759490 -3.229076 -1.110023 14 6 0 1.993024 -1.553101 -0.633216 15 1 0 2.824462 -1.968001 -1.188569 16 6 0 1.174252 -0.578351 -1.464363 17 1 0 1.092553 -1.039053 -2.452756 18 6 0 1.548282 0.876471 -1.656198 19 1 0 1.055188 1.229047 -2.560417 20 1 0 2.620389 0.999169 -1.795723 21 6 0 1.083768 1.767639 -0.489771 22 1 0 1.819369 1.760922 0.305448 23 8 0 -0.124975 -0.572118 -0.869332 24 1 0 -0.292457 -1.350273 1.033356 25 1 0 -0.212478 0.682588 0.928019 26 8 0 -2.821843 -0.327002 -0.639888 27 6 0 -4.163353 -2.214033 -0.027203 28 1 0 -4.237696 -3.100235 0.610216 29 1 0 -4.973929 -1.541006 0.244379 30 1 0 -4.299473 -2.516075 -1.070356 31 6 0 -4.042797 1.702562 -0.268038 32 1 0 -4.895286 1.147234 0.120500 33 1 0 -4.016704 2.679741 0.217073 34 1 0 -4.184670 1.848860 -1.342637 35 8 0 -1.605225 -3.584541 0.451353 36 1 0 -2.289160 -4.167810 0.133977 37 17 0 1.024980 3.465164 -1.076699 38 1 0 1.194913 -3.185758 0.599682 39 35 0 2.808700 -0.764002 0.969983 40 8 0 -0.329134 2.744182 1.612492 41 6 0 0.440811 2.427142 2.779521 42 1 0 1.505274 2.359657 2.545262 43 1 0 0.279938 3.189185 3.539228 44 1 0 0.080937 1.469433 3.149819 45 1 0 -0.053774 3.601336 1.267897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482462 0.000000 3 H 2.100828 1.091969 0.000000 4 H 2.088713 1.090072 1.735412 0.000000 5 C 2.545104 1.530815 2.160994 2.160271 0.000000 6 H 2.651082 2.149989 3.037619 2.637624 1.094799 7 C 3.844559 3.522522 3.795384 4.459480 2.444708 8 H 3.735742 3.612474 4.168422 4.439708 2.493884 9 C 3.987349 4.090471 4.168668 5.153118 3.507303 10 H 4.417962 4.356907 4.154644 5.432748 3.902090 11 C 3.051169 3.671665 3.833795 4.709799 3.609714 12 C 4.101139 4.950277 4.974959 5.957457 5.096078 13 H 4.828962 5.476274 5.313493 6.525417 5.563071 14 C 3.728583 4.811254 4.762856 5.689712 5.400291 15 H 4.689390 5.746002 5.577546 6.598085 6.403210 16 C 2.843488 3.670817 3.407322 4.540617 4.459906 17 H 3.723993 4.262156 3.748622 5.153632 4.972943 18 C 2.538761 3.393427 3.094075 3.963448 4.612867 19 H 2.944327 3.330339 2.714531 3.827623 4.600658 20 H 3.441905 4.409421 4.130869 4.871130 5.669368 21 C 1.507500 2.630711 2.795603 2.954566 3.960253 22 H 2.119800 3.469149 3.811916 3.720249 4.660672 23 O 2.139344 2.704707 2.634873 3.727028 3.155567 24 H 2.857107 3.656182 4.113522 4.582874 3.518229 25 H 1.076161 2.228362 2.971996 2.881560 2.721555 26 O 3.152078 2.401728 2.526387 3.311200 1.416694 27 C 5.291620 4.740170 4.909640 5.579703 3.450031 28 H 5.995769 5.625833 5.867972 6.480936 4.342935 29 H 5.539974 4.785118 5.042882 5.459333 3.333370 30 H 5.712603 5.068165 5.000637 5.938210 3.929192 31 C 3.829379 2.511306 2.910314 2.586991 1.519744 32 H 4.653373 3.458440 3.866086 3.629415 2.151689 33 H 4.003177 2.760818 3.331062 2.404552 2.161674 34 H 4.217522 2.763238 2.745651 2.825126 2.160085 35 O 5.124230 5.381204 5.554343 6.415759 4.687521 36 H 5.876708 5.957457 6.053716 6.988389 5.127514 37 Cl 2.730813 3.162223 3.177712 2.886081 4.675005 38 H 4.780157 5.720172 5.882361 6.696700 5.742499 39 Br 3.816153 5.227316 5.514784 5.884664 5.900767 40 O 2.080047 2.678589 3.619591 2.421818 3.431056 41 C 2.990994 3.931762 4.868250 3.835492 4.493273 42 H 3.192036 4.385191 5.174822 4.359597 5.165888 43 H 3.958130 4.705429 5.679525 4.415057 5.181008 44 H 3.091536 4.035446 5.012170 4.168164 4.275078 45 H 2.560561 3.012487 3.800949 2.472236 4.003108 6 7 8 9 10 6 H 0.000000 7 C 2.490147 0.000000 8 H 2.050029 1.094692 0.000000 9 C 3.596243 1.538330 2.142288 0.000000 10 H 4.259844 2.157777 3.044661 1.095996 0.000000 11 C 3.596329 2.544321 2.720243 1.523264 2.138332 12 C 5.088442 3.930536 4.124499 2.576778 2.862414 13 H 5.707695 4.178183 4.605292 2.678170 2.570047 14 C 5.471317 4.887542 5.043297 3.741850 3.910178 15 H 6.531868 5.830218 6.057627 4.574161 4.579833 16 C 4.787066 4.415645 4.745937 3.543201 3.509020 17 H 5.457375 4.730079 5.267308 3.738075 3.378457 18 C 5.002971 5.300484 5.538697 4.758000 4.754316 19 H 5.204011 5.468091 5.860474 5.045832 4.852276 20 H 5.998175 6.305346 6.502041 5.642789 5.631030 21 C 4.155474 5.140965 5.120558 4.963475 5.233593 22 H 4.627683 5.683841 5.497237 5.424841 5.830854 23 O 3.464402 3.037220 3.368737 2.428448 2.598362 24 H 3.184123 2.693530 2.409965 2.143829 3.036328 25 H 2.435903 3.499100 3.155042 3.585623 4.249003 26 O 2.061907 1.414817 2.063017 2.392817 2.603542 27 C 3.552350 1.520013 2.146585 2.541180 2.811139 28 H 4.239725 2.178116 2.484175 2.839974 3.244624 29 H 3.408017 2.144946 2.490460 3.476818 3.776470 30 H 4.284508 2.159829 3.058806 2.777645 2.603439 31 C 2.142817 3.451439 3.560380 4.734046 4.987552 32 H 2.473670 3.358745 3.426938 4.813881 5.112268 33 H 2.483720 4.347534 4.258248 5.608996 5.945810 34 H 3.056490 3.909338 4.275378 5.045328 5.063895 35 O 4.547974 2.435352 2.686749 1.413098 2.076052 36 H 5.068292 2.719920 3.137274 1.949995 2.259881 37 Cl 5.018632 6.406952 6.420589 6.469924 6.633362 38 H 5.551941 4.387485 4.387607 3.076922 3.558080 39 Br 5.670519 5.747552 5.528886 4.894475 5.396219 40 O 3.068026 5.142313 4.656604 5.614578 6.243205 41 C 3.878564 5.751442 5.080119 6.063798 6.835505 42 H 4.666863 6.282877 5.695594 6.349022 7.063156 43 H 4.505785 6.572560 5.828973 7.018175 7.817741 44 H 3.485916 5.131283 4.343619 5.433363 6.312613 45 H 3.818451 5.917872 5.520315 6.375591 6.908920 11 12 13 14 15 11 C 0.000000 12 C 1.523963 0.000000 13 H 2.159252 1.091521 0.000000 14 C 2.382935 1.521733 2.134911 0.000000 15 H 3.351816 2.198020 2.420866 1.082519 0.000000 16 C 2.362843 2.345785 2.706276 1.520306 2.174944 17 H 2.895821 2.685626 2.590380 2.094235 2.336798 18 C 3.581214 3.774543 4.216161 2.673407 3.152511 19 H 4.122953 4.448495 4.697441 3.511978 3.903001 20 H 4.366621 4.242231 4.670245 2.873863 3.035519 21 C 3.772017 4.349729 5.045496 3.445959 4.180112 22 H 4.076394 4.459659 5.294052 3.448768 4.140914 23 O 1.438677 2.343620 2.810630 2.346060 3.278655 24 H 1.096511 2.155284 3.038185 2.835846 3.877334 25 H 2.566643 3.646875 4.516576 3.507136 4.552864 26 O 2.944663 4.388875 4.633466 4.968532 5.905479 27 C 3.896536 5.110096 5.141711 6.221338 7.087937 28 H 4.221595 5.265059 5.286557 6.539236 7.375069 29 H 4.683496 6.013228 6.128301 7.022018 7.940438 30 H 4.217646 5.292130 5.109114 6.380746 7.145964 31 C 5.070276 6.557409 6.934836 6.867593 7.840896 32 H 5.411293 6.921224 7.255533 7.436982 8.426912 33 H 5.754211 7.230053 7.712804 7.399782 8.389212 34 H 5.434406 6.847414 7.091140 7.088055 7.982487 35 O 2.331014 2.818495 2.855894 4.272053 4.992462 36 H 3.166826 3.612656 3.423891 5.075666 5.721662 37 Cl 5.446502 6.094620 6.699586 5.129988 5.724502 38 H 2.187090 1.084239 1.764812 2.196039 2.708543 39 Br 3.391346 2.881731 3.821293 1.964244 2.471681 40 O 4.735963 5.774092 6.654097 5.376082 6.324221 41 C 5.038680 5.868882 6.871893 5.467949 6.383166 42 H 5.127961 5.700927 6.719468 5.064613 5.866035 43 H 6.071536 6.929279 7.939747 6.544710 7.444677 44 H 4.492249 5.352441 6.378298 5.206068 6.177741 45 H 5.464483 6.434681 7.278079 5.862750 6.733200 16 17 18 19 20 16 C 0.000000 17 H 1.093546 0.000000 18 C 1.514333 2.124011 0.000000 19 H 2.117121 2.270961 1.088607 0.000000 20 H 2.165567 2.630651 1.088088 1.757116 0.000000 21 C 2.541984 3.425041 1.539645 2.139737 2.158069 22 H 3.003433 3.996976 2.168824 3.013312 2.374199 23 O 1.429017 2.051252 2.348905 2.738019 3.296083 24 H 2.997615 3.764052 3.947202 4.624311 4.691293 25 H 3.039158 4.012082 3.133057 3.751638 3.942605 26 O 4.087996 4.372185 4.645345 4.597944 5.719491 27 C 5.764625 5.906643 6.695342 6.745750 7.711775 28 H 6.320835 6.483967 7.377558 7.537255 8.344278 29 H 6.453420 6.657980 7.210799 7.203494 8.263665 30 H 5.819938 5.759043 6.785928 6.702135 7.795357 31 C 5.818192 6.217818 5.819758 5.609694 6.872163 32 H 6.506052 6.874279 6.689509 6.527032 7.757525 33 H 6.355188 6.860170 6.142475 5.961800 7.136293 34 H 5.884235 6.117311 5.823281 5.415097 6.872852 35 O 4.520248 4.710772 5.855511 6.270502 6.626882 36 H 5.237760 5.283588 6.586005 6.897137 7.384110 37 Cl 4.064798 4.710209 2.703886 2.683757 3.023815 38 H 3.325549 3.733122 4.659996 5.431046 5.028276 39 Br 2.938014 3.838744 3.343146 4.417100 3.285325 40 O 4.771418 5.732390 4.206824 4.650285 4.833289 41 C 5.251807 6.309992 4.827699 5.507071 5.265218 42 H 4.981823 6.058198 4.455778 5.248697 4.683862 43 H 6.326930 7.378496 5.826645 6.453590 6.223791 44 H 5.165213 6.221312 5.059891 5.797736 5.579278 45 H 5.142283 6.057271 4.306020 4.638269 4.827855 21 22 23 24 25 21 C 0.000000 22 H 1.083295 0.000000 23 O 2.660749 3.256326 0.000000 24 H 3.732999 3.830039 2.062474 0.000000 25 H 2.206290 2.383024 2.193722 2.037159 0.000000 26 O 4.434394 5.176286 2.717687 3.200723 3.207241 27 C 6.603026 7.190541 4.439996 4.105448 4.991220 28 H 7.295487 7.772500 5.049249 4.336626 5.532913 29 H 6.941310 7.553499 5.068673 4.751320 5.299353 30 H 6.904097 7.591164 4.609318 4.673422 5.561338 31 C 5.131770 5.890439 4.570017 5.007842 4.140319 32 H 6.042053 6.745176 5.166411 5.315720 4.774586 33 H 5.229376 5.908619 5.186561 5.547734 4.355020 34 H 5.337641 6.226749 4.750398 5.570379 4.721692 35 O 6.063186 6.350048 3.606944 2.655945 4.513906 36 H 6.855308 7.215212 4.315012 3.568504 5.335679 37 Cl 1.797091 2.333629 4.202980 5.420001 3.645947 38 H 5.073007 4.994614 3.275854 2.401946 4.129486 39 Br 3.393446 2.792065 3.467903 3.156724 3.349911 40 O 2.714670 2.700227 4.147164 4.135373 2.175380 41 C 3.396558 2.909520 4.757079 4.225593 2.626464 42 H 3.120830 2.339638 4.786697 4.391046 2.894600 43 H 4.347386 3.855789 5.809195 5.216676 3.652932 44 H 3.786979 3.346274 4.512638 3.545361 2.375207 45 H 2.783136 2.796801 4.689407 4.962904 2.942753 26 27 28 29 30 26 O 0.000000 27 C 2.394977 0.000000 28 H 3.355327 1.094159 0.000000 29 H 2.624349 1.088005 1.762688 0.000000 30 H 2.675955 1.094498 1.780276 1.770361 0.000000 31 C 2.397526 3.925844 4.886325 3.413255 4.301918 32 H 2.655320 3.443204 4.325880 2.692242 3.897815 33 H 3.347026 4.902061 5.797545 4.328017 5.360405 34 H 2.661866 4.270588 5.320713 3.825277 4.374926 35 O 3.644520 2.941313 2.681360 3.945508 3.273559 36 H 3.954039 2.712162 2.272292 3.757695 2.867055 37 Cl 5.419352 7.763602 8.581719 7.924260 8.007813 38 H 5.083635 5.481628 5.433292 6.394220 5.781503 39 Br 5.872450 7.190722 7.432302 7.854906 7.599925 40 O 4.551811 6.478713 7.102015 6.465964 7.115586 41 C 5.470153 7.114529 7.559511 7.175831 7.856668 42 H 6.007268 7.724607 8.156992 7.905018 8.398842 43 H 6.280894 7.852199 8.279186 7.799606 8.646922 44 H 5.100509 6.455648 6.781006 6.561707 7.272011 45 H 5.170463 7.237709 7.927723 7.190215 7.804877 31 32 33 34 35 31 C 0.000000 32 H 1.089077 0.000000 33 H 1.091280 1.769127 0.000000 34 H 1.093752 1.771446 1.775182 0.000000 35 O 5.866237 5.772665 6.716499 6.276447 0.000000 36 H 6.139880 5.919609 7.062597 6.478709 0.953256 37 Cl 5.426146 6.469593 5.263964 5.461100 7.677973 38 H 7.216801 7.489656 7.855662 7.619704 2.832279 39 Br 7.386450 7.982846 7.681952 7.815528 5.263759 40 O 4.290997 5.062215 3.943288 4.939590 6.559679 41 C 5.469494 6.097744 5.147755 6.222674 6.763650 42 H 6.255199 6.951015 6.001263 6.910292 7.028027 43 H 5.949063 6.529946 5.455032 6.749948 7.679335 44 H 5.361089 5.834671 5.182326 6.206571 5.972229 45 H 4.677258 5.547916 4.202188 5.191373 7.396660 36 37 38 39 40 36 H 0.000000 37 Cl 8.409017 0.000000 38 H 3.649667 6.861042 0.000000 39 Br 6.186517 5.025576 2.933656 0.000000 40 O 7.335076 3.095996 6.205859 4.750386 0.000000 41 C 7.612164 4.035985 6.068361 4.366317 1.433627 42 H 7.925898 3.817255 5.885001 3.733319 2.093555 43 H 8.504197 4.683806 7.079407 5.350079 2.069132 44 H 6.818444 4.768398 5.423555 4.144949 2.038754 45 H 8.163477 2.584451 6.933280 5.228641 0.963993 41 42 43 44 45 41 C 0.000000 42 H 1.092022 0.000000 43 H 1.088000 1.782563 0.000000 44 H 1.088042 1.785139 1.774482 0.000000 45 H 1.976956 2.367289 2.332419 2.846891 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282362 1.281900 0.071838 2 6 0 -0.852951 2.094020 -0.427382 3 1 0 -0.908401 1.979877 -1.511952 4 1 0 -0.606910 3.142595 -0.259418 5 6 0 -2.212007 1.771325 0.198899 6 1 0 -2.068991 1.561815 1.263905 7 6 0 -3.116466 -0.496031 0.331758 8 1 0 -2.819275 -0.342796 1.374134 9 6 0 -2.338415 -1.710582 -0.202995 10 1 0 -2.554838 -1.826998 -1.271084 11 6 0 -0.832548 -1.556342 -0.032970 12 6 0 -0.003068 -2.782644 -0.394373 13 1 0 -0.454030 -3.307100 -1.238764 14 6 0 1.316825 -2.179152 -0.851920 15 1 0 1.908022 -2.834237 -1.478976 16 6 0 0.826912 -0.951056 -1.602316 17 1 0 0.515876 -1.317570 -2.584542 18 6 0 1.666988 0.291406 -1.811521 19 1 0 1.260035 0.826388 -2.667820 20 1 0 2.701202 0.041703 -2.039520 21 6 0 1.630312 1.243408 -0.602036 22 1 0 2.375754 0.953185 0.128453 23 8 0 -0.340404 -0.519255 -0.900169 24 1 0 -0.623131 -1.263050 1.002627 25 1 0 0.149244 0.619715 0.909640 26 8 0 -2.758943 0.632769 -0.442642 27 6 0 -4.621578 -0.696982 0.263241 28 1 0 -4.950448 -1.526465 0.896476 29 1 0 -5.125144 0.203687 0.608162 30 1 0 -4.932559 -0.893856 -0.767515 31 6 0 -3.167700 2.943438 0.049153 32 1 0 -4.127945 2.702220 0.502838 33 1 0 -2.767448 3.832497 0.539320 34 1 0 -3.330824 3.170185 -1.008330 35 8 0 -2.669788 -2.883237 0.512489 36 1 0 -3.535566 -3.182174 0.248366 37 17 0 2.120154 2.877783 -1.166312 38 1 0 0.097350 -3.481332 0.428625 39 35 0 2.474454 -1.781222 0.684244 40 8 0 0.807525 2.567466 1.620423 41 6 0 1.505485 1.960330 2.715651 42 1 0 2.459378 1.538492 2.392151 43 1 0 1.677064 2.701798 3.493166 44 1 0 0.864684 1.172428 3.106061 45 1 0 1.336368 3.289269 1.261803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2788043 0.2291120 0.1558891 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2535.0267346964 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.9799643229 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.07D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000035 -0.001324 0.004344 Ang= -0.52 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23251968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1516 1208. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1924 302. Error on total polarization charges = 0.01597 SCF Done: E(RwB97XD) = -3883.72680211 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171010 0.000034187 0.000189958 2 6 0.000063349 0.000128959 -0.000031785 3 1 -0.000025146 -0.000042758 -0.000200168 4 1 0.000074583 -0.000190418 -0.000094687 5 6 -0.000618442 0.000262757 0.000001896 6 1 -0.000139797 0.000008104 -0.000157347 7 6 -0.000180377 -0.000669619 -0.000280525 8 1 -0.000072972 -0.000032256 0.000637718 9 6 0.000107805 0.000236944 0.000034792 10 1 0.000029526 0.000067761 -0.000140669 11 6 -0.000180914 0.000040204 0.000096663 12 6 -0.000010762 0.000031135 -0.000050492 13 1 0.000005222 0.000001484 -0.000105480 14 6 -0.000013161 -0.000102251 0.000082039 15 1 0.000228519 -0.000090806 -0.000208760 16 6 0.000023919 -0.000000768 -0.000012843 17 1 0.000030224 -0.000032945 -0.000193726 18 6 0.000094677 -0.000097339 -0.000027703 19 1 -0.000001523 0.000037928 -0.000080720 20 1 -0.000067965 -0.000055797 0.000024743 21 6 -0.000096769 -0.000062671 0.000094576 22 1 -0.000003160 -0.000054675 0.000000301 23 8 -0.000142762 0.000030842 0.000015384 24 1 0.000013195 -0.000140703 -0.000145204 25 1 0.000031726 0.000029905 -0.000092281 26 8 0.000004326 0.000767044 -0.000077798 27 6 0.000351741 -0.002799641 -0.000646816 28 1 0.000573447 0.002342698 -0.001491502 29 1 -0.000469248 0.000341859 0.000200775 30 1 0.000226163 0.000545279 0.001904470 31 6 -0.000247855 0.000490463 -0.000991090 32 1 0.000149280 -0.000128644 -0.000174228 33 1 -0.000073586 -0.000631016 -0.000364962 34 1 0.000599247 -0.000158321 0.001842287 35 8 0.002470781 0.002146783 0.001805475 36 1 -0.002787577 -0.002324748 -0.001384131 37 17 -0.000033064 0.000194345 -0.000017460 38 1 0.000013606 0.000009844 -0.000044684 39 35 0.000144802 -0.000024999 0.000250771 40 8 0.000989094 0.000536799 0.000598516 41 6 0.000089070 -0.000498908 -0.000697478 42 1 -0.001121389 -0.000023704 0.000151862 43 1 -0.000142167 0.000088858 -0.000181014 44 1 0.000218068 0.000807938 -0.000672492 45 1 -0.000274745 -0.001019138 0.000633820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799641 RMS 0.000692307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 26 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00007 0.00090 0.00105 0.00180 Eigenvalues --- 0.00225 0.00246 0.00300 0.00307 0.00346 Eigenvalues --- 0.00399 0.00480 0.00518 0.00586 0.00658 Eigenvalues --- 0.00745 0.00785 0.00927 0.01070 0.01238 Eigenvalues --- 0.01314 0.01530 0.01742 0.01861 0.02150 Eigenvalues --- 0.02344 0.02526 0.02599 0.02664 0.03119 Eigenvalues --- 0.03192 0.03269 0.03992 0.04066 0.04221 Eigenvalues --- 0.04588 0.04886 0.04908 0.05009 0.05121 Eigenvalues --- 0.05357 0.05557 0.05626 0.05753 0.05907 Eigenvalues --- 0.06118 0.06162 0.06313 0.06417 0.06492 Eigenvalues --- 0.06822 0.07057 0.07380 0.07940 0.08256 Eigenvalues --- 0.09093 0.09289 0.09596 0.09893 0.10088 Eigenvalues --- 0.10529 0.10802 0.11251 0.11355 0.11779 Eigenvalues --- 0.12770 0.13084 0.13424 0.13466 0.14082 Eigenvalues --- 0.14823 0.14917 0.15839 0.16240 0.17491 Eigenvalues --- 0.18140 0.18525 0.19138 0.19183 0.19588 Eigenvalues --- 0.20959 0.23661 0.24137 0.25405 0.27664 Eigenvalues --- 0.29753 0.30924 0.32363 0.34553 0.35700 Eigenvalues --- 0.38170 0.40602 0.44425 0.49071 0.49803 Eigenvalues --- 0.51500 0.53024 0.57164 0.58528 0.61176 Eigenvalues --- 0.63540 0.65928 0.67476 0.68425 0.72846 Eigenvalues --- 0.73211 0.73535 0.75693 0.76667 0.78867 Eigenvalues --- 0.80997 0.81095 0.81978 0.83536 0.84041 Eigenvalues --- 0.84225 0.84889 0.85374 0.86299 0.87352 Eigenvalues --- 0.87865 0.89067 0.91083 0.92028 0.93029 Eigenvalues --- 0.95589 0.98906 1.18156 1.20236 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54388 0.45268 -0.26648 -0.21461 -0.21103 Z43 Z45 X4 Z23 Z3 1 -0.19633 -0.16176 -0.15029 -0.13645 0.13154 RFO step: Lambda0=8.927951822D-08 Lambda=-4.03782722D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 TrRot= -0.002222 0.001452 0.000822 -1.292864 -0.001127 1.292610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.46522 0.00017 0.00000 0.01090 0.00928 -0.45594 Y1 2.53616 0.00003 0.00000 0.00756 0.00928 2.54544 Z1 0.14792 0.00019 0.00000 -0.00093 -0.00301 0.14492 X2 -2.92113 0.00006 0.00000 0.00076 -0.00034 -2.92147 Y2 3.22204 0.00013 0.00000 0.00293 0.00404 3.22608 Z2 -1.01233 -0.00003 0.00000 0.01527 0.01169 -1.00063 X3 -2.77239 -0.00003 0.00000 -0.01302 -0.01355 -2.78594 Y3 2.96454 -0.00004 0.00000 0.00278 0.00164 2.96618 Z3 -3.05431 -0.00020 0.00000 0.01321 0.00996 -3.04435 X4 -3.19710 0.00007 0.00000 0.00033 -0.00034 -3.19744 Y4 5.24458 -0.00019 0.00000 0.00198 0.00346 5.24804 Z4 -0.73572 -0.00009 0.00000 0.01620 0.01035 -0.72537 X5 -5.21086 -0.00062 0.00000 0.00930 0.00752 -5.20333 Y5 1.76964 0.00026 0.00000 -0.00404 -0.00124 1.76841 Z5 -0.00430 0.00000 0.00000 0.02858 0.02588 0.02158 X6 -4.99072 -0.00014 0.00000 0.03157 0.02909 -4.96163 Y6 1.51067 0.00001 0.00000 -0.03079 -0.02585 1.48482 Z6 2.03646 -0.00016 0.00000 0.02530 0.02298 2.05945 X7 -5.35081 -0.00018 0.00000 -0.01606 -0.01909 -5.36989 Y7 -2.83940 -0.00067 0.00000 -0.01092 -0.00783 -2.84723 Z7 0.27841 -0.00028 0.00000 -0.02771 -0.02546 0.25294 X8 -5.09132 -0.00007 0.00000 -0.04404 -0.04757 -5.13889 Y8 -2.35480 -0.00003 0.00000 -0.03348 -0.02827 -2.38308 Z8 2.27270 0.00064 0.00000 -0.01301 -0.01119 2.26151 X9 -3.09929 0.00011 0.00000 -0.00517 -0.00837 -3.10766 Y9 -4.49075 0.00024 0.00000 -0.00346 -0.00180 -4.49255 Z9 -0.53062 0.00003 0.00000 -0.00941 -0.00467 -0.53529 X10 -3.23604 0.00003 0.00000 0.01397 0.01131 -3.22473 Y10 -4.85757 0.00007 0.00000 -0.00751 -0.00803 -4.86560 Z10 -2.56442 -0.00014 0.00000 -0.01068 -0.00558 -2.56999 X11 -0.56683 -0.00018 0.00000 -0.01023 -0.01327 -0.58010 Y11 -3.22676 0.00004 0.00000 0.00000 0.00160 -3.22516 Z11 -0.00623 0.00010 0.00000 0.00680 0.01094 0.00471 X12 1.75567 -0.00001 0.00000 -0.00616 -0.00948 1.74619 Y12 -4.86219 0.00003 0.00000 0.00168 0.00219 -4.86000 Z12 -0.48065 -0.00005 0.00000 0.02151 0.02814 -0.45252 X13 1.43523 0.00001 0.00000 0.00172 -0.00142 1.43381 Y13 -6.10207 0.00000 0.00000 -0.00364 -0.00480 -6.10687 Z13 -2.09764 -0.00011 0.00000 0.02480 0.03269 -2.06495 X14 3.76627 -0.00001 0.00000 -0.00394 -0.00654 3.75973 Y14 -2.93494 -0.00010 0.00000 -0.00033 -0.00111 -2.93604 Z14 -1.19660 0.00008 0.00000 0.02229 0.02746 -1.16915 X15 5.33746 0.00023 0.00000 0.00215 -0.00033 5.33713 Y15 -3.71898 -0.00009 0.00000 -0.00316 -0.00546 -3.72445 Z15 -2.24607 -0.00021 0.00000 0.03197 0.03848 -2.20759 X16 2.21901 0.00002 0.00000 -0.00078 -0.00243 2.21659 Y16 -1.09293 0.00000 0.00000 -0.00905 -0.01115 -1.10407 Z16 -2.76724 -0.00001 0.00000 0.00874 0.01144 -2.75580 X17 2.06463 0.00003 0.00000 0.00275 0.00145 2.06607 Y17 -1.96352 -0.00003 0.00000 -0.02176 -0.02584 -1.98937 Z17 -4.63504 -0.00019 0.00000 0.01362 0.01724 -4.61780 X18 2.92583 0.00009 0.00000 -0.00127 -0.00211 2.92372 Y18 1.65629 -0.00010 0.00000 -0.01108 -0.01378 1.64251 Z18 -3.12976 -0.00003 0.00000 -0.01013 -0.01018 -3.13994 X19 1.99402 0.00000 0.00000 -0.00491 -0.00505 1.98897 Y19 2.32256 0.00004 0.00000 -0.02297 -0.02728 2.29528 Z19 -4.83849 -0.00008 0.00000 -0.01323 -0.01428 -4.85277 X20 4.95182 -0.00007 0.00000 -0.00188 -0.00257 4.94924 Y20 1.88816 -0.00006 0.00000 -0.01335 -0.01685 1.87131 Z20 -3.39342 0.00002 0.00000 -0.01601 -0.01568 -3.40911 X21 2.04802 -0.00010 0.00000 0.00358 0.00250 2.05052 Y21 3.34035 -0.00006 0.00000 0.00517 0.00507 3.34543 Z21 -0.92553 0.00009 0.00000 -0.01949 -0.02166 -0.94719 X22 3.43811 0.00000 0.00000 0.01033 0.00879 3.44690 Y22 3.32766 -0.00005 0.00000 0.02037 0.02155 3.34921 Z22 0.57721 0.00000 0.00000 -0.02524 -0.02698 0.55023 X23 -0.23617 -0.00014 0.00000 -0.00188 -0.00387 -0.24004 Y23 -1.08115 0.00003 0.00000 -0.00089 -0.00115 -1.08230 Z23 -1.64280 0.00002 0.00000 0.00609 0.00802 -1.63478 X24 -0.55266 0.00001 0.00000 -0.02255 -0.02603 -0.57869 Y24 -2.55165 -0.00014 0.00000 0.00170 0.00542 -2.54623 Z24 1.95276 -0.00015 0.00000 0.00534 0.00874 1.96150 X25 -0.40153 0.00003 0.00000 0.02277 0.02034 -0.38119 Y25 1.28990 0.00003 0.00000 0.01183 0.01528 1.30519 Z25 1.75370 -0.00009 0.00000 0.00238 0.00167 1.75537 X26 -5.33251 0.00000 0.00000 0.00115 -0.00085 -5.33336 Y26 -0.61794 0.00077 0.00000 0.00939 0.01088 -0.60706 Z26 -1.20921 -0.00008 0.00000 -0.00254 -0.00270 -1.21192 X27 -7.86760 0.00035 0.00000 -0.00530 -0.00856 -7.87615 Y27 -4.18392 -0.00280 0.00000 -0.01799 -0.01466 -4.19857 Z27 -0.05141 -0.00065 0.00000 -0.06439 -0.06145 -0.11286 X28 -8.00808 0.00057 0.00000 0.00434 0.00029 -8.00780 Y28 -5.85859 0.00234 0.00000 -0.00157 0.00310 -5.85549 Z28 1.15314 -0.00149 0.00000 -0.06486 -0.06016 1.09298 X29 -9.39936 -0.00047 0.00000 -0.02081 -0.02390 -9.42326 Y29 -2.91208 0.00034 0.00000 -0.02532 -0.02106 -2.93314 Z29 0.46181 0.00020 0.00000 -0.08350 -0.08241 0.37940 X30 -8.12483 0.00023 0.00000 0.01688 0.01408 -8.11074 Y30 -4.75469 0.00055 0.00000 -0.02916 -0.02790 -4.78259 Z30 -2.02268 0.00190 0.00000 -0.05228 -0.04878 -2.07146 X31 -7.63978 -0.00025 0.00000 0.00197 0.00070 -7.63908 Y31 3.21738 0.00049 0.00000 -0.00095 0.00196 3.21934 Z31 -0.50652 -0.00099 0.00000 0.06825 0.06323 -0.44329 X32 -9.25075 0.00015 0.00000 0.01474 0.01297 -9.23778 Y32 2.16796 -0.00013 0.00000 -0.03011 -0.02601 2.14195 Z32 0.22771 -0.00017 0.00000 0.05193 0.04758 0.27529 X33 -7.59047 -0.00007 0.00000 -0.01057 -0.01167 -7.60214 Y33 5.06398 -0.00063 0.00000 -0.01604 -0.01211 5.05187 Z33 0.41021 -0.00036 0.00000 0.10116 0.09416 0.50437 X34 -7.90788 0.00060 0.00000 0.00409 0.00353 -7.90435 Y34 3.49384 -0.00016 0.00000 0.03568 0.03647 3.53031 Z34 -2.53722 0.00184 0.00000 0.07712 0.07167 -2.46554 X35 -3.03344 0.00247 0.00000 -0.02398 -0.02819 -3.06163 Y35 -6.77380 0.00215 0.00000 -0.00011 0.00304 -6.77076 Z35 0.85293 0.00181 0.00000 0.00071 0.00793 0.86086 X36 -4.32589 -0.00279 0.00000 0.03824 0.03396 -4.29193 Y36 -7.87602 -0.00232 0.00000 -0.04946 -0.04674 -7.92276 Z36 0.25318 -0.00138 0.00000 -0.09425 -0.08617 0.16701 X37 1.93693 -0.00003 0.00000 -0.00962 -0.00954 1.92739 Y37 6.54821 0.00019 0.00000 -0.00256 -0.00386 6.54436 Z37 -2.03467 -0.00002 0.00000 -0.04363 -0.04931 -2.08397 X38 2.25806 0.00001 0.00000 -0.01184 -0.01595 2.24211 Y38 -6.02021 0.00001 0.00000 0.00782 0.00996 -6.01025 Z38 1.13323 -0.00004 0.00000 0.02678 0.03481 1.16804 X39 5.30767 0.00014 0.00000 -0.01746 -0.02062 5.28705 Y39 -1.44375 -0.00002 0.00000 0.01287 0.01499 -1.42876 Z39 1.83300 0.00025 0.00000 0.02385 0.02786 1.86086 X40 -0.62197 0.00099 0.00000 0.03310 0.03127 -0.59071 Y40 5.18575 0.00054 0.00000 0.01885 0.02375 5.20950 Z40 3.04717 0.00060 0.00000 -0.00722 -0.01222 3.03495 X41 0.83301 0.00009 0.00000 0.02262 0.01995 0.85297 Y41 4.58663 -0.00050 0.00000 0.02548 0.03239 4.61902 Z41 5.25253 -0.00070 0.00000 -0.01136 -0.01527 5.23726 X42 2.84456 -0.00112 0.00000 0.01860 0.01603 2.86059 Y42 4.45911 -0.00002 0.00000 0.03516 0.04109 4.50020 Z42 4.80985 0.00015 0.00000 -0.00217 -0.00534 4.80451 X43 0.52901 -0.00014 0.00000 0.00647 0.00372 0.53273 Y43 6.02669 0.00009 0.00000 0.02336 0.03191 6.05860 Z43 6.68817 -0.00018 0.00000 -0.01293 -0.01850 6.66967 X44 0.15295 0.00022 0.00000 0.03357 0.03023 0.18318 Y44 2.77683 0.00081 0.00000 0.02402 0.03185 2.80868 Z44 5.95229 -0.00067 0.00000 -0.02238 -0.02454 5.92775 X45 -0.10162 -0.00027 0.00000 0.02585 0.02462 -0.07700 Y45 6.80554 -0.00102 0.00000 0.01776 0.02182 6.82736 Z45 2.39598 0.00063 0.00000 -0.00078 -0.00738 2.38860 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.094163 0.001800 NO RMS Displacement 0.025570 0.001200 NO Predicted change in Energy=-1.756736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241275 1.346988 0.076686 2 6 0 -1.545975 1.707166 -0.529512 3 1 0 -1.474255 1.569633 -1.611002 4 1 0 -1.692014 2.777144 -0.383850 5 6 0 -2.753486 0.935800 0.011420 6 1 0 -2.625580 0.785734 1.089812 7 6 0 -2.841625 -1.506691 0.133852 8 1 0 -2.719384 -1.261069 1.196740 9 6 0 -1.644504 -2.377355 -0.283264 10 1 0 -1.706453 -2.574765 -1.359982 11 6 0 -0.306974 -1.706680 0.002493 12 6 0 0.924044 -2.571801 -0.239462 13 1 0 0.758739 -3.231614 -1.092725 14 6 0 1.989561 -1.553688 -0.618685 15 1 0 2.824285 -1.970892 -1.168204 16 6 0 1.172967 -0.584250 -1.458308 17 1 0 1.093319 -1.052729 -2.443633 18 6 0 1.547167 0.869180 -1.661587 19 1 0 1.052516 1.214609 -2.567974 20 1 0 2.619027 0.990254 -1.804022 21 6 0 1.085090 1.770324 -0.501231 22 1 0 1.824022 1.772324 0.291171 23 8 0 -0.127024 -0.572727 -0.865090 24 1 0 -0.306230 -1.347407 1.037982 25 1 0 -0.201717 0.690675 0.928904 26 8 0 -2.822292 -0.321242 -0.641319 27 6 0 -4.167881 -2.221790 -0.059722 28 1 0 -4.237544 -3.098594 0.578380 29 1 0 -4.986574 -1.552152 0.200768 30 1 0 -4.292020 -2.530836 -1.096169 31 6 0 -4.042428 1.703601 -0.234580 32 1 0 -4.888421 1.133470 0.145678 33 1 0 -4.022877 2.673333 0.266902 34 1 0 -4.182802 1.868159 -1.304709 35 8 0 -1.620144 -3.582931 0.455549 36 1 0 -2.271191 -4.192544 0.088380 37 17 0 1.019933 3.463124 -1.102792 38 1 0 1.186472 -3.180485 0.618103 39 35 0 2.797787 -0.756068 0.984726 40 8 0 -0.312589 2.756749 1.606024 41 6 0 0.451370 2.444281 2.771440 42 1 0 1.513757 2.381402 2.542438 43 1 0 0.281907 3.206072 3.529435 44 1 0 0.096932 1.486287 3.136831 45 1 0 -0.040745 3.612885 1.263992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483053 0.000000 3 H 2.101928 1.092556 0.000000 4 H 2.088560 1.089678 1.735340 0.000000 5 C 2.546475 1.531566 2.161118 2.161830 0.000000 6 H 2.650724 2.153322 3.038823 2.647440 1.096270 7 C 3.861162 3.528121 3.791832 4.465520 2.447146 8 H 3.767957 3.628671 4.176917 4.456559 2.496474 9 C 3.996166 4.093123 4.167803 5.155699 3.506234 10 H 4.426161 4.364672 4.158480 5.440218 3.911660 11 C 3.055275 3.670490 3.834075 4.708744 3.601139 12 C 4.100588 4.949210 4.978397 5.956158 5.088264 13 H 4.830233 5.479094 5.320418 6.527930 5.560773 14 C 3.724794 4.810524 4.768422 5.689046 5.393614 15 H 4.685695 5.747627 5.586487 6.599699 6.399367 16 C 2.843584 3.675037 3.416184 4.545498 4.459561 17 H 3.727169 4.271622 3.763309 5.164176 4.977895 18 C 2.539374 3.398727 3.101965 3.970546 4.615085 19 H 2.947142 3.339176 2.725143 3.839838 4.606154 20 H 3.441752 4.414248 4.138586 4.878006 5.671216 21 C 1.507464 2.631976 2.796805 2.956311 3.961554 22 H 2.119520 3.469099 3.812870 3.718578 4.661717 23 O 2.141331 2.706279 2.638393 3.728595 3.153129 24 H 2.861480 3.650263 4.109808 4.577545 3.500846 25 H 1.076376 2.228736 2.973725 2.880566 2.722754 26 O 3.155974 2.399151 2.516525 3.308144 1.418083 27 C 5.307826 4.746766 4.902753 5.587872 3.460629 28 H 5.998754 5.618478 5.849915 6.475331 4.335921 29 H 5.562217 4.795224 5.036312 5.471627 3.348498 30 H 5.729017 5.081587 5.001870 5.953326 3.951128 31 C 3.830511 2.513816 2.916847 2.588285 1.520331 32 H 4.652559 3.457882 3.864284 3.633053 2.148266 33 H 4.011968 2.775391 3.352633 2.422225 2.166944 34 H 4.208979 2.753126 2.742109 2.806824 2.155095 35 O 5.133119 5.381540 5.553452 6.415630 4.679812 36 H 5.899754 5.976144 6.060172 7.009636 5.151547 37 Cl 2.731272 3.161633 3.172469 2.888270 4.676272 38 H 4.778034 5.715980 5.883196 6.692006 5.730195 39 Br 3.805690 5.218113 5.513350 5.874938 5.884417 40 O 2.081198 2.680183 3.620493 2.421328 3.437527 41 C 2.990904 3.927978 4.866090 3.828935 4.490470 42 H 3.198450 4.387874 5.180565 4.358525 5.167705 43 H 3.956184 4.697119 5.673283 4.403879 5.171477 44 H 3.081927 4.023681 5.001749 4.154736 4.265690 45 H 2.565970 3.018964 3.807285 2.478010 4.011818 6 7 8 9 10 6 H 0.000000 7 C 2.493140 0.000000 8 H 2.051740 1.097727 0.000000 9 C 3.585105 1.537901 2.142865 0.000000 10 H 4.259018 2.158920 3.047729 1.096417 0.000000 11 C 3.573559 2.545920 2.728464 1.523302 2.137394 12 C 5.063580 3.931168 4.129801 2.576270 2.859211 13 H 5.688248 4.176418 4.606738 2.675923 2.565161 14 C 5.448980 4.889671 5.055250 3.741305 3.905463 15 H 6.511425 5.832098 6.068696 4.573665 4.574826 16 C 4.774802 4.416200 4.760017 3.540352 3.501839 17 H 5.449348 4.725812 5.275644 3.730617 3.365950 18 C 4.998898 5.303760 5.559807 4.756735 4.747396 19 H 5.204970 5.465315 5.876162 5.039446 4.840507 20 H 5.993497 6.309423 6.524696 5.641914 5.622838 21 C 4.155708 5.153761 5.152327 4.970054 5.235453 22 H 4.627110 5.704818 5.537514 5.438794 5.838471 23 O 3.451063 3.039611 3.383088 2.428569 2.597628 24 H 3.151565 2.696489 2.419911 2.144170 3.035995 25 H 2.431058 3.525570 3.196825 3.600527 4.262198 26 O 2.064196 1.416529 2.066961 2.396453 2.615327 27 C 3.570059 1.519142 2.144720 2.538031 2.806046 28 H 4.236507 2.163411 2.462454 2.826035 3.230799 29 H 3.439534 2.146474 2.493359 3.476302 3.773708 30 H 4.307571 2.159970 3.056620 2.773754 2.599362 31 C 2.145682 3.447267 3.548013 4.733562 5.002771 32 H 2.476440 3.340653 3.397539 4.799258 5.113016 33 H 2.488504 4.345764 4.247731 5.609705 5.962810 34 H 3.054556 3.906128 4.265081 5.050812 5.086741 35 O 4.527518 2.430283 2.673711 1.414161 2.078461 36 H 5.090354 2.746136 3.165893 1.955957 2.243633 37 Cl 5.026499 6.414046 6.448902 6.471634 6.629889 38 H 5.521336 4.388810 4.390295 3.077646 3.556506 39 Br 5.639247 5.752424 5.544289 4.895949 5.393838 40 O 3.082419 5.171096 4.701387 5.630491 6.258201 41 C 3.878953 5.780213 5.124742 6.080467 6.849501 42 H 4.668018 6.315688 5.744387 6.372203 7.082530 43 H 4.501476 6.595193 5.865540 7.030106 7.828030 44 H 3.477519 5.158577 4.386748 5.445859 6.321841 45 H 3.834644 5.944090 5.561929 6.391324 6.924365 11 12 13 14 15 11 C 0.000000 12 C 1.523936 0.000000 13 H 2.158859 1.091209 0.000000 14 C 2.383976 1.521740 2.134262 0.000000 15 H 3.353375 2.198766 2.421074 1.082957 0.000000 16 C 2.363051 2.344762 2.704399 1.520396 2.175727 17 H 2.893441 2.682276 2.585428 2.093954 2.337945 18 C 3.583581 3.775059 4.214468 2.674630 3.152851 19 H 4.121824 4.446951 4.693779 3.513011 3.904605 20 H 4.370174 4.243707 4.668060 2.876263 3.035586 21 C 3.779038 4.352988 5.047351 3.446871 4.179276 22 H 4.089981 4.467992 5.299943 3.452188 4.140287 23 O 1.439073 2.343598 2.811775 2.345833 3.279783 24 H 1.096046 2.155128 3.037155 2.838618 3.880221 25 H 2.572280 3.643647 4.515951 3.497698 4.542960 26 O 2.942917 4.388797 4.636574 4.967229 5.906166 27 C 3.895615 5.107104 5.134046 6.218754 7.083931 28 H 4.209329 5.252463 5.270021 6.526602 7.361501 29 H 4.686347 6.014057 6.123915 7.024099 7.940966 30 H 4.215079 5.286109 5.099144 6.375035 7.138665 31 C 5.063579 6.553238 6.938585 6.866029 7.843807 32 H 5.392273 6.903775 7.244171 7.423726 8.417196 33 H 5.749988 7.227715 7.718862 7.402796 8.397142 34 H 5.432338 6.850393 7.104327 7.090680 7.991009 35 O 2.334522 2.824591 2.860010 4.278057 4.998819 36 H 3.169392 3.597751 3.390998 5.061374 5.699001 37 Cl 5.450615 6.097119 6.699839 5.132538 5.726125 38 H 2.186655 1.083874 1.764228 2.195693 2.708586 39 Br 3.392342 2.882088 3.821237 1.964778 2.472167 40 O 4.742735 5.773086 6.655184 5.369272 6.315608 41 C 5.047042 5.869415 6.873284 5.462851 6.375365 42 H 5.145755 5.711475 6.729816 5.069914 5.867608 43 H 6.076284 6.928256 7.939492 6.540512 7.438579 44 H 4.492466 5.343364 6.370693 5.189161 6.158236 45 H 5.473576 6.437510 7.282889 5.861749 6.730717 16 17 18 19 20 16 C 0.000000 17 H 1.093929 0.000000 18 C 1.514532 2.123984 0.000000 19 H 2.117017 2.271111 1.088824 0.000000 20 H 2.165565 2.628815 1.088040 1.757247 0.000000 21 C 2.543175 3.426751 1.540130 2.140399 2.158411 22 H 3.006326 3.999251 2.169235 3.013466 2.373500 23 O 1.428992 2.052179 2.348706 2.736000 3.296256 24 H 3.000316 3.763936 3.954240 4.627422 4.700933 25 H 3.035452 4.011307 3.130671 3.751767 3.938937 26 O 4.086409 4.372119 4.642223 4.591838 5.716630 27 C 5.758666 5.893214 6.691924 6.734442 7.708562 28 H 6.304256 6.460358 7.363665 7.515850 8.331091 29 H 6.452078 6.648863 7.212558 7.196631 8.266086 30 H 5.812609 5.744767 6.780555 6.690190 7.788563 31 C 5.825128 6.233231 5.828909 5.625148 6.880915 32 H 6.501058 6.874970 6.689757 6.531861 7.757810 33 H 6.370635 6.885202 6.164368 5.993664 7.157959 34 H 5.892552 6.137279 5.827339 5.425083 6.876403 35 O 4.522875 4.708509 5.859643 6.269066 6.632514 36 H 5.222475 5.252566 6.577484 6.880446 7.372707 37 Cl 4.065839 4.711281 2.705323 2.683960 3.027196 38 H 3.324470 3.729645 4.661210 5.430090 5.031298 39 Br 2.939043 3.840164 3.347902 4.421675 3.295255 40 O 4.770669 5.734842 4.207005 4.654456 4.831489 41 C 5.251997 6.311748 4.830470 5.512060 5.267617 42 H 4.991714 6.068849 4.467858 5.262172 4.695597 43 H 6.327568 7.380604 5.831694 6.460507 6.230389 44 H 5.153667 6.211358 5.050625 5.790660 5.569474 45 H 5.147812 6.066345 4.313745 4.650904 4.833766 21 22 23 24 25 21 C 0.000000 22 H 1.083478 0.000000 23 O 2.662987 3.262328 0.000000 24 H 3.745022 3.850769 2.062505 0.000000 25 H 2.206082 2.383334 2.195490 2.043673 0.000000 26 O 4.434176 5.180810 2.716208 3.194313 3.218229 27 C 6.612534 7.209644 4.438080 4.108753 5.018993 28 H 7.293994 7.781447 5.035870 4.328178 5.547011 29 H 6.956777 7.579216 5.070557 4.759040 5.334352 30 H 6.911385 7.605779 4.608121 4.673503 5.586559 31 C 5.134880 5.890362 4.572701 4.988711 4.138934 32 H 6.042094 6.744344 5.157873 5.286533 4.772285 33 H 5.243737 5.915964 5.195765 5.529410 4.355508 34 H 5.329713 6.215943 4.754001 5.554807 4.714291 35 O 6.073800 6.369305 3.610377 2.657662 4.527660 36 H 6.867900 7.238200 4.313888 3.585753 5.369826 37 Cl 1.797691 2.334201 4.202393 5.429809 3.647833 38 H 5.076780 5.004366 3.274987 2.400966 4.124264 39 Br 3.394709 2.796784 3.465538 3.160290 3.330646 40 O 2.714233 2.695001 4.150451 4.143284 2.177026 41 C 3.400910 2.913320 4.760381 4.237420 2.626137 42 H 3.133862 2.352752 4.798989 4.413588 2.899121 43 H 4.353475 3.862655 5.810198 5.223735 3.650189 44 H 3.780559 3.341023 4.506114 3.549299 2.365826 45 H 2.789005 2.794888 4.696784 4.972530 2.945761 26 27 28 29 30 26 O 0.000000 27 C 2.400197 0.000000 28 H 3.347280 1.086652 0.000000 29 H 2.628376 1.089279 1.759296 0.000000 30 H 2.692451 1.088643 1.769020 1.766996 0.000000 31 C 2.398783 3.931286 4.874429 3.417728 4.328405 32 H 2.646590 3.437897 4.303631 2.687980 3.914718 33 H 3.351679 4.908151 5.784310 4.334490 5.386444 34 H 2.661683 4.275266 5.312030 3.822439 4.405290 35 O 3.645119 2.934139 2.664667 3.939775 3.263993 36 H 3.977832 2.739204 2.302904 3.789143 2.871964 37 Cl 5.412678 7.766573 8.574587 7.932867 8.009023 38 H 5.082480 5.481573 5.424779 6.397823 5.777080 39 Br 5.866718 7.194424 7.426198 7.864134 7.599032 40 O 4.563244 6.513358 7.123648 6.510568 7.148166 41 C 5.478312 7.150187 7.584121 7.221569 7.887328 42 H 6.020127 7.761548 8.183236 7.950507 8.430694 43 H 6.282770 7.883169 8.299577 7.840766 8.673473 44 H 5.105238 6.492797 6.808413 6.610190 7.301950 45 H 5.181175 7.268350 7.945259 7.229749 7.835114 31 32 33 34 35 31 C 0.000000 32 H 1.088737 0.000000 33 H 1.091900 1.770604 0.000000 34 H 1.091770 1.772367 1.773088 0.000000 35 O 5.855865 5.746485 6.704443 6.275357 0.000000 36 H 6.164909 5.934610 7.088056 6.505926 0.964523 37 Cl 5.429291 6.472604 5.284861 5.445469 7.684095 38 H 7.205745 7.465770 7.843969 7.616766 2.839979 39 Br 7.370563 7.959405 7.667954 7.801071 5.271555 40 O 4.290529 5.070097 3.945433 4.923465 6.574559 41 C 5.457012 6.093128 5.132646 6.198585 6.780988 42 H 6.248394 6.949077 5.993130 6.893094 7.053347 43 H 5.926643 6.517498 5.427624 6.715102 7.691367 44 H 5.343027 5.824536 5.159302 6.179744 5.986200 45 H 4.680229 5.558604 4.211213 5.176768 7.411332 36 37 38 39 40 36 H 0.000000 37 Cl 8.417816 0.000000 38 H 3.641470 6.864893 0.000000 39 Br 6.189292 5.031906 2.934033 0.000000 40 O 7.377807 3.100365 6.202735 4.732898 0.000000 41 C 7.658890 4.046106 6.067556 4.352040 1.428097 42 H 7.972766 3.834278 5.894470 3.730807 2.086455 43 H 8.549777 4.697690 7.076878 5.338890 2.062723 44 H 6.866599 4.768041 5.413858 4.117563 2.031046 45 H 8.202541 2.597909 6.933478 5.217567 0.961174 41 42 43 44 45 41 C 0.000000 42 H 1.088606 0.000000 43 H 1.087934 1.780926 0.000000 44 H 1.084845 1.778180 1.773700 0.000000 45 H 1.969826 2.359545 2.324185 2.837058 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307436 1.277971 0.070840 2 6 0 -0.823043 2.105008 -0.416472 3 1 0 -0.888949 1.995259 -1.501502 4 1 0 -0.563016 3.149622 -0.247462 5 6 0 -2.181698 1.794592 0.218662 6 1 0 -2.033769 1.564783 1.280318 7 6 0 -3.132284 -0.457989 0.322508 8 1 0 -2.848572 -0.315927 1.373378 9 6 0 -2.364052 -1.681087 -0.205687 10 1 0 -2.575426 -1.799141 -1.275040 11 6 0 -0.857108 -1.544875 -0.029574 12 6 0 -0.041891 -2.782074 -0.386144 13 1 0 -0.498427 -3.303797 -1.228829 14 6 0 1.285849 -2.197295 -0.845308 15 1 0 1.869890 -2.862375 -1.469295 16 6 0 0.810366 -0.966625 -1.600932 17 1 0 0.492116 -1.335023 -2.580565 18 6 0 1.665216 0.264165 -1.820470 19 1 0 1.259678 0.800275 -2.677011 20 1 0 2.694593 -0.000023 -2.053747 21 6 0 1.648669 1.222686 -0.615080 22 1 0 2.397511 0.928137 0.110454 23 8 0 -0.348838 -0.515625 -0.897466 24 1 0 -0.647637 -1.252234 1.005704 25 1 0 0.173825 0.616600 0.909484 26 8 0 -2.747766 0.672923 -0.438897 27 6 0 -4.637624 -0.643450 0.236784 28 1 0 -4.968537 -1.462781 0.869243 29 1 0 -5.138236 0.263261 0.574115 30 1 0 -4.943868 -0.845096 -0.788251 31 6 0 -3.123290 2.981625 0.093114 32 1 0 -4.085757 2.736375 0.539052 33 1 0 -2.717944 3.858989 0.601220 34 1 0 -3.276970 3.229073 -0.959081 35 8 0 -2.717969 -2.844905 0.515507 36 1 0 -3.570808 -3.166098 0.199590 37 17 0 2.150348 2.850097 -1.190883 38 1 0 0.049294 -3.478854 0.439061 39 35 0 2.447510 -1.807369 0.690548 40 8 0 0.865504 2.556373 1.615390 41 6 0 1.553259 1.944206 2.707043 42 1 0 2.501042 1.515297 2.386408 43 1 0 1.727801 2.684592 3.484836 44 1 0 0.907355 1.162016 3.091589 45 1 0 1.399777 3.272078 1.260180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2786431 0.2289387 0.1559224 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.5993682289 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.5526136490 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.14D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000349 -0.000881 0.006703 Ang= 0.78 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23268675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2258 1328. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2778 1381. Error on total polarization charges = 0.01596 SCF Done: E(RwB97XD) = -3883.72673989 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105627 -0.000049435 -0.000104904 2 6 0.000154934 -0.000154445 0.000013118 3 1 0.000008699 -0.000004271 0.000201605 4 1 -0.000029311 0.000087709 0.000015693 5 6 0.000040686 -0.000134877 0.000350540 6 1 -0.000305866 0.000179937 -0.001121335 7 6 0.000219541 0.001060039 0.000976826 8 1 0.000018510 -0.000110130 -0.001220703 9 6 -0.000022167 0.000190260 -0.000098265 10 1 0.000020537 -0.000001666 0.000298752 11 6 -0.000089780 0.000128685 -0.000073209 12 6 0.000086530 0.000073728 -0.000017954 13 1 -0.000036671 -0.000161678 -0.000247558 14 6 0.000096379 -0.000084731 0.000025521 15 1 -0.000040320 -0.000012471 -0.000076480 16 6 -0.000020930 0.000140783 -0.000068279 17 1 -0.000011287 0.000068900 -0.000015828 18 6 0.000004615 -0.000103465 0.000001080 19 1 0.000040781 0.000004689 0.000076070 20 1 -0.000056256 -0.000043616 0.000032894 21 6 -0.000090339 -0.000015831 0.000057629 22 1 -0.000071088 -0.000028090 -0.000106617 23 8 -0.000102936 0.000088527 0.000014104 24 1 -0.000009930 -0.000002231 0.000062002 25 1 0.000064131 0.000112950 -0.000159666 26 8 -0.000384063 0.000259192 0.000853566 27 6 0.000364757 0.002047660 0.000647056 28 1 -0.000335917 -0.001625128 0.001205465 29 1 0.000202001 -0.000101284 0.000054315 30 1 0.000080098 -0.000138729 -0.001830942 31 6 0.000677795 0.000190929 -0.000016189 32 1 -0.000300132 0.000119673 -0.000295454 33 1 0.000322253 -0.001179551 -0.000301150 34 1 -0.000166253 -0.000084480 0.000627694 35 8 -0.005249494 -0.005109880 -0.003194386 36 1 0.005237869 0.004873815 0.003198752 37 17 -0.000048535 -0.000132583 0.000101402 38 1 0.000089889 -0.000145276 0.000150034 39 35 0.000053093 -0.000039338 0.000139209 40 8 -0.001458302 -0.000819061 -0.001075300 41 6 -0.000003710 0.000486235 0.000920527 42 1 0.001250311 0.000034736 -0.000157449 43 1 0.000129754 -0.000158781 0.000329734 44 1 -0.000517227 -0.000998760 0.000607311 45 1 0.000292979 0.001291339 -0.000779231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249494 RMS 0.001081558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 27 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 -0.00093 0.00090 0.00106 0.00181 Eigenvalues --- 0.00225 0.00253 0.00301 0.00309 0.00347 Eigenvalues --- 0.00402 0.00483 0.00519 0.00631 0.00743 Eigenvalues --- 0.00758 0.00807 0.00937 0.01071 0.01239 Eigenvalues --- 0.01314 0.01532 0.01745 0.01873 0.02152 Eigenvalues --- 0.02346 0.02531 0.02617 0.02719 0.03118 Eigenvalues --- 0.03193 0.03283 0.03997 0.04076 0.04220 Eigenvalues --- 0.04590 0.04890 0.04909 0.05013 0.05125 Eigenvalues --- 0.05358 0.05558 0.05627 0.05752 0.05906 Eigenvalues --- 0.06117 0.06162 0.06314 0.06417 0.06495 Eigenvalues --- 0.06822 0.07058 0.07382 0.07943 0.08256 Eigenvalues --- 0.09096 0.09290 0.09596 0.09894 0.10088 Eigenvalues --- 0.10529 0.10803 0.11251 0.11356 0.11781 Eigenvalues --- 0.12771 0.13088 0.13426 0.13468 0.14085 Eigenvalues --- 0.14824 0.14919 0.15840 0.16242 0.17489 Eigenvalues --- 0.18142 0.18525 0.19143 0.19181 0.19591 Eigenvalues --- 0.20962 0.23661 0.24138 0.25406 0.27666 Eigenvalues --- 0.29754 0.30927 0.32364 0.34553 0.35726 Eigenvalues --- 0.38171 0.40602 0.44426 0.49072 0.49803 Eigenvalues --- 0.51500 0.53022 0.57164 0.58529 0.61177 Eigenvalues --- 0.63539 0.65929 0.67477 0.68444 0.72846 Eigenvalues --- 0.73209 0.73537 0.75691 0.76664 0.78868 Eigenvalues --- 0.80998 0.81102 0.81977 0.83531 0.84047 Eigenvalues --- 0.84232 0.84889 0.85385 0.86308 0.87348 Eigenvalues --- 0.87872 0.89065 0.91084 0.92029 0.93031 Eigenvalues --- 0.95589 0.98905 1.18211 1.20262 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54393 0.45268 -0.26654 -0.21450 -0.21103 Z43 Z45 X4 Z23 Z3 1 -0.19644 -0.16191 -0.15036 -0.13640 0.13164 RFO step: Lambda0=1.367798112D-07 Lambda=-1.38454220D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 TrRot= -0.001792 -0.000085 0.000409 -0.471060 -0.000355 0.471301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.45594 -0.00011 0.00000 0.00791 0.00546 -0.45049 Y1 2.54544 -0.00005 0.00000 0.00057 0.00040 2.54584 Z1 0.14492 -0.00010 0.00000 0.00129 0.00115 0.14607 X2 -2.92147 0.00015 0.00000 -0.00106 -0.00332 -2.92479 Y2 3.22608 -0.00015 0.00000 -0.00443 -0.00538 3.22070 Z2 -1.00063 0.00001 0.00000 0.01730 0.01627 -0.98437 X3 -2.78594 0.00001 0.00000 -0.01350 -0.01505 -2.80098 Y3 2.96618 0.00000 0.00000 -0.00434 -0.00559 2.96059 Z3 -3.04435 0.00020 0.00000 0.01620 0.01524 -3.02911 X4 -3.19744 -0.00003 0.00000 -0.00351 -0.00634 -3.20378 Y4 5.24804 0.00009 0.00000 -0.00480 -0.00577 5.24227 Z4 -0.72537 0.00002 0.00000 0.01748 0.01603 -0.70934 X5 -5.20333 0.00004 0.00000 0.00630 0.00407 -5.19926 Y5 1.76841 -0.00013 0.00000 -0.00891 -0.01024 1.75816 Z5 0.02158 0.00035 0.00000 0.02847 0.02696 0.04854 X6 -4.96163 -0.00031 0.00000 0.01624 0.01344 -4.94819 Y6 1.48482 0.00018 0.00000 -0.01928 -0.02022 1.46460 Z6 2.05945 -0.00112 0.00000 0.02120 0.01981 2.07925 X7 -5.36989 0.00022 0.00000 -0.00884 -0.01002 -5.37992 Y7 -2.84723 0.00106 0.00000 -0.01216 -0.01350 -2.86073 Z7 0.25294 0.00098 0.00000 -0.00931 -0.01014 0.24280 X8 -5.13889 0.00002 0.00000 -0.02512 -0.02704 -5.16593 Y8 -2.38308 -0.00011 0.00000 -0.02954 -0.03051 -2.41358 Z8 2.26151 -0.00122 0.00000 -0.00716 -0.00800 2.25351 X9 -3.10766 -0.00002 0.00000 -0.00391 -0.00444 -3.11211 Y9 -4.49255 0.00019 0.00000 -0.00090 -0.00182 -4.49437 Z9 -0.53529 -0.00010 0.00000 -0.01871 -0.01856 -0.55386 X10 -3.22473 0.00002 0.00000 0.00230 0.00249 -3.22223 Y10 -4.86560 0.00000 0.00000 0.02425 0.02297 -4.84263 Z10 -2.56999 0.00030 0.00000 -0.02408 -0.02391 -2.59391 X11 -0.58010 -0.00009 0.00000 -0.01037 -0.01139 -0.59149 Y11 -3.22516 0.00013 0.00000 0.00211 0.00189 -3.22327 Z11 0.00471 -0.00007 0.00000 0.00167 0.00241 0.00712 X12 1.74619 0.00009 0.00000 -0.00646 -0.00695 1.73924 Y12 -4.86000 0.00007 0.00000 0.00225 0.00252 -4.85748 Z12 -0.45252 -0.00002 0.00000 0.01977 0.02152 -0.43100 X13 1.43381 -0.00004 0.00000 0.00283 0.00316 1.43696 Y13 -6.10687 -0.00016 0.00000 -0.00640 -0.00647 -6.11334 Z13 -2.06495 -0.00025 0.00000 0.02423 0.02607 -2.03888 X14 3.75973 0.00010 0.00000 -0.00418 -0.00490 3.75482 Y14 -2.93604 -0.00008 0.00000 0.00044 0.00107 -2.93497 Z14 -1.16915 0.00003 0.00000 0.02184 0.02391 -1.14524 X15 5.33713 -0.00004 0.00000 -0.00002 -0.00023 5.33689 Y15 -3.72445 -0.00001 0.00000 -0.00238 -0.00153 -3.72598 Z15 -2.20759 -0.00008 0.00000 0.03087 0.03356 -2.17402 X16 2.21659 -0.00002 0.00000 0.00144 0.00078 2.21737 Y16 -1.10407 0.00014 0.00000 -0.00580 -0.00579 -1.10986 Z16 -2.75580 -0.00007 0.00000 0.00929 0.01058 -2.74522 X17 2.06607 -0.00001 0.00000 0.00595 0.00609 2.07217 Y17 -1.98937 0.00007 0.00000 -0.01498 -0.01531 -2.00468 Z17 -4.61780 -0.00002 0.00000 0.01364 0.01503 -4.60277 X18 2.92372 0.00000 0.00000 0.00210 0.00091 2.92463 Y18 1.64251 -0.00010 0.00000 -0.00861 -0.00850 1.63401 Z18 -3.13994 0.00000 0.00000 -0.00337 -0.00230 -3.14224 X19 1.98897 0.00004 0.00000 0.00334 0.00253 1.99150 Y19 2.29528 0.00000 0.00000 -0.01774 -0.01813 2.27715 Z19 -4.85277 0.00008 0.00000 -0.00706 -0.00639 -4.85915 X20 4.94924 -0.00006 0.00000 0.00208 0.00092 4.95017 Y20 1.87131 -0.00004 0.00000 -0.01180 -0.01124 1.86007 Z20 -3.40911 0.00003 0.00000 -0.00376 -0.00208 -3.41119 X21 2.05052 -0.00009 0.00000 0.00074 -0.00156 2.04897 Y21 3.34543 -0.00002 0.00000 0.00374 0.00400 3.34942 Z21 -0.94719 0.00006 0.00000 -0.01273 -0.01221 -0.95940 X22 3.44690 -0.00007 0.00000 0.00606 0.00329 3.45019 Y22 3.34921 -0.00003 0.00000 0.01904 0.01987 3.36908 Z22 0.55023 -0.00011 0.00000 -0.01756 -0.01660 0.53363 X23 -0.24004 -0.00010 0.00000 -0.00131 -0.00232 -0.24237 Y23 -1.08230 0.00009 0.00000 0.00112 0.00072 -1.08158 Z23 -1.63478 0.00001 0.00000 0.00311 0.00362 -1.63117 X24 -0.57869 -0.00001 0.00000 -0.02565 -0.02745 -0.60614 Y24 -2.54623 0.00000 0.00000 0.00314 0.00322 -2.54301 Z24 1.96150 0.00006 0.00000 0.00107 0.00169 1.96320 X25 -0.38119 0.00006 0.00000 0.02217 0.01951 -0.36168 Y25 1.30519 0.00011 0.00000 0.00505 0.00516 1.31034 Z25 1.75537 -0.00016 0.00000 0.00462 0.00470 1.76008 X26 -5.33336 -0.00038 0.00000 -0.00573 -0.00699 -5.34035 Y26 -0.60706 0.00026 0.00000 0.00151 -0.00006 -0.60712 Z26 -1.21192 0.00085 0.00000 0.01306 0.01188 -1.20003 X27 -7.87615 0.00036 0.00000 -0.00388 -0.00461 -7.88076 Y27 -4.19857 0.00205 0.00000 -0.01718 -0.01919 -4.21777 Z27 -0.11286 0.00065 0.00000 -0.05767 -0.05908 -0.17193 X28 -8.00780 -0.00034 0.00000 -0.03234 -0.03304 -8.04084 Y28 -5.85549 -0.00163 0.00000 -0.03308 -0.03493 -5.89043 Z28 1.09298 0.00121 0.00000 -0.07082 -0.07201 1.02097 X29 -9.42326 0.00020 0.00000 -0.01925 -0.02043 -9.44369 Y29 -2.93314 -0.00010 0.00000 -0.02688 -0.02919 -2.96233 Z29 0.37940 0.00005 0.00000 -0.07556 -0.07765 0.30174 X30 -8.11074 0.00008 0.00000 0.03723 0.03726 -8.07348 Y30 -4.78259 -0.00014 0.00000 0.00224 -0.00013 -4.78272 Z30 -2.07146 -0.00183 0.00000 -0.08019 -0.08156 -2.15302 X31 -7.63908 0.00068 0.00000 0.00788 0.00544 -7.63364 Y31 3.21934 0.00019 0.00000 -0.00861 -0.01060 3.20874 Z31 -0.44329 -0.00002 0.00000 0.05152 0.04900 -0.39430 X32 -9.23778 -0.00030 0.00000 0.01064 0.00824 -9.22953 Y32 2.14195 0.00012 0.00000 -0.01958 -0.02183 2.12012 Z32 0.27529 -0.00030 0.00000 0.03656 0.03371 0.30900 X33 -7.60214 0.00032 0.00000 0.00749 0.00430 -7.59783 Y33 5.05187 -0.00118 0.00000 -0.02043 -0.02225 5.02962 Z33 0.50437 -0.00030 0.00000 0.07074 0.06794 0.57231 X34 -7.90435 -0.00017 0.00000 0.00989 0.00801 -7.89634 Y34 3.53031 -0.00008 0.00000 0.01362 0.01125 3.54156 Z34 -2.46554 0.00063 0.00000 0.05991 0.05725 -2.40829 X35 -3.06163 -0.00525 0.00000 0.00651 0.00610 -3.05553 Y35 -6.77076 -0.00511 0.00000 -0.02383 -0.02452 -6.79528 Z35 0.86086 -0.00319 0.00000 -0.05441 -0.05387 0.80699 X36 -4.29193 0.00524 0.00000 -0.06492 -0.06488 -4.35681 Y36 -7.92276 0.00487 0.00000 0.04715 0.04605 -7.87671 Z36 0.16701 0.00320 0.00000 0.04739 0.04769 0.21470 X37 1.92739 -0.00005 0.00000 -0.01587 -0.01856 1.90883 Y37 6.54436 -0.00013 0.00000 -0.00374 -0.00371 6.54065 Z37 -2.08397 0.00010 0.00000 -0.03099 -0.03103 -2.11500 X38 2.24211 0.00009 0.00000 -0.01433 -0.01505 2.22705 Y38 -6.01025 -0.00015 0.00000 0.01034 0.01099 -5.99926 Z38 1.16804 0.00015 0.00000 0.02870 0.03078 1.19883 X39 5.28705 0.00005 0.00000 -0.01815 -0.02020 5.26685 Y39 -1.42876 -0.00004 0.00000 0.00939 0.01087 -1.41789 Z39 1.86086 0.00014 0.00000 0.02385 0.02616 1.88702 X40 -0.59071 -0.00146 0.00000 0.00642 0.00241 -0.58830 Y40 5.20950 -0.00082 0.00000 0.00860 0.00886 5.21836 Z40 3.03495 -0.00108 0.00000 -0.00425 -0.00487 3.03008 X41 0.85297 0.00000 0.00000 0.04525 0.04069 0.89365 Y41 4.61902 0.00049 0.00000 0.03510 0.03607 4.65509 Z41 5.23726 0.00092 0.00000 -0.01266 -0.01271 5.22455 X42 2.86059 0.00125 0.00000 0.04864 0.04424 2.90483 Y42 4.50020 0.00003 0.00000 0.06809 0.06947 4.56967 Z42 4.80451 -0.00016 0.00000 -0.03552 -0.03493 4.76958 X43 0.53273 0.00013 0.00000 0.03816 0.03280 0.56553 Y43 6.05860 -0.00016 0.00000 0.03303 0.03415 6.09275 Z43 6.66967 0.00033 0.00000 -0.01213 -0.01252 6.65714 X44 0.18318 -0.00052 0.00000 0.07848 0.07414 0.25731 Y44 2.80868 -0.00100 0.00000 0.02202 0.02296 2.83163 Z44 5.92775 0.00061 0.00000 0.00239 0.00243 5.93018 X45 -0.07700 0.00029 0.00000 -0.01732 -0.02151 -0.09850 Y45 6.82736 0.00129 0.00000 0.01365 0.01393 6.84129 Z45 2.38860 -0.00078 0.00000 -0.02423 -0.02495 2.36364 Item Value Threshold Converged? Maximum Force 0.005249 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.081563 0.001800 NO RMS Displacement 0.025765 0.001200 NO Predicted change in Energy=-3.846975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238387 1.347200 0.077295 2 6 0 -1.547731 1.704322 -0.520904 3 1 0 -1.482217 1.566674 -1.602936 4 1 0 -1.695370 2.774091 -0.375367 5 6 0 -2.751331 0.930381 0.025685 6 1 0 -2.618468 0.775032 1.100293 7 6 0 -2.846930 -1.513833 0.128484 8 1 0 -2.733695 -1.277213 1.192508 9 6 0 -1.646856 -2.378320 -0.293088 10 1 0 -1.705133 -2.562610 -1.372637 11 6 0 -0.313001 -1.705681 0.003768 12 6 0 0.920368 -2.570469 -0.228076 13 1 0 0.760409 -3.235038 -1.078927 14 6 0 1.986966 -1.553121 -0.606034 15 1 0 2.824163 -1.971704 -1.150443 16 6 0 1.173379 -0.587314 -1.452709 17 1 0 1.096544 -1.060829 -2.435680 18 6 0 1.547647 0.864683 -1.662802 19 1 0 1.053857 1.205016 -2.571354 20 1 0 2.619516 0.984304 -1.805124 21 6 0 1.084266 1.772439 -0.507690 22 1 0 1.825761 1.782842 0.282385 23 8 0 -0.128254 -0.572347 -0.863175 24 1 0 -0.320754 -1.345702 1.038879 25 1 0 -0.191394 0.693404 0.931392 26 8 0 -2.825994 -0.321273 -0.635031 27 6 0 -4.170318 -2.231945 -0.090983 28 1 0 -4.255029 -3.117079 0.540275 29 1 0 -4.997384 -1.567596 0.159675 30 1 0 -4.272301 -2.530906 -1.139330 31 6 0 -4.039548 1.697994 -0.208652 32 1 0 -4.884059 1.121917 0.163515 33 1 0 -4.020599 2.661559 0.302852 34 1 0 -4.178564 1.874112 -1.274413 35 8 0 -1.616915 -3.595908 0.427041 36 1 0 -2.305526 -4.168175 0.113615 37 17 0 1.010110 3.461162 -1.119210 38 1 0 1.178506 -3.174671 0.634393 39 35 0 2.787099 -0.750315 0.998568 40 8 0 -0.311313 2.761436 1.603448 41 6 0 0.472901 2.463368 2.764713 42 1 0 1.537168 2.418166 2.523954 43 1 0 0.299265 3.224143 3.522808 44 1 0 0.136163 1.498435 3.138115 45 1 0 -0.052126 3.620255 1.250787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483159 0.000000 3 H 2.102013 1.092718 0.000000 4 H 2.088952 1.089672 1.734997 0.000000 5 C 2.547801 1.531796 2.160538 2.162213 0.000000 6 H 2.653052 2.153680 3.037303 2.650645 1.093877 7 C 3.872031 3.530742 3.788110 4.468361 2.448242 8 H 3.789169 3.637560 4.179521 4.466477 2.497050 9 C 4.000058 4.090194 4.160022 5.153296 3.502710 10 H 4.420436 4.353955 4.141704 5.429090 3.905229 11 C 3.054678 3.664418 3.828430 4.703515 3.590927 12 C 4.096839 4.944805 4.977811 5.952151 5.079539 13 H 4.830253 5.480527 5.325448 6.529585 5.559064 14 C 3.719005 4.807522 4.770972 5.686613 5.386865 15 H 4.679922 5.746559 5.591938 6.599204 6.394646 16 C 2.841890 3.677539 3.422634 4.548564 4.460090 17 H 3.727692 4.278389 3.774552 5.171681 4.982908 18 C 2.539819 3.404452 3.110700 3.977498 4.619147 19 H 2.950500 3.349912 2.738668 3.852610 4.615137 20 H 3.441338 4.419683 4.147801 4.885262 5.674572 21 C 1.507464 2.632912 2.797988 2.957565 3.962999 22 H 2.119565 3.468702 3.813645 3.716662 4.662870 23 O 2.140391 2.704678 2.637399 3.727259 3.150999 24 H 2.860620 3.638824 4.100014 4.567533 3.480635 25 H 1.076633 2.229522 2.975171 2.880767 2.725755 26 O 3.160208 2.397918 2.511358 3.305603 1.417306 27 C 5.319650 4.749420 4.892995 5.591659 3.468060 28 H 6.023085 5.630405 5.849733 6.488154 4.348314 29 H 5.581297 4.802993 5.028603 5.480859 3.361933 30 H 5.726460 5.073745 4.978922 5.947034 3.956149 31 C 3.828008 2.511312 2.915683 2.584753 1.517777 32 H 4.651930 3.455244 3.858845 3.631503 2.145743 33 H 4.010429 2.776680 3.357705 2.424734 2.164449 34 H 4.198779 2.741876 2.733629 2.790071 2.148925 35 O 5.143635 5.384777 5.548983 6.420819 4.683511 36 H 5.890139 5.955088 6.042588 6.986161 5.118763 37 Cl 2.731154 3.160222 3.167770 2.888769 4.675903 38 H 4.771296 5.707158 5.879239 6.683304 5.715382 39 Br 3.794980 5.208146 5.510292 5.865293 5.869024 40 O 2.081952 2.675648 3.616541 2.414846 3.434500 41 C 2.995660 3.931207 4.868563 3.828583 4.499778 42 H 3.207133 4.392873 5.183912 4.356838 5.181320 43 H 3.960245 4.698176 5.673987 4.401918 5.176616 44 H 3.087358 4.033151 5.010127 4.162495 4.283401 45 H 2.564870 3.007744 3.795536 2.461832 4.002750 6 7 8 9 10 6 H 0.000000 7 C 2.497100 0.000000 8 H 2.057545 1.095883 0.000000 9 C 3.581782 1.537932 2.144913 0.000000 10 H 4.253165 2.158007 3.047975 1.096715 0.000000 11 C 3.559702 2.544239 2.730649 1.523068 2.137019 12 C 5.047801 3.928886 4.128285 2.575225 2.864146 13 H 5.678597 4.175318 4.604482 2.673281 2.572416 14 C 5.435243 4.889541 5.059201 3.739459 3.903632 15 H 6.498661 5.831517 6.071369 4.570602 4.573080 16 C 4.769896 4.418314 4.768476 3.536404 3.491997 17 H 5.447458 4.725583 5.280274 3.721925 3.351835 18 C 4.999925 5.308328 5.574083 4.753739 4.734037 19 H 5.210743 5.467851 5.888435 5.032359 4.821198 20 H 5.993473 6.313601 6.538893 5.638743 5.609834 21 C 4.158205 5.163197 5.173768 4.973317 5.227000 22 H 4.629884 5.720646 5.566049 5.450276 5.838601 23 O 3.445548 3.043186 3.392785 2.427486 2.589834 24 H 3.127422 2.690474 2.418796 2.144524 3.035256 25 H 2.434313 3.545198 3.227198 3.612923 4.266331 26 O 2.063080 1.416190 2.064519 2.395565 2.612275 27 C 3.587379 1.521581 2.150058 2.535771 2.798055 28 H 4.259164 2.173180 2.474868 2.835988 3.235527 29 H 3.468704 2.151352 2.505066 3.476824 3.765228 30 H 4.322071 2.161821 3.062111 2.762674 2.577942 31 C 2.141183 3.442649 3.538412 4.727413 4.995707 32 H 2.476042 3.331411 3.382118 4.789533 5.103045 33 H 2.482109 4.340714 4.238105 5.602693 5.954879 34 H 3.046491 3.901223 4.254903 5.045366 5.080552 35 O 4.534478 2.436618 2.685048 1.414922 2.077096 36 H 5.050421 2.709034 3.115284 1.950086 2.268756 37 Cl 5.030712 6.417481 6.466244 6.468499 6.612306 38 H 5.498566 4.383886 4.383737 3.078485 3.566253 39 Br 5.617578 5.751720 5.549270 4.896808 5.393252 40 O 3.085763 5.184862 4.727313 5.638937 6.256619 41 C 3.895810 5.812840 5.171657 6.106182 6.864543 42 H 4.689990 6.357610 5.802486 6.409369 7.106621 43 H 4.514409 6.623322 5.906890 7.052378 7.840248 44 H 3.502003 5.199084 4.441361 5.475540 6.342660 45 H 3.834587 5.952256 5.583852 6.396063 6.916835 11 12 13 14 15 11 C 0.000000 12 C 1.524076 0.000000 13 H 2.159484 1.091415 0.000000 14 C 2.384320 1.521670 2.134693 0.000000 15 H 3.353322 2.198571 2.420786 1.082816 0.000000 16 C 2.362499 2.344493 2.705679 1.520384 2.175543 17 H 2.890253 2.680218 2.584753 2.093516 2.337989 18 C 3.584166 3.775207 4.215254 2.674984 3.152316 19 H 4.119674 4.445565 4.693349 3.512904 3.904422 20 H 4.371244 4.243889 4.667600 2.876884 3.034546 21 C 3.783024 4.354985 5.050349 3.447302 4.178394 22 H 4.101430 4.475670 5.307284 3.455998 4.140823 23 O 1.438808 2.344237 2.815349 2.345676 3.279861 24 H 1.095947 2.155368 3.037039 2.841537 3.882720 25 H 2.575051 3.637753 4.514418 3.486518 4.531050 26 O 2.939351 4.388590 4.642128 4.968186 5.908793 27 C 3.894204 5.103771 5.127797 6.215966 7.079050 28 H 4.221311 5.260597 5.271655 6.536244 7.367860 29 H 4.689010 6.014639 6.121003 7.026212 7.940800 30 H 4.202823 5.272168 5.082088 6.357585 7.118470 31 C 5.051463 6.543769 6.937706 6.859047 7.839909 32 H 5.377304 6.890459 7.237868 7.413435 8.409141 33 H 5.736595 7.215895 7.716035 7.394622 8.392255 34 H 5.421369 6.844576 7.108803 7.085649 7.990234 35 O 2.335018 2.813985 2.837224 4.269448 4.984945 36 H 3.169557 3.616048 3.419482 5.077586 5.721541 37 Cl 5.450502 6.097765 6.700975 5.134260 5.727808 38 H 2.186370 1.084227 1.764629 2.195835 2.709420 39 Br 3.393077 2.881371 3.820642 1.964550 2.472127 40 O 4.744904 5.770678 6.655931 5.364634 6.310129 41 C 5.061762 5.873374 6.879539 5.457702 6.366062 42 H 5.174996 5.730671 6.748542 5.076442 5.867581 43 H 6.087830 6.930543 7.944157 6.535895 7.430424 44 H 4.504691 5.338745 6.370156 5.172631 6.136687 45 H 5.476195 6.438777 7.285796 5.862551 6.731192 16 17 18 19 20 16 C 0.000000 17 H 1.093779 0.000000 18 C 1.514104 2.123307 0.000000 19 H 2.116151 2.270304 1.088632 0.000000 20 H 2.164599 2.626712 1.087873 1.757017 0.000000 21 C 2.543508 3.427055 1.540463 2.140467 2.159047 22 H 3.008952 4.000762 2.168898 3.012232 2.371793 23 O 1.428994 2.052198 2.348000 2.733913 3.295554 24 H 3.002599 3.763303 3.959269 4.629200 4.707703 25 H 3.030971 4.009151 3.127850 3.752549 3.933746 26 O 4.090765 4.378993 4.646670 4.596971 5.720771 27 C 5.754495 5.882937 6.689907 6.727328 7.706127 28 H 6.311839 6.459396 7.374214 7.519774 8.341559 29 H 6.452833 6.642938 7.216290 7.194679 8.269812 30 H 5.790612 5.715430 6.758390 6.661513 7.765122 31 C 5.826227 6.241009 5.833156 5.636325 6.884853 32 H 6.498170 6.876613 6.690923 6.537986 7.758744 33 H 6.372957 6.894989 6.172352 6.011047 7.165743 34 H 5.893531 6.147290 5.827459 5.432124 6.876576 35 O 4.513408 4.688780 5.854808 6.258775 6.626331 36 H 5.232467 5.265793 6.582724 6.882273 7.381438 37 Cl 4.065468 4.710516 2.706684 2.683436 3.032407 38 H 3.324220 3.728324 4.661519 5.428997 5.032378 39 Br 2.939289 3.840372 3.350724 4.424001 3.301163 40 O 4.770590 5.736403 4.209726 4.659947 4.833872 41 C 5.252045 6.312922 4.828433 5.513127 5.261083 42 H 4.997910 6.074169 4.465686 5.259989 4.687041 43 H 6.328274 7.382426 5.832329 6.464139 6.227945 44 H 5.147993 6.208007 5.044079 5.790189 5.555806 45 H 5.149213 6.068116 4.317575 4.654604 4.839886 21 22 23 24 25 21 C 0.000000 22 H 1.083579 0.000000 23 O 2.663569 3.267630 0.000000 24 H 3.753500 3.868798 2.062267 0.000000 25 H 2.205127 2.382645 2.196949 2.046030 0.000000 26 O 4.437339 5.187271 2.718986 3.182398 3.228679 27 C 6.619622 7.225710 4.437209 4.108669 5.043289 28 H 7.315305 7.813561 5.047336 4.343375 5.584432 29 H 6.970486 7.602355 5.073969 4.763728 5.367048 30 H 6.900040 7.603687 4.591877 4.665193 5.598023 31 C 5.133072 5.886439 4.569580 4.964861 4.137292 32 H 6.041076 6.743341 5.151922 5.261099 4.774345 33 H 5.244727 5.912063 5.193083 5.503519 4.351035 34 H 5.319359 6.203537 4.749662 5.531837 4.707140 35 O 6.081880 6.387793 3.608697 2.667923 4.548042 36 H 6.867867 7.246420 4.315623 3.572364 5.364071 37 Cl 1.797565 2.333777 4.198883 5.434564 3.648158 38 H 5.078104 5.011964 3.274511 2.399275 4.114224 39 Br 3.395989 2.802493 3.463675 3.164627 3.310628 40 O 2.717105 2.696283 4.151127 4.145770 2.177796 41 C 3.399967 2.907799 4.768494 4.256455 2.633463 42 H 3.132563 2.347670 4.815542 4.452418 2.915302 43 H 4.355294 3.861072 5.816611 5.238111 3.655246 44 H 3.777019 3.330289 4.513134 3.564362 2.371707 45 H 2.792500 2.800063 4.696014 4.977730 2.947519 26 27 28 29 30 26 O 0.000000 27 C 2.398722 0.000000 28 H 3.352614 1.090470 0.000000 29 H 2.626750 1.090058 1.759785 0.000000 30 H 2.688606 1.094901 1.779036 1.772322 0.000000 31 C 2.394149 3.933875 4.877730 3.423039 4.336350 32 H 2.637443 3.438399 4.301943 2.691902 3.926165 33 H 3.347236 4.911609 5.788262 4.342852 5.394899 34 H 2.656684 4.273205 5.311396 3.817386 4.408086 35 O 3.648713 2.940852 2.683606 3.951341 3.261720 36 H 3.953481 2.695978 2.255528 3.743158 2.849337 37 Cl 5.408967 7.765665 8.587713 7.938131 7.988062 38 H 5.078320 5.479491 5.434655 6.399192 5.768173 39 Br 5.861700 7.196388 7.443331 7.872094 7.587900 40 O 4.564811 6.534285 7.158224 6.540968 7.156895 41 C 5.495015 7.194474 7.644792 7.277288 7.918413 42 H 6.043251 7.812607 8.253694 8.011022 8.465394 43 H 6.294826 7.924996 8.357523 7.894676 8.703754 44 H 5.130530 6.548938 6.879993 6.680191 7.346201 45 H 5.175548 7.280667 7.972509 7.249821 7.833219 31 32 33 34 35 31 C 0.000000 32 H 1.087922 0.000000 33 H 1.091079 1.770728 0.000000 34 H 1.089123 1.769508 1.769969 0.000000 35 O 5.856505 5.744697 6.704402 6.275198 0.000000 36 H 6.125571 5.885269 7.044327 6.476428 0.948635 37 Cl 5.425579 6.469828 5.288634 5.428180 7.687288 38 H 7.188997 7.445609 7.823183 7.604732 2.834575 39 Br 7.352190 7.940355 7.646545 7.782963 5.274409 40 O 4.279527 5.066700 3.931963 4.901537 6.595783 41 C 5.457920 6.104322 5.127532 6.188529 6.822527 42 H 6.251843 6.963052 5.990100 6.884270 7.107347 43 H 5.922687 6.524650 5.417180 6.699766 7.731017 44 H 5.355113 5.847448 5.164324 6.182912 6.031214 45 H 4.660964 5.547201 4.191236 5.143262 7.429680 36 37 38 39 40 36 H 0.000000 37 Cl 8.409522 0.000000 38 H 3.660155 6.865694 0.000000 39 Br 6.196752 5.037778 2.932183 0.000000 40 O 7.363151 3.106226 6.196450 4.722121 0.000000 41 C 7.663246 4.045867 6.068248 4.336190 1.432610 42 H 7.997244 3.825999 5.914297 3.732078 2.093333 43 H 8.547157 4.702107 7.075368 5.325169 2.066602 44 H 6.871674 4.768741 5.403057 4.081911 2.037304 45 H 8.187222 2.602026 6.932923 5.217921 0.963908 41 42 43 44 45 41 C 0.000000 42 H 1.092095 0.000000 43 H 1.087950 1.783174 0.000000 44 H 1.088080 1.784913 1.775573 0.000000 45 H 1.976364 2.364704 2.332908 2.845977 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328752 1.272026 0.069470 2 6 0 -0.797624 2.111855 -0.405637 3 1 0 -0.874259 2.005415 -1.490455 4 1 0 -0.525515 3.153482 -0.237244 5 6 0 -2.154885 1.814301 0.239112 6 1 0 -2.004078 1.575817 1.295970 7 6 0 -3.142450 -0.424210 0.326688 8 1 0 -2.865143 -0.291064 1.378511 9 6 0 -2.386694 -1.651898 -0.208898 10 1 0 -2.594969 -1.756079 -1.280603 11 6 0 -0.879381 -1.531954 -0.026260 12 6 0 -0.077828 -2.780189 -0.375874 13 1 0 -0.540246 -3.302420 -1.215297 14 6 0 1.256469 -2.213183 -0.838082 15 1 0 1.832260 -2.887800 -1.459249 16 6 0 0.794900 -0.980636 -1.599230 17 1 0 0.469782 -1.350580 -2.575853 18 6 0 1.663410 0.238305 -1.828104 19 1 0 1.260587 0.774717 -2.685493 20 1 0 2.688101 -0.040090 -2.064687 21 6 0 1.663655 1.203504 -0.627514 22 1 0 2.416401 0.906347 0.093052 23 8 0 -0.356789 -0.511328 -0.895391 24 1 0 -0.670513 -1.238414 1.008780 25 1 0 0.197534 0.611695 0.909638 26 8 0 -2.741184 0.707491 -0.424199 27 6 0 -4.650799 -0.593494 0.219754 28 1 0 -5.007476 -1.410655 0.847571 29 1 0 -5.149375 0.317941 0.549806 30 1 0 -4.939590 -0.789336 -0.818059 31 6 0 -3.080367 3.012164 0.128420 32 1 0 -4.045863 2.773185 0.569192 33 1 0 -2.664430 3.878317 0.645361 34 1 0 -3.228452 3.271830 -0.918878 35 8 0 -2.753637 -2.823782 0.493985 36 1 0 -3.628075 -3.087887 0.238025 37 17 0 2.173228 2.824579 -1.213765 38 1 0 0.005368 -3.472725 0.454199 39 35 0 2.422459 -1.830504 0.696024 40 8 0 0.907769 2.547824 1.609471 41 6 0 1.615082 1.932872 2.692943 42 1 0 2.563719 1.508386 2.357429 43 1 0 1.797209 2.671409 3.470779 44 1 0 0.975095 1.145451 3.085758 45 1 0 1.438272 3.264457 1.243243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2785985 0.2289430 0.1559754 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.7679204062 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.7211568803 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.22D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000430 -0.001238 0.005982 Ang= 0.70 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23452848. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2330 596. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2327 1508. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72669186 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207861 -0.000089166 0.000225798 2 6 0.000277943 -0.000241059 -0.000184504 3 1 0.000018547 -0.000024859 0.000301449 4 1 -0.000055044 0.000059050 0.000032972 5 6 0.000635106 -0.000102527 -0.000537693 6 1 0.000160416 -0.000175478 0.000297584 7 6 -0.001113822 -0.000010088 -0.000221066 8 1 0.000006702 -0.000303029 -0.000149950 9 6 0.000153333 -0.000586646 0.000010398 10 1 -0.000024487 0.000133008 0.000255722 11 6 0.000021771 -0.000319294 0.000102125 12 6 0.000170456 -0.000129077 0.000009768 13 1 -0.000024188 -0.000017410 -0.000117976 14 6 0.000019778 -0.000066163 0.000060337 15 1 0.000041306 -0.000055611 -0.000115470 16 6 -0.000129211 0.000106894 0.000021846 17 1 -0.000029561 0.000020673 -0.000122654 18 6 0.000012593 0.000027746 0.000068161 19 1 -0.000023581 0.000068153 0.000001194 20 1 0.000019274 0.000049769 0.000048027 21 6 -0.000056640 -0.000064997 0.000130650 22 1 -0.000171059 -0.000077120 -0.000106151 23 8 -0.000161790 0.000014368 0.000023216 24 1 0.000009009 0.000005593 0.000011329 25 1 0.000010662 0.000176907 -0.000263846 26 8 -0.000067160 -0.000525466 0.000214891 27 6 -0.000026866 0.000373753 -0.001311391 28 1 0.000252598 0.000203424 -0.000375960 29 1 0.000797861 -0.000193748 -0.000131719 30 1 0.000134897 0.000625126 0.002210220 31 6 0.000389476 0.000562980 0.000642166 32 1 -0.000704534 -0.000033172 0.000045382 33 1 0.000226490 -0.000739892 0.000021947 34 1 -0.000645739 0.000256201 -0.001089095 35 8 0.006481491 0.006455221 0.003271103 36 1 -0.006427421 -0.005124524 -0.003309149 37 17 -0.000064966 -0.000157926 0.000062922 38 1 0.000065013 -0.000064707 -0.000072851 39 35 0.000093556 0.000082418 0.000158895 40 8 0.000871981 0.000618033 0.000070795 41 6 0.000200379 -0.000460792 -0.000563958 42 1 -0.001156955 -0.000003705 0.000136797 43 1 0.000029707 -0.000071688 0.000096848 44 1 0.000195034 0.000852454 -0.000468973 45 1 -0.000204492 -0.001053628 0.000609865 ------------------------------------------------------------------- Cartesian Forces: Max 0.006481491 RMS 0.001199356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 28 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 -0.00021 0.00089 0.00111 0.00184 Eigenvalues --- 0.00225 0.00253 0.00307 0.00323 0.00351 Eigenvalues --- 0.00415 0.00485 0.00519 0.00631 0.00749 Eigenvalues --- 0.00789 0.00886 0.00968 0.01090 0.01247 Eigenvalues --- 0.01317 0.01540 0.01751 0.01880 0.02156 Eigenvalues --- 0.02354 0.02534 0.02621 0.02763 0.03119 Eigenvalues --- 0.03195 0.03305 0.03998 0.04085 0.04224 Eigenvalues --- 0.04594 0.04893 0.04911 0.05017 0.05128 Eigenvalues --- 0.05363 0.05557 0.05627 0.05754 0.05911 Eigenvalues --- 0.06118 0.06163 0.06315 0.06416 0.06499 Eigenvalues --- 0.06822 0.07061 0.07383 0.07944 0.08256 Eigenvalues --- 0.09098 0.09290 0.09596 0.09895 0.10088 Eigenvalues --- 0.10530 0.10804 0.11250 0.11360 0.11781 Eigenvalues --- 0.12772 0.13092 0.13426 0.13468 0.14084 Eigenvalues --- 0.14824 0.14920 0.15841 0.16243 0.17488 Eigenvalues --- 0.18145 0.18526 0.19146 0.19188 0.19590 Eigenvalues --- 0.20965 0.23664 0.24136 0.25408 0.27667 Eigenvalues --- 0.29754 0.30922 0.32367 0.34553 0.35733 Eigenvalues --- 0.38172 0.40603 0.44430 0.49071 0.49804 Eigenvalues --- 0.51506 0.53025 0.57165 0.58529 0.61177 Eigenvalues --- 0.63535 0.65932 0.67478 0.68452 0.72845 Eigenvalues --- 0.73210 0.73537 0.75689 0.76658 0.78870 Eigenvalues --- 0.80997 0.81110 0.81976 0.83524 0.84049 Eigenvalues --- 0.84239 0.84889 0.85388 0.86313 0.87346 Eigenvalues --- 0.87877 0.89065 0.91086 0.92029 0.93033 Eigenvalues --- 0.95592 0.98906 1.18368 1.20265 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54392 0.45271 -0.26644 -0.21459 -0.21100 Z43 Z45 X4 Z23 Z3 1 -0.19630 -0.16176 -0.15036 -0.13644 0.13160 RFO step: Lambda0=3.036002456D-10 Lambda=-7.29883556D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 TrRot= -0.002380 0.000811 0.001635 -0.929136 -0.001201 0.929142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.45049 -0.00021 0.00000 0.00479 0.00229 -0.44819 Y1 2.54584 -0.00009 0.00000 0.00365 0.00460 2.55044 Z1 0.14607 0.00023 0.00000 0.00023 -0.00091 0.14516 X2 -2.92479 0.00028 0.00000 0.00059 -0.00111 -2.92589 Y2 3.22070 -0.00024 0.00000 -0.00427 -0.00442 3.21628 Z2 -0.98437 -0.00018 0.00000 0.00659 0.00303 -0.98134 X3 -2.80098 0.00002 0.00000 -0.00288 -0.00310 -2.80409 Y3 2.96059 -0.00002 0.00000 0.00103 -0.00109 2.95950 Z3 -3.02911 0.00030 0.00000 0.00674 0.00351 -3.02560 X4 -3.20378 -0.00006 0.00000 -0.00750 -0.00941 -3.21320 Y4 5.24227 0.00006 0.00000 -0.00583 -0.00571 5.23656 Z4 -0.70934 0.00003 0.00000 0.01308 0.00737 -0.70197 X5 -5.19926 0.00064 0.00000 0.01093 0.00849 -5.19077 Y5 1.75816 -0.00010 0.00000 -0.01604 -0.01521 1.74296 Z5 0.04854 -0.00054 0.00000 0.01248 0.00870 0.05724 X6 -4.94819 0.00016 0.00000 0.03798 0.03409 -4.91409 Y6 1.46460 -0.00018 0.00000 -0.04446 -0.04168 1.42292 Z6 2.07925 0.00030 0.00000 0.01014 0.00688 2.08613 X7 -5.37992 -0.00111 0.00000 -0.01089 -0.01340 -5.39332 Y7 -2.86073 -0.00001 0.00000 -0.01190 -0.01093 -2.87166 Z7 0.24280 -0.00022 0.00000 -0.03371 -0.03319 0.20961 X8 -5.16593 0.00001 0.00000 -0.02637 -0.03033 -5.19626 Y8 -2.41358 -0.00030 0.00000 -0.02820 -0.02529 -2.43887 Z8 2.25351 -0.00015 0.00000 -0.03016 -0.02991 2.22360 X9 -3.11211 0.00015 0.00000 -0.00241 -0.00436 -3.11646 Y9 -4.49437 -0.00059 0.00000 -0.00847 -0.00823 -4.50260 Z9 -0.55386 0.00001 0.00000 -0.01375 -0.01002 -0.56388 X10 -3.22223 -0.00002 0.00000 0.01598 0.01551 -3.20673 Y10 -4.84263 0.00013 0.00000 -0.01386 -0.01558 -4.85821 Z10 -2.59391 0.00026 0.00000 -0.01321 -0.00921 -2.60312 X11 -0.59149 0.00002 0.00000 -0.00763 -0.01000 -0.60149 Y11 -3.22327 -0.00032 0.00000 -0.00548 -0.00466 -3.22793 Z11 0.00712 0.00010 0.00000 0.00487 0.00919 0.01631 X12 1.73924 0.00017 0.00000 -0.00044 -0.00250 1.73674 Y12 -4.85748 -0.00013 0.00000 -0.00012 0.00031 -4.85717 Z12 -0.43100 0.00001 0.00000 0.02090 0.02846 -0.40254 X13 1.43696 -0.00002 0.00000 0.01073 0.00984 1.44681 Y13 -6.11334 -0.00002 0.00000 -0.00646 -0.00757 -6.12091 Z13 -2.03888 -0.00012 0.00000 0.02382 0.03238 -2.00649 X14 3.75482 0.00002 0.00000 -0.00160 -0.00316 3.75166 Y14 -2.93497 -0.00007 0.00000 0.00253 0.00229 -2.93268 Z14 -1.14524 0.00006 0.00000 0.02394 0.03109 -1.11415 X15 5.33689 0.00004 0.00000 0.00437 0.00355 5.34045 Y15 -3.72598 -0.00006 0.00000 0.00308 0.00187 -3.72411 Z15 -2.17402 -0.00012 0.00000 0.03326 0.04232 -2.13171 X16 2.21737 -0.00013 0.00000 0.00025 -0.00016 2.21720 Y16 -1.10986 0.00011 0.00000 -0.00692 -0.00872 -1.11859 Z16 -2.74522 0.00002 0.00000 0.01214 0.01645 -2.72877 X17 2.07217 -0.00003 0.00000 0.00514 0.00607 2.07824 Y17 -2.00468 0.00002 0.00000 -0.01615 -0.01974 -2.02441 Z17 -4.60277 -0.00012 0.00000 0.01652 0.02160 -4.58117 X18 2.92463 0.00001 0.00000 -0.00155 -0.00168 2.92295 Y18 1.63401 0.00003 0.00000 -0.00896 -0.01115 1.62286 Z18 -3.14224 0.00007 0.00000 -0.00171 0.00046 -3.14178 X19 1.99150 -0.00002 0.00000 -0.00345 -0.00235 1.98916 Y19 2.27715 0.00007 0.00000 -0.01841 -0.02227 2.25488 Z19 -4.85915 0.00000 0.00000 -0.00380 -0.00291 -4.86206 X20 4.95017 0.00002 0.00000 -0.00191 -0.00185 4.94832 Y20 1.86007 0.00005 0.00000 -0.00877 -0.01121 1.84885 Z20 -3.41119 0.00005 0.00000 -0.00410 -0.00069 -3.41188 X21 2.04897 -0.00006 0.00000 -0.00104 -0.00274 2.04623 Y21 3.34942 -0.00006 0.00000 0.00162 0.00151 3.35094 Z21 -0.95940 0.00013 0.00000 -0.01105 -0.01116 -0.97056 X22 3.45019 -0.00017 0.00000 0.00208 -0.00070 3.44949 Y22 3.36908 -0.00008 0.00000 0.01318 0.01452 3.38360 Z22 0.53363 -0.00011 0.00000 -0.01597 -0.01510 0.51853 X23 -0.24237 -0.00016 0.00000 -0.00086 -0.00207 -0.24443 Y23 -1.08158 0.00001 0.00000 -0.00421 -0.00496 -1.08654 Z23 -1.63117 0.00002 0.00000 0.00736 0.00986 -1.62130 X24 -0.60614 0.00001 0.00000 -0.02365 -0.02743 -0.63357 Y24 -2.54301 0.00001 0.00000 -0.00437 -0.00167 -2.54468 Z24 1.96320 0.00001 0.00000 0.00427 0.00791 1.97110 X25 -0.36168 0.00001 0.00000 0.01326 0.00960 -0.35208 Y25 1.31034 0.00018 0.00000 0.00885 0.01135 1.32169 Z25 1.76008 -0.00026 0.00000 0.00313 0.00325 1.76332 X26 -5.34035 -0.00007 0.00000 -0.00008 -0.00158 -5.34194 Y26 -0.60712 -0.00053 0.00000 -0.00229 -0.00269 -0.60981 Z26 -1.20003 0.00021 0.00000 -0.01545 -0.01706 -1.21710 X27 -7.88076 -0.00003 0.00000 -0.00484 -0.00702 -7.88778 Y27 -4.21777 0.00037 0.00000 -0.00083 -0.00030 -4.21806 Z27 -0.17193 -0.00131 0.00000 -0.05986 -0.05983 -0.23177 X28 -8.04084 0.00025 0.00000 -0.00911 -0.01212 -8.05296 Y28 -5.89043 0.00020 0.00000 -0.02450 -0.02284 -5.91327 Z28 1.02097 -0.00038 0.00000 -0.08804 -0.08650 0.93447 X29 -9.44369 0.00080 0.00000 0.00612 0.00358 -9.44011 Y29 -2.96233 -0.00019 0.00000 -0.00127 -0.00028 -2.96261 Z29 0.30174 -0.00013 0.00000 -0.04395 -0.04625 0.25550 X30 -8.07348 0.00013 0.00000 -0.00715 -0.00790 -8.08138 Y30 -4.78272 0.00063 0.00000 0.03079 0.02941 -4.75331 Z30 -2.15302 0.00221 0.00000 -0.06162 -0.06122 -2.21424 X31 -7.63364 0.00039 0.00000 -0.00301 -0.00518 -7.63881 Y31 3.20874 0.00056 0.00000 -0.00561 -0.00517 3.20358 Z31 -0.39430 0.00064 0.00000 0.07050 0.06356 -0.33074 X32 -9.22953 -0.00070 0.00000 0.00296 0.00027 -9.22926 Y32 2.12012 -0.00003 0.00000 0.00070 0.00184 2.12195 Z32 0.30900 0.00005 0.00000 0.10035 0.09331 0.40230 X33 -7.59783 0.00023 0.00000 0.02536 0.02247 -7.57536 Y33 5.02962 -0.00074 0.00000 -0.01459 -0.01320 5.01642 Z33 0.57231 0.00002 0.00000 0.08775 0.07912 0.65142 X34 -7.89634 -0.00065 0.00000 -0.05597 -0.05669 -7.95303 Y34 3.54156 0.00026 0.00000 0.01134 0.00984 3.55140 Z34 -2.40829 -0.00109 0.00000 0.07116 0.06366 -2.34463 X35 -3.05553 0.00648 0.00000 -0.02194 -0.02485 -3.08038 Y35 -6.79528 0.00646 0.00000 0.00009 0.00165 -6.79363 Z35 0.80699 0.00327 0.00000 -0.00121 0.00475 0.81174 X36 -4.35681 -0.00643 0.00000 0.01634 0.01391 -4.34290 Y36 -7.87671 -0.00512 0.00000 -0.03231 -0.03139 -7.90810 Z36 0.21470 -0.00331 0.00000 -0.07737 -0.07124 0.14346 X37 1.90883 -0.00006 0.00000 -0.01229 -0.01317 1.89566 Y37 6.54065 -0.00016 0.00000 -0.00697 -0.00821 6.53244 Z37 -2.11500 0.00006 0.00000 -0.02850 -0.03179 -2.14679 X38 2.22705 0.00007 0.00000 -0.00443 -0.00766 2.21940 Y38 -5.99926 -0.00006 0.00000 0.00691 0.00892 -5.99034 Z38 1.19883 -0.00007 0.00000 0.02618 0.03518 1.23401 X39 5.26685 0.00009 0.00000 -0.01758 -0.02132 5.24553 Y39 -1.41789 0.00008 0.00000 0.01658 0.01927 -1.39862 Z39 1.88702 0.00016 0.00000 0.02553 0.03228 1.91930 X40 -0.58830 0.00087 0.00000 0.01953 0.01494 -0.57335 Y40 5.21836 0.00062 0.00000 0.01672 0.02044 5.23879 Z40 3.03008 0.00007 0.00000 -0.00926 -0.01308 3.01700 X41 0.89365 0.00020 0.00000 0.03339 0.02723 0.92089 Y41 4.65509 -0.00046 0.00000 0.03129 0.03712 4.69221 Z41 5.22455 -0.00056 0.00000 -0.01720 -0.01941 5.20514 X42 2.90483 -0.00116 0.00000 0.02617 0.02035 2.92517 Y42 4.56967 0.00000 0.00000 0.03127 0.03666 4.60633 Z42 4.76958 0.00014 0.00000 -0.03183 -0.03252 4.73706 X43 0.56553 0.00003 0.00000 0.04522 0.03802 0.60355 Y43 6.09275 -0.00007 0.00000 0.03584 0.04304 6.13578 Z43 6.65714 0.00010 0.00000 -0.01855 -0.02238 6.63476 X44 0.25731 0.00020 0.00000 0.04017 0.03352 0.29083 Y44 2.83163 0.00085 0.00000 0.03811 0.04462 2.87625 Z44 5.93018 -0.00047 0.00000 -0.00578 -0.00670 5.92348 X45 -0.09850 -0.00020 0.00000 0.01418 0.01007 -0.08844 Y45 6.84129 -0.00105 0.00000 0.01184 0.01490 6.85620 Z45 2.36364 0.00061 0.00000 -0.01821 -0.02323 2.34042 Item Value Threshold Converged? Maximum Force 0.006481 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.093306 0.001800 NO RMS Displacement 0.025577 0.001200 NO Predicted change in Energy=-2.310233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237174 1.349633 0.076813 2 6 0 -1.548316 1.701981 -0.519301 3 1 0 -1.483858 1.566100 -1.601076 4 1 0 -1.700351 2.771070 -0.371467 5 6 0 -2.746837 0.922332 0.030291 6 1 0 -2.600426 0.752978 1.103933 7 6 0 -2.854020 -1.519615 0.110922 8 1 0 -2.749744 -1.290594 1.176680 9 6 0 -1.649161 -2.382672 -0.298391 10 1 0 -1.696926 -2.570853 -1.377510 11 6 0 -0.318292 -1.708149 0.008629 12 6 0 0.919045 -2.570304 -0.213016 13 1 0 0.765617 -3.239046 -1.061790 14 6 0 1.985295 -1.551909 -0.589580 15 1 0 2.826044 -1.970714 -1.128050 16 6 0 1.173294 -0.591930 -1.444004 17 1 0 1.099757 -1.071273 -2.424250 18 6 0 1.546760 0.858782 -1.662558 19 1 0 1.052616 1.193230 -2.572892 20 1 0 2.618538 0.978371 -1.805488 21 6 0 1.082816 1.773239 -0.513598 22 1 0 1.825394 1.790523 0.274393 23 8 0 -0.129349 -0.574971 -0.857955 24 1 0 -0.335271 -1.346585 1.043063 25 1 0 -0.186314 0.699411 0.933111 26 8 0 -2.826831 -0.322696 -0.644061 27 6 0 -4.174034 -2.232102 -0.122646 28 1 0 -4.261444 -3.129167 0.494499 29 1 0 -4.995490 -1.567744 0.135203 30 1 0 -4.276482 -2.515341 -1.171724 31 6 0 -4.042286 1.695259 -0.175019 32 1 0 -4.883915 1.122889 0.212890 33 1 0 -4.008707 2.654574 0.344719 34 1 0 -4.208563 1.879321 -1.240726 35 8 0 -1.630068 -3.595033 0.429555 36 1 0 -2.298162 -4.184788 0.075916 37 17 0 1.003140 3.456816 -1.136033 38 1 0 1.174454 -3.169952 0.653008 39 35 0 2.775815 -0.740116 1.015651 40 8 0 -0.303406 2.772250 1.596529 41 6 0 0.487313 2.483010 2.754441 42 1 0 1.547936 2.437567 2.506744 43 1 0 0.319387 3.246917 3.510965 44 1 0 0.153899 1.522046 3.134570 45 1 0 -0.046799 3.628143 1.238495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482766 0.000000 3 H 2.101521 1.092180 0.000000 4 H 2.088618 1.089917 1.735154 0.000000 5 C 2.546205 1.531782 2.161229 2.162030 0.000000 6 H 2.644982 2.154630 3.037263 2.656998 1.096734 7 C 3.883507 3.532807 3.785488 4.469186 2.445628 8 H 3.807035 3.643526 4.180801 4.471588 2.492240 9 C 4.008066 4.091866 4.161384 5.154515 3.497997 10 H 4.429012 4.360702 4.148465 5.435833 3.909803 11 C 3.059618 3.663421 3.830196 4.702974 3.580186 12 C 4.097163 4.943086 4.981013 5.951186 5.069162 13 H 4.833010 5.482913 5.332954 6.532920 5.554012 14 C 3.715158 4.804076 4.772853 5.685043 5.375796 15 H 4.675436 5.744066 5.595360 6.598878 6.385019 16 C 2.841122 3.677535 3.426693 4.551697 4.453534 17 H 3.728738 4.281596 3.782647 5.178622 4.979510 18 C 2.539443 3.405513 3.112672 3.983402 4.615707 19 H 2.951094 3.352747 2.741744 3.861952 4.613652 20 H 3.440347 4.420471 4.149321 4.891113 5.671021 21 C 1.506785 2.632103 2.795234 2.960048 3.960568 22 H 2.118397 3.466945 3.810367 3.716112 4.660326 23 O 2.142317 2.704195 2.640286 3.728366 3.143588 24 H 2.865808 3.634036 4.098104 4.562831 3.462563 25 H 1.076393 2.229282 2.976050 2.878542 2.724162 26 O 3.165859 2.397808 2.507390 3.303733 1.418184 27 C 5.326113 4.746445 4.883558 5.586837 3.465651 28 H 6.035633 5.632837 5.843967 6.490138 4.350192 29 H 5.581762 4.796091 5.016692 5.471742 3.356773 30 H 5.728252 5.065012 4.963995 5.934897 3.949968 31 C 3.829067 2.517630 2.931872 2.584690 1.522418 32 H 4.654259 3.463765 3.879084 3.632224 2.154221 33 H 3.999888 2.776236 3.368346 2.419710 2.166066 34 H 4.217631 2.762031 2.766220 2.800348 2.160545 35 O 5.149204 5.381949 5.548165 6.416685 4.670458 36 H 5.905717 5.964110 6.045503 6.995819 5.126994 37 Cl 2.729394 3.157488 3.158517 2.892001 4.673997 38 H 4.769836 5.702939 5.880281 6.679056 5.701850 39 Br 3.785045 5.197886 5.505516 5.855646 5.851013 40 O 2.082729 2.678061 3.615653 2.413393 3.441751 41 C 2.996517 3.933342 4.867933 3.826246 4.507376 42 H 3.205430 4.391448 5.179326 4.352780 5.183998 43 H 3.962681 4.702997 5.675368 4.402165 5.188498 44 H 3.087481 4.034933 5.011041 4.158197 4.290742 45 H 2.564635 3.009070 3.792140 2.461867 4.008912 6 7 8 9 10 6 H 0.000000 7 C 2.493002 0.000000 8 H 2.050311 1.095063 0.000000 9 C 3.564228 1.537560 2.140035 0.000000 10 H 4.245200 2.158564 3.044893 1.096444 0.000000 11 C 3.530576 2.544783 2.729588 1.523304 2.136884 12 C 5.016496 3.930001 4.126612 2.576466 2.863451 13 H 5.653040 4.175340 4.600540 2.673445 2.571046 14 C 5.404566 4.889858 5.060489 3.739549 3.901004 15 H 6.468912 5.831095 6.071552 4.570066 4.569426 16 C 4.747812 4.415614 4.769312 3.533474 3.486936 17 H 5.428381 4.718099 5.275742 3.714242 3.341533 18 C 4.986363 5.307435 5.580415 4.752040 4.729181 19 H 5.201690 5.461153 5.889534 5.025936 4.812197 20 H 5.979391 6.313593 6.546753 5.637483 5.603873 21 C 4.150133 5.170260 5.189665 4.978113 5.229192 22 H 4.620878 5.734165 5.589212 5.460418 5.844409 23 O 3.423256 3.042188 3.393866 2.427081 2.590517 24 H 3.089142 2.691268 2.418816 2.144594 3.035145 25 H 2.420741 3.566052 3.254323 3.627087 4.279666 26 O 2.064901 1.415399 2.063460 2.397894 2.620848 27 C 3.590466 1.518100 2.145527 2.535457 2.797409 28 H 4.266315 2.172242 2.476077 2.830186 3.223800 29 H 3.472826 2.142148 2.490956 3.471315 3.764977 30 H 4.320843 2.158715 3.057112 2.771845 2.588347 31 C 2.145361 3.439354 3.523219 4.729883 5.014620 32 H 2.478934 3.333722 3.362808 4.797291 5.131277 33 H 2.485101 4.337259 4.223920 5.599544 5.967871 34 H 3.058133 3.900578 4.245040 5.059953 5.111857 35 O 4.505728 2.430421 2.668765 1.414245 2.078195 36 H 5.052694 2.722747 3.129211 1.951648 2.253601 37 Cl 5.031289 6.418523 6.478478 6.468073 6.609195 38 H 5.462823 4.387034 4.382413 3.081846 3.567456 39 Br 5.580420 5.755101 5.555246 4.899501 5.392979 40 O 3.097808 5.208912 4.761045 5.654644 6.271806 41 C 3.905294 5.845828 5.216125 6.128554 6.883709 42 H 4.691974 6.385645 5.842800 6.428446 7.120451 43 H 4.531980 6.659627 5.954617 7.076627 7.861880 44 H 3.507314 5.238484 4.491706 5.503006 6.366808 45 H 3.847817 5.970873 5.612816 6.407768 6.927767 11 12 13 14 15 11 C 0.000000 12 C 1.524284 0.000000 13 H 2.159700 1.091410 0.000000 14 C 2.385116 1.521781 2.134720 0.000000 15 H 3.353778 2.198508 2.420416 1.082684 0.000000 16 C 2.362397 2.343914 2.705459 1.520179 2.175420 17 H 2.887105 2.677555 2.582089 2.093131 2.338630 18 C 3.586143 3.775424 4.214653 2.674888 3.150923 19 H 4.118451 4.444214 4.691574 3.512720 3.904248 20 H 4.374173 4.244683 4.666156 2.877802 3.032999 21 C 3.788917 4.357010 5.052142 3.446281 4.175354 22 H 4.111779 4.480607 5.310845 3.455990 4.137034 23 O 1.439014 2.344446 2.817766 2.344814 3.279542 24 H 1.095933 2.156045 3.037066 2.844768 3.885509 25 H 2.582330 3.636820 4.516331 3.478924 4.522416 26 O 2.939090 4.389662 4.645996 4.966939 5.908062 27 C 3.893392 5.105096 5.127970 6.214340 7.076740 28 H 4.219456 5.258363 5.263597 6.533355 7.362552 29 H 4.681016 6.009003 6.116894 7.018327 7.933132 30 H 4.208570 5.283526 5.094958 6.362149 7.123510 31 C 5.048271 6.543033 6.946198 6.859132 7.843569 32 H 5.376003 6.891692 7.250414 7.415157 8.414985 33 H 5.724112 7.203690 7.714090 7.382105 8.383087 34 H 5.437374 6.866419 7.139479 7.110640 8.020047 35 O 2.336293 2.821515 2.844318 4.275961 4.992141 36 H 3.171459 3.611159 3.402285 5.071779 5.710441 37 Cl 5.452824 6.097967 6.700485 5.133280 5.725480 38 H 2.186409 1.083886 1.764215 2.195347 2.708890 39 Br 3.394802 2.882152 3.821166 1.964865 2.472317 40 O 4.753485 5.771630 6.659215 5.358691 6.301785 41 C 5.074869 5.876068 6.883531 5.450413 6.354452 42 H 5.187518 5.733355 6.750585 5.068967 5.854761 43 H 6.101284 6.933086 7.948392 6.528281 7.418050 44 H 4.519804 5.342200 6.375864 5.164543 6.124513 45 H 5.482909 6.438981 7.287634 5.856979 6.723166 16 17 18 19 20 16 C 0.000000 17 H 1.093645 0.000000 18 C 1.513872 2.122522 0.000000 19 H 2.115596 2.269866 1.088458 0.000000 20 H 2.164543 2.624996 1.087860 1.757038 0.000000 21 C 2.543201 3.426679 1.539996 2.139630 2.158527 22 H 3.009020 3.999887 2.167385 3.010145 2.369509 23 O 1.428502 2.051900 2.347845 2.732139 3.295690 24 H 3.005124 3.762626 3.965611 4.631632 4.716424 25 H 3.027667 4.007639 3.125131 3.751114 3.930005 26 O 4.088202 4.375789 4.643438 4.590046 5.717843 27 C 5.747179 5.870074 6.682243 6.712263 7.699229 28 H 6.303312 6.441778 7.368302 7.505414 8.336424 29 H 6.442049 6.629428 7.205623 7.178882 8.259686 30 H 5.785646 5.705970 6.748019 6.641992 7.755577 31 C 5.834709 6.257264 5.843792 5.653305 6.894848 32 H 6.509661 6.897332 6.703778 6.558043 7.770556 33 H 6.371220 6.902574 6.173916 6.022040 7.166130 34 H 5.925604 6.187487 5.860305 5.470410 6.909412 35 O 4.515273 4.686737 5.857102 6.256112 6.630392 36 H 5.222048 5.243154 6.575965 6.867822 7.373726 37 Cl 4.064006 4.708761 2.706018 2.681573 3.033211 38 H 3.323199 3.725526 4.661668 5.427580 5.033703 39 Br 2.939376 3.840801 3.352589 4.425480 3.307077 40 O 4.768982 5.736566 4.207864 4.660060 4.830059 41 C 5.249073 6.310853 4.823943 5.510316 5.253477 42 H 4.992657 6.068569 4.458211 5.253229 4.676622 43 H 6.325949 7.381228 5.828806 6.462861 6.220697 44 H 5.145036 6.206483 5.039089 5.787135 5.547450 45 H 5.147178 6.067520 4.315657 4.654479 4.836439 21 22 23 24 25 21 C 0.000000 22 H 1.082889 0.000000 23 O 2.664961 3.270901 0.000000 24 H 3.763969 3.885971 2.061956 0.000000 25 H 2.203806 2.381471 2.198912 2.054356 0.000000 26 O 4.437939 5.191574 2.717683 3.178460 3.241065 27 C 6.620428 7.234105 4.432408 4.108420 5.060662 28 H 7.321951 7.829521 5.042545 4.346649 5.608661 29 H 6.966270 7.604064 5.064710 4.752974 5.376321 30 H 6.895442 7.606878 4.589357 4.669520 5.611990 31 C 5.136865 5.885636 4.575088 4.947575 4.133786 32 H 6.045876 6.742725 5.160944 5.241913 4.771321 33 H 5.238040 5.898157 5.189008 5.476412 4.333538 34 H 5.342158 6.221905 4.775987 5.533946 4.721890 35 O 6.088319 6.400664 3.609794 2.666160 4.558535 36 H 6.875800 7.262744 4.313542 3.583812 5.389813 37 Cl 1.796720 2.332795 4.197042 5.441733 3.646839 38 H 5.079813 5.017308 3.273658 2.399183 4.111218 39 Br 3.394378 2.803016 3.460874 3.169765 3.294428 40 O 2.715191 2.691397 4.154356 4.155977 2.179563 41 C 3.396833 2.901834 4.772938 4.274490 2.636711 42 H 3.127320 2.340735 4.817663 4.473102 2.916356 43 H 4.353350 3.855456 5.821998 5.255414 3.659351 44 H 3.772944 3.323641 4.518625 3.583676 2.374636 45 H 2.790434 2.794896 4.697668 4.986916 2.947914 26 27 28 29 30 26 O 0.000000 27 C 2.394298 0.000000 28 H 3.351226 1.092353 0.000000 29 H 2.619252 1.087496 1.762373 0.000000 30 H 2.680972 1.091460 1.775756 1.767193 0.000000 31 C 2.401973 3.929919 4.875590 3.413506 4.333292 32 H 2.656253 3.445647 4.306595 2.694066 3.939905 33 H 3.352410 4.911758 5.791198 4.341152 5.394378 34 H 2.667222 4.260880 5.300827 3.794034 4.395728 35 O 3.645968 2.938412 2.673086 3.939874 3.276177 36 H 3.964040 2.715014 2.268044 3.758725 2.873571 37 Cl 5.403278 7.758471 8.587762 7.927534 7.971344 38 H 5.079324 5.485210 5.438362 6.395577 5.785401 39 Br 5.858201 7.198759 7.449979 7.864689 7.594137 40 O 4.578931 6.555979 7.190776 6.556422 7.169880 41 C 5.514105 7.227591 7.691201 7.302749 7.943049 42 H 6.056831 7.839671 8.293766 8.030139 8.484472 43 H 6.317045 7.963266 8.410561 7.926200 8.732308 44 H 5.154209 6.590454 6.935345 6.712615 7.380578 45 H 5.184759 7.295838 7.998625 7.259755 7.838480 31 32 33 34 35 31 C 0.000000 32 H 1.089229 0.000000 33 H 1.091577 1.769018 0.000000 34 H 1.094193 1.772369 1.776118 0.000000 35 O 5.845639 5.735264 6.687504 6.277502 0.000000 36 H 6.138395 5.905618 7.055146 6.492811 0.958760 37 Cl 5.429821 6.474891 5.287232 5.446218 7.688525 38 H 7.181245 7.438147 7.802903 7.619597 2.845342 39 Br 7.337250 7.923804 7.616023 7.793216 5.282600 40 O 4.275221 5.061216 3.912816 4.908929 6.607886 41 C 5.451565 6.095859 5.103958 6.194921 6.843318 42 H 6.244474 6.954052 5.966383 6.891476 7.127881 43 H 5.917627 6.516375 5.395218 6.704567 7.752918 44 H 5.347088 5.837388 5.137428 6.188855 6.056744 45 H 4.658109 5.543091 4.176528 5.150262 7.438777 36 37 38 39 40 36 H 0.000000 37 Cl 8.411987 0.000000 38 H 3.663604 6.866153 0.000000 39 Br 6.204362 5.038487 2.932570 0.000000 40 O 7.395383 3.105251 6.195487 4.706987 0.000000 41 C 7.706679 4.043533 6.069939 4.318469 1.431662 42 H 8.034736 3.821713 5.917777 3.718698 2.089969 43 H 8.595427 4.701719 7.076388 5.306323 2.068392 44 H 6.923577 4.764723 5.405046 4.059758 2.034135 45 H 8.213532 2.601942 6.931691 5.205621 0.962594 41 42 43 44 45 41 C 0.000000 42 H 1.090110 0.000000 43 H 1.088155 1.781247 0.000000 44 H 1.085870 1.782044 1.773200 0.000000 45 H 1.973499 2.359895 2.333141 2.840954 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346824 1.267732 0.067958 2 6 0 -0.775265 2.116671 -0.399820 3 1 0 -0.856902 2.014928 -1.484181 4 1 0 -0.495468 3.155940 -0.227911 5 6 0 -2.130784 1.825381 0.251390 6 1 0 -1.972026 1.565453 1.304983 7 6 0 -3.153844 -0.394994 0.317554 8 1 0 -2.882649 -0.270347 1.371157 9 6 0 -2.407222 -1.630909 -0.210801 10 1 0 -2.611913 -1.738611 -1.282571 11 6 0 -0.899298 -1.525161 -0.022547 12 6 0 -0.106954 -2.780920 -0.367079 13 1 0 -0.573168 -3.303119 -1.204413 14 6 0 1.232060 -2.226553 -0.831336 15 1 0 1.802143 -2.908117 -1.449949 16 6 0 0.779943 -0.993440 -1.596820 17 1 0 0.448665 -1.364948 -2.570625 18 6 0 1.658905 0.215919 -1.834909 19 1 0 1.256367 0.752884 -2.691865 20 1 0 2.679593 -0.073105 -2.075948 21 6 0 1.675080 1.185703 -0.638730 22 1 0 2.430387 0.885246 0.076732 23 8 0 -0.364730 -0.510522 -0.891744 24 1 0 -0.691802 -1.230664 1.012483 25 1 0 0.216346 0.609173 0.909324 26 8 0 -2.734714 0.734855 -0.424824 27 6 0 -4.660191 -0.543226 0.201042 28 1 0 -5.031814 -1.366923 0.814764 29 1 0 -5.142025 0.370549 0.540896 30 1 0 -4.948999 -0.719429 -0.836660 31 6 0 -3.045854 3.039723 0.175384 32 1 0 -4.007054 2.812083 0.634398 33 1 0 -2.606339 3.890612 0.699172 34 1 0 -3.216642 3.320418 -0.868311 35 8 0 -2.791852 -2.791356 0.500192 36 1 0 -3.661027 -3.067699 0.204574 37 17 0 2.192280 2.799987 -1.234377 38 1 0 -0.029003 -3.470637 0.465400 39 35 0 2.401800 -1.847187 0.701141 40 8 0 0.953513 2.540078 1.601197 41 6 0 1.666778 1.921522 2.677439 42 1 0 2.605638 1.488840 2.331506 43 1 0 1.865771 2.657528 3.453827 44 1 0 1.024738 1.142512 3.077491 45 1 0 1.486593 3.250064 1.229266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2788417 0.2287987 0.1560542 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2535.0183813114 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.9716116564 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.29D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000545 -0.001250 0.005230 Ang= 0.62 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23553612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 300. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2176 1194. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 300. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2747 502. Error on total polarization charges = 0.01597 SCF Done: E(RwB97XD) = -3883.72673845 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081425 -0.000140725 0.000064925 2 6 -0.000226832 0.000123526 0.000156061 3 1 -0.000037772 -0.000051677 0.000010282 4 1 0.000031401 -0.000054760 -0.000049477 5 6 -0.001095943 0.000001141 0.000383496 6 1 -0.000244028 0.000280008 -0.001442990 7 6 0.000412913 0.000134075 -0.000120684 8 1 -0.000030911 -0.000081404 0.000393702 9 6 0.000182800 0.000116353 -0.000054451 10 1 0.000072323 -0.000060468 0.000191572 11 6 -0.000072337 -0.000011125 0.000069370 12 6 0.000049718 -0.000078571 -0.000050533 13 1 -0.000024045 -0.000017156 -0.000129608 14 6 -0.000034930 -0.000081314 0.000089491 15 1 0.000117843 -0.000103047 -0.000143366 16 6 -0.000029626 0.000076769 0.000031530 17 1 -0.000008705 -0.000059032 -0.000236499 18 6 0.000032594 -0.000075271 0.000008578 19 1 -0.000034562 0.000085806 -0.000115024 20 1 -0.000001336 0.000023172 0.000028763 21 6 -0.000176436 -0.000063510 0.000001040 22 1 0.000113516 -0.000081574 0.000269022 23 8 -0.000261842 0.000168350 0.000016891 24 1 0.000051121 -0.000013384 0.000022702 25 1 -0.000073134 0.000084624 -0.000063465 26 8 -0.000117839 0.000943217 0.000536054 27 6 -0.000047761 -0.001732901 0.000542187 28 1 0.000181751 0.001493692 -0.000792722 29 1 -0.000876078 0.000339063 0.000385071 30 1 0.000199310 0.000168124 0.000004239 31 6 0.000859105 0.000012748 -0.001395732 32 1 0.000309664 -0.000175731 -0.000197476 33 1 0.000258502 -0.000814735 -0.000471436 34 1 0.000466088 -0.000212180 0.002117039 35 8 -0.001275571 -0.000979399 -0.000967550 36 1 0.001464830 0.001018720 0.000884448 37 17 -0.000019891 0.000174337 -0.000119035 38 1 0.000088743 -0.000205682 0.000135609 39 35 0.000086977 0.000000336 0.000080386 40 8 0.000206764 0.000002015 0.000332440 41 6 -0.000267273 0.000352488 -0.000341165 42 1 0.000172403 -0.000128830 -0.000013455 43 1 -0.000147958 0.000044738 -0.000196126 44 1 -0.000117039 -0.000506055 0.000118320 45 1 -0.000055092 0.000085224 0.000027576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117039 RMS 0.000472334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 29 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00048 0.00094 0.00130 0.00187 Eigenvalues --- 0.00225 0.00254 0.00307 0.00333 0.00351 Eigenvalues --- 0.00415 0.00488 0.00519 0.00635 0.00752 Eigenvalues --- 0.00805 0.00886 0.00974 0.01095 0.01253 Eigenvalues --- 0.01320 0.01545 0.01751 0.01881 0.02158 Eigenvalues --- 0.02359 0.02535 0.02624 0.02767 0.03118 Eigenvalues --- 0.03197 0.03315 0.04000 0.04087 0.04224 Eigenvalues --- 0.04595 0.04896 0.04913 0.05019 0.05128 Eigenvalues --- 0.05366 0.05556 0.05630 0.05755 0.05911 Eigenvalues --- 0.06121 0.06164 0.06316 0.06415 0.06499 Eigenvalues --- 0.06822 0.07064 0.07386 0.07944 0.08256 Eigenvalues --- 0.09102 0.09290 0.09597 0.09895 0.10089 Eigenvalues --- 0.10531 0.10805 0.11250 0.11362 0.11782 Eigenvalues --- 0.12773 0.13095 0.13426 0.13475 0.14084 Eigenvalues --- 0.14824 0.14920 0.15840 0.16245 0.17486 Eigenvalues --- 0.18147 0.18525 0.19149 0.19184 0.19590 Eigenvalues --- 0.20965 0.23665 0.24139 0.25408 0.27672 Eigenvalues --- 0.29753 0.30925 0.32368 0.34553 0.35737 Eigenvalues --- 0.38172 0.40605 0.44431 0.49072 0.49807 Eigenvalues --- 0.51506 0.53025 0.57165 0.58529 0.61175 Eigenvalues --- 0.63535 0.65928 0.67479 0.68455 0.72845 Eigenvalues --- 0.73211 0.73537 0.75686 0.76660 0.78873 Eigenvalues --- 0.80998 0.81124 0.81975 0.83520 0.84052 Eigenvalues --- 0.84246 0.84891 0.85389 0.86326 0.87345 Eigenvalues --- 0.87880 0.89063 0.91090 0.92030 0.93034 Eigenvalues --- 0.95592 0.98906 1.18417 1.20284 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54391 0.45274 -0.26638 -0.21462 -0.21096 Z43 Z45 X4 Z23 Z3 1 -0.19625 -0.16170 -0.15037 -0.13645 0.13162 RFO step: Lambda0=7.315116186D-10 Lambda=-1.34661524D-04. Linear search not attempted -- option 19 set. TrRot= 0.000043 0.000569 -0.000293 -0.205502 0.000359 0.205591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.44819 -0.00008 0.00000 -0.00324 -0.00337 -0.45156 Y1 2.55044 -0.00014 0.00000 -0.00007 0.00045 2.55088 Z1 0.14516 0.00006 0.00000 0.00492 0.00497 0.15013 X2 -2.92589 -0.00023 0.00000 -0.00331 -0.00390 -2.92979 Y2 3.21628 0.00012 0.00000 0.00419 0.00457 3.22085 Z2 -0.98134 0.00016 0.00000 0.00812 0.00910 -0.97224 X3 -2.80409 -0.00004 0.00000 -0.00185 -0.00313 -2.80721 Y3 2.95950 -0.00005 0.00000 0.00962 0.01016 2.96966 Z3 -3.02560 0.00001 0.00000 0.00729 0.00820 -3.01739 X4 -3.21320 0.00003 0.00000 -0.00315 -0.00382 -3.21702 Y4 5.23656 -0.00005 0.00000 0.00343 0.00376 5.24032 Z4 -0.70197 -0.00005 0.00000 0.01318 0.01440 -0.68758 X5 -5.19077 -0.00110 0.00000 -0.00557 -0.00566 -5.19643 Y5 1.74296 0.00000 0.00000 0.00226 0.00236 1.74532 Z5 0.05724 0.00038 0.00000 -0.00254 -0.00088 0.05636 X6 -4.91409 -0.00024 0.00000 -0.02548 -0.02484 -4.93893 Y6 1.42292 0.00028 0.00000 0.01307 0.01305 1.43597 Z6 2.08613 -0.00144 0.00000 -0.00664 -0.00510 2.08103 X7 -5.39332 0.00041 0.00000 -0.00092 -0.00054 -5.39386 Y7 -2.87166 0.00013 0.00000 0.00253 0.00260 -2.86905 Z7 0.20961 -0.00012 0.00000 0.00765 0.00904 0.21866 X8 -5.19626 -0.00003 0.00000 -0.00459 -0.00354 -5.19980 Y8 -2.43887 -0.00008 0.00000 -0.00077 -0.00083 -2.43970 Z8 2.22360 0.00039 0.00000 0.01330 0.01466 2.23826 X9 -3.11646 0.00018 0.00000 -0.00014 0.00012 -3.11635 Y9 -4.50260 0.00012 0.00000 0.00191 0.00224 -4.50036 Z9 -0.56388 -0.00005 0.00000 0.00756 0.00803 -0.55585 X10 -3.20673 0.00007 0.00000 -0.00211 -0.00254 -3.20926 Y10 -4.85821 -0.00006 0.00000 -0.00165 -0.00118 -4.85939 Z10 -2.60312 0.00019 0.00000 0.00868 0.00916 -2.59395 X11 -0.60149 -0.00007 0.00000 -0.00001 0.00033 -0.60116 Y11 -3.22793 -0.00001 0.00000 0.00207 0.00258 -3.22535 Z11 0.01631 0.00007 0.00000 0.00293 0.00261 0.01892 X12 1.73674 0.00005 0.00000 -0.00170 -0.00136 1.73538 Y12 -4.85717 -0.00008 0.00000 0.00045 0.00120 -4.85597 Z12 -0.40254 -0.00005 0.00000 -0.00259 -0.00385 -0.40639 X13 1.44681 -0.00002 0.00000 -0.00534 -0.00545 1.44135 Y13 -6.12091 -0.00002 0.00000 0.00303 0.00387 -6.11704 Z13 -2.00649 -0.00013 0.00000 -0.00388 -0.00512 -2.01162 X14 3.75166 -0.00003 0.00000 -0.00234 -0.00243 3.74923 Y14 -2.93268 -0.00008 0.00000 0.00029 0.00128 -2.93140 Z14 -1.11415 0.00009 0.00000 -0.00467 -0.00649 -1.12064 X15 5.34045 0.00012 0.00000 -0.00391 -0.00429 5.33616 Y15 -3.72411 -0.00010 0.00000 -0.00006 0.00115 -3.72296 Z15 -2.13171 -0.00014 0.00000 -0.00781 -0.01025 -2.14196 X16 2.21720 -0.00003 0.00000 -0.00485 -0.00567 2.21154 Y16 -1.11859 0.00008 0.00000 0.00236 0.00332 -1.11526 Z16 -2.72877 0.00003 0.00000 -0.00122 -0.00238 -2.73115 X17 2.07824 -0.00001 0.00000 -0.00792 -0.00931 2.06893 Y17 -2.02441 -0.00006 0.00000 0.00315 0.00424 -2.02017 Z17 -4.58117 -0.00024 0.00000 -0.00219 -0.00336 -4.58453 X18 2.92295 0.00003 0.00000 -0.00506 -0.00626 2.91669 Y18 1.62286 -0.00008 0.00000 0.00291 0.00397 1.62683 Z18 -3.14178 0.00001 0.00000 0.00042 -0.00078 -3.14256 X19 1.98916 -0.00003 0.00000 -0.00574 -0.00761 1.98155 Y19 2.25488 0.00009 0.00000 0.00442 0.00553 2.26040 Z19 -4.86206 -0.00012 0.00000 0.00071 -0.00012 -4.86218 X20 4.94832 0.00000 0.00000 -0.00518 -0.00650 4.94182 Y20 1.84885 0.00002 0.00000 0.00379 0.00505 1.85390 Z20 -3.41188 0.00003 0.00000 0.00029 -0.00161 -3.41348 X21 2.04623 -0.00018 0.00000 -0.00420 -0.00480 2.04143 Y21 3.35094 -0.00006 0.00000 0.00160 0.00242 3.35336 Z21 -0.97056 0.00000 0.00000 0.00263 0.00187 -0.96869 X22 3.44949 0.00011 0.00000 -0.00250 -0.00258 3.44691 Y22 3.38360 -0.00008 0.00000 0.00303 0.00387 3.38747 Z22 0.51853 0.00027 0.00000 0.00337 0.00212 0.52064 X23 -0.24443 -0.00026 0.00000 -0.00330 -0.00373 -0.24816 Y23 -1.08654 0.00017 0.00000 0.00279 0.00346 -1.08308 Z23 -1.62130 0.00002 0.00000 0.00308 0.00279 -1.61851 X24 -0.63357 0.00005 0.00000 0.00438 0.00534 -0.62823 Y24 -2.54468 -0.00001 0.00000 0.00081 0.00118 -2.54350 Z24 1.97110 0.00002 0.00000 0.00318 0.00292 1.97403 X25 -0.35208 -0.00007 0.00000 -0.00386 -0.00331 -0.35539 Y25 1.32169 0.00008 0.00000 0.00016 0.00057 1.32226 Z25 1.76332 -0.00006 0.00000 0.00509 0.00502 1.76834 X26 -5.34194 -0.00012 0.00000 0.00545 0.00512 -5.33681 Y26 -0.60981 0.00094 0.00000 0.00181 0.00199 -0.60782 Z26 -1.21710 0.00054 0.00000 0.00617 0.00770 -1.20939 X27 -7.88778 -0.00005 0.00000 -0.00465 -0.00431 -7.89209 Y27 -4.21806 -0.00173 0.00000 0.00109 0.00097 -4.21709 Z27 -0.23177 0.00054 0.00000 0.00172 0.00389 -0.22788 X28 -8.05296 0.00018 0.00000 -0.00238 -0.00148 -8.05444 Y28 -5.91327 0.00149 0.00000 0.01178 0.01156 -5.90171 Z28 0.93447 -0.00079 0.00000 0.00686 0.00897 0.94344 X29 -9.44011 -0.00088 0.00000 -0.01208 -0.01168 -9.45178 Y29 -2.96261 0.00034 0.00000 -0.00087 -0.00116 -2.96377 Z29 0.25550 0.00039 0.00000 -0.00274 0.00007 0.25557 X30 -8.08138 0.00020 0.00000 0.00232 0.00201 -8.07937 Y30 -4.75331 0.00017 0.00000 -0.00399 -0.00398 -4.75728 Z30 -2.21424 0.00000 0.00000 0.00103 0.00322 -2.21101 X31 -7.63881 0.00086 0.00000 0.00665 0.00628 -7.63253 Y31 3.20358 0.00001 0.00000 -0.00932 -0.00941 3.19416 Z31 -0.33074 -0.00140 0.00000 -0.03130 -0.02868 -0.35942 X32 -9.22926 0.00031 0.00000 0.00601 0.00598 -9.22328 Y32 2.12195 -0.00018 0.00000 -0.02528 -0.02556 2.09639 Z32 0.40230 -0.00020 0.00000 -0.06103 -0.05793 0.34438 X33 -7.57536 0.00026 0.00000 -0.01465 -0.01484 -7.59020 Y33 5.01642 -0.00081 0.00000 -0.01328 -0.01344 5.00298 Z33 0.65142 -0.00047 0.00000 -0.02671 -0.02397 0.62745 X34 -7.95303 0.00047 0.00000 0.04407 0.04297 -7.91007 Y34 3.55140 -0.00021 0.00000 -0.00337 -0.00334 3.54806 Z34 -2.34463 0.00212 0.00000 -0.02520 -0.02246 -2.36709 X35 -3.08038 -0.00128 0.00000 0.00698 0.00791 -3.07247 Y35 -6.79363 -0.00098 0.00000 0.00372 0.00396 -6.78967 Z35 0.81174 -0.00097 0.00000 0.00842 0.00871 0.82045 X36 -4.34290 0.00146 0.00000 0.00315 0.00397 -4.33893 Y36 -7.90810 0.00102 0.00000 0.00515 0.00532 -7.90278 Z36 0.14346 0.00088 0.00000 0.02723 0.02788 0.17134 X37 1.89566 -0.00002 0.00000 -0.00799 -0.00929 1.88637 Y37 6.53244 0.00017 0.00000 0.00365 0.00454 6.53698 Z37 -2.14679 -0.00012 0.00000 -0.00018 -0.00066 -2.14745 X38 2.21940 0.00009 0.00000 0.00031 0.00132 2.22072 Y38 -5.99034 -0.00021 0.00000 -0.00234 -0.00166 -5.99200 Z38 1.23401 0.00014 0.00000 -0.00464 -0.00616 1.22785 X39 5.24553 0.00009 0.00000 0.00382 0.00466 5.25019 Y39 -1.39862 0.00000 0.00000 -0.00150 -0.00060 -1.39921 Z39 1.91930 0.00008 0.00000 -0.00639 -0.00863 1.91067 X40 -0.57335 0.00021 0.00000 0.00996 0.01060 -0.56276 Y40 5.23879 0.00000 0.00000 -0.00113 -0.00083 5.23796 Z40 3.01700 0.00033 0.00000 0.00898 0.00927 3.02627 X41 0.92089 -0.00027 0.00000 0.01089 0.01235 0.93323 Y41 4.69221 0.00035 0.00000 -0.01087 -0.01060 4.68161 Z41 5.20514 -0.00034 0.00000 0.00299 0.00271 5.20785 X42 2.92517 0.00017 0.00000 0.01359 0.01489 2.94006 Y42 4.60633 -0.00013 0.00000 -0.00282 -0.00234 4.60400 Z42 4.73706 -0.00001 0.00000 0.00386 0.00288 4.73994 X43 0.60355 -0.00015 0.00000 0.00249 0.00432 0.60787 Y43 6.13578 0.00004 0.00000 -0.01907 -0.01893 6.11685 Z43 6.63476 -0.00020 0.00000 0.00841 0.00835 6.64311 X44 0.29083 -0.00012 0.00000 0.01851 0.02037 0.31120 Y44 2.87625 -0.00051 0.00000 -0.01985 -0.01969 2.85656 Z44 5.92348 0.00012 0.00000 -0.00649 -0.00668 5.91680 X45 -0.08844 -0.00006 0.00000 0.00742 0.00768 -0.08076 Y45 6.85620 0.00009 0.00000 0.00195 0.00233 6.85853 Z45 2.34042 0.00003 0.00000 0.01631 0.01655 2.35697 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.057926 0.001800 NO RMS Displacement 0.010585 0.001200 NO Predicted change in Energy=-6.663174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238957 1.349870 0.079446 2 6 0 -1.550378 1.704399 -0.514488 3 1 0 -1.485514 1.571477 -1.596736 4 1 0 -1.702371 2.773058 -0.363849 5 6 0 -2.749832 0.923581 0.029825 6 1 0 -2.613570 0.759883 1.101236 7 6 0 -2.854306 -1.518237 0.115708 8 1 0 -2.751618 -1.291032 1.184437 9 6 0 -1.649100 -2.381489 -0.294143 10 1 0 -1.698270 -2.571478 -1.372662 11 6 0 -0.318119 -1.706781 0.010013 12 6 0 0.918326 -2.569666 -0.215051 13 1 0 0.762732 -3.236996 -1.064502 14 6 0 1.984010 -1.551231 -0.593017 15 1 0 2.823774 -1.970107 -1.133474 16 6 0 1.170294 -0.590172 -1.445261 17 1 0 1.094831 -1.069029 -2.426029 18 6 0 1.543445 0.860883 -1.662969 19 1 0 1.048591 1.196154 -2.572953 20 1 0 2.615099 0.981043 -1.806338 21 6 0 1.080276 1.774521 -0.512609 22 1 0 1.824028 1.792573 0.275513 23 8 0 -0.131323 -0.573142 -0.856479 24 1 0 -0.332443 -1.345963 1.044610 25 1 0 -0.188065 0.699711 0.935766 26 8 0 -2.824121 -0.321644 -0.639984 27 6 0 -4.176314 -2.231587 -0.120587 28 1 0 -4.262227 -3.123049 0.499245 29 1 0 -5.001669 -1.568360 0.135242 30 1 0 -4.275416 -2.517446 -1.170018 31 6 0 -4.038963 1.690279 -0.190194 32 1 0 -4.880750 1.109362 0.182237 33 1 0 -4.016558 2.647461 0.332032 34 1 0 -4.185827 1.877554 -1.252609 35 8 0 -1.625879 -3.592939 0.434164 36 1 0 -2.296064 -4.181972 0.090669 37 17 0 0.998225 3.459218 -1.136380 38 1 0 1.175155 -3.170831 0.649750 39 35 0 2.778282 -0.740432 1.011082 40 8 0 -0.297799 2.771808 1.601432 41 6 0 0.493847 2.477400 2.755876 42 1 0 1.555814 2.436331 2.508266 43 1 0 0.321672 3.236898 3.515382 44 1 0 0.164680 1.511627 3.131034 45 1 0 -0.042735 3.629378 1.247254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482658 0.000000 3 H 2.100619 1.092308 0.000000 4 H 2.088912 1.089874 1.735175 0.000000 5 C 2.547289 1.531223 2.159623 2.161647 0.000000 6 H 2.651590 2.152453 3.034839 2.651346 1.092376 7 C 3.881676 3.533095 3.788455 4.469020 2.445561 8 H 3.809046 3.647180 4.187110 4.473805 2.497527 9 C 4.006384 4.093016 4.165267 5.155293 3.498579 10 H 4.428903 4.363652 4.154461 5.438913 3.910012 11 C 3.058464 3.664657 3.832940 4.703709 3.582238 12 C 4.097413 4.944876 4.983629 5.952721 5.071304 13 H 4.832322 5.483647 5.334725 6.533636 5.553923 14 C 3.716204 4.805954 4.774553 5.686950 5.377907 15 H 4.676938 5.746160 5.597088 6.601207 6.386845 16 C 2.841563 3.678784 3.427679 4.553347 4.453619 17 H 3.729272 4.282876 3.783937 5.180594 4.978268 18 C 2.540093 3.406211 3.111900 3.984902 4.615378 19 H 2.952393 3.354137 2.741451 3.864525 4.612675 20 H 3.440617 4.420783 4.148201 4.892100 5.670740 21 C 1.507060 2.631589 2.792819 2.960123 3.960816 22 H 2.119040 3.466769 3.808840 3.715592 4.662157 23 O 2.141382 2.705156 2.642197 3.729333 3.143614 24 H 2.864925 3.635775 4.100943 4.563638 3.467620 25 H 1.076374 2.229021 2.976057 2.877654 2.726444 26 O 3.161426 2.396460 2.508216 3.303294 1.415892 27 C 5.326315 4.747914 4.886995 5.588027 3.465914 28 H 6.030749 5.629034 5.843102 6.485512 4.345447 29 H 5.585929 4.800469 5.022118 5.475615 3.360305 30 H 5.728028 5.067497 4.968393 5.938005 3.950658 31 C 3.824739 2.509665 2.917631 2.581129 1.515946 32 H 4.649156 3.454109 3.860819 3.628799 2.144424 33 H 4.002227 2.772726 3.359178 2.419812 2.160483 34 H 4.198881 2.742334 2.739306 2.785565 2.148670 35 O 5.145944 5.382140 5.551166 6.416275 4.671800 36 H 5.901956 5.964195 6.050330 6.995105 5.126039 37 Cl 2.730970 3.156187 3.153483 2.891511 4.673053 38 H 4.770922 5.705423 5.883480 6.681119 5.705615 39 Br 3.786956 5.200178 5.506867 5.857584 5.855924 40 O 2.083701 2.680566 3.616592 2.415606 3.449400 41 C 2.995264 3.933404 4.866600 3.826679 4.512999 42 H 3.209481 4.395588 5.181572 4.356398 5.193233 43 H 3.959904 4.700317 5.672151 4.400038 5.189863 44 H 3.082414 4.033412 5.007847 4.158280 4.296240 45 H 2.568742 3.013680 3.795372 2.466441 4.016447 6 7 8 9 10 6 H 0.000000 7 C 2.493802 0.000000 8 H 2.057238 1.097428 0.000000 9 C 3.570084 1.538084 2.142625 0.000000 10 H 4.249224 2.158931 3.047595 1.096228 0.000000 11 C 3.541792 2.545381 2.733868 1.522909 2.136423 12 C 5.029194 3.930350 4.130612 2.575527 2.861230 13 H 5.662586 4.174924 4.603820 2.672504 2.567957 14 C 5.417516 4.890059 5.064900 3.738735 3.899734 15 H 6.481627 5.831401 6.076088 4.569498 4.568122 16 C 4.756567 4.415353 4.773668 3.533111 3.487048 17 H 5.434957 4.717828 5.280143 3.714383 3.341907 18 C 4.993176 5.306988 5.584444 4.751737 4.730126 19 H 5.205903 5.461632 5.894545 5.026932 4.814664 20 H 5.986809 6.313086 6.550474 5.637087 5.604786 21 C 4.156740 5.168943 5.192397 4.976910 5.229504 22 H 4.630393 5.733569 5.592074 5.459846 5.845340 23 O 3.430911 3.041873 3.398036 2.426929 2.591353 24 H 3.105050 2.693015 2.423835 2.144332 3.034893 25 H 2.431888 3.563794 3.255257 3.625065 4.279046 26 O 2.060553 1.415563 2.067240 2.396506 2.620326 27 C 3.589416 1.520661 2.148835 2.537598 2.797127 28 H 4.261176 2.169046 2.471379 2.829807 3.222133 29 H 3.472301 2.148037 2.498090 3.476388 3.767289 30 H 4.319863 2.161265 3.060966 2.771855 2.585666 31 C 2.136626 3.433885 3.526341 4.722451 5.003963 32 H 2.471193 3.318912 3.361472 4.780852 5.108275 33 H 2.474470 4.330205 4.223553 5.593505 5.959679 34 H 3.043315 3.895721 4.246891 5.049068 5.098651 35 O 4.513045 2.432043 2.670014 1.413712 2.076835 36 H 5.054105 2.721717 3.124322 1.951507 2.256631 37 Cl 5.033726 6.417537 6.481696 6.467732 6.610311 38 H 5.478028 4.387804 4.386237 3.080651 3.564539 39 Br 5.597422 5.756103 5.559946 4.898815 5.392075 40 O 3.108189 5.210335 4.764638 5.654705 6.273536 41 C 3.917109 5.843435 5.215701 6.124021 6.880506 42 H 4.708926 6.388435 5.848053 6.429336 7.122416 43 H 4.536448 6.652513 5.948157 7.068430 7.855595 44 H 3.521913 5.233215 4.488756 5.493449 6.358113 45 H 3.855453 5.973548 5.617154 6.409901 6.932198 11 12 13 14 15 11 C 0.000000 12 C 1.524474 0.000000 13 H 2.159718 1.091378 0.000000 14 C 2.384877 1.521759 2.134390 0.000000 15 H 3.353864 2.198569 2.420261 1.082939 0.000000 16 C 2.362206 2.344207 2.704952 1.520556 2.176105 17 H 2.887466 2.677964 2.581497 2.093583 2.339206 18 C 3.585692 3.775700 4.214296 2.675293 3.151843 19 H 4.119059 4.445006 4.691478 3.513301 3.904944 20 H 4.373477 4.244853 4.666203 2.877992 3.034070 21 C 3.787889 4.357377 5.051804 3.447293 4.177021 22 H 4.111540 4.482196 5.312114 3.458463 4.140351 23 O 1.439041 2.345059 2.817575 2.345358 3.280372 24 H 1.095804 2.156066 3.037066 2.844277 3.885269 25 H 2.581692 3.638311 4.516940 3.481641 4.525578 26 O 2.936178 4.386351 4.641660 4.963085 5.904209 27 C 3.895914 5.106718 5.127962 6.215759 7.077821 28 H 4.219140 5.258761 5.263886 6.532925 7.362503 29 H 4.687268 6.014288 6.119808 7.023558 7.937796 30 H 4.208307 5.281065 5.090366 6.359789 7.120353 31 C 5.042298 6.536242 6.935324 6.851704 7.834881 32 H 5.364505 6.879125 7.231464 7.403019 8.400829 33 H 5.722025 7.202139 7.708357 7.381839 8.382112 34 H 5.422254 6.848844 7.119146 7.089324 7.997074 35 O 2.334038 2.818075 2.842210 4.272583 4.989037 36 H 3.169438 3.609057 3.403473 5.070231 5.709957 37 Cl 5.452938 6.099400 6.700740 5.135331 5.728020 38 H 2.186910 1.084086 1.764407 2.195864 2.709165 39 Br 3.394653 2.882523 3.821430 1.965044 2.472507 40 O 4.752977 5.771474 6.658653 5.358257 6.301562 41 C 5.070150 5.871922 6.879092 5.446608 6.351057 42 H 5.188282 5.734357 6.751318 5.069710 5.855484 43 H 6.094006 6.927361 7.942367 6.524454 7.415207 44 H 4.509103 5.331155 6.364716 5.153602 6.113860 45 H 5.484633 6.441283 7.289725 5.859437 6.725993 16 17 18 19 20 16 C 0.000000 17 H 1.094031 0.000000 18 C 1.514000 2.123223 0.000000 19 H 2.116001 2.270415 1.088741 0.000000 20 H 2.164845 2.626410 1.087858 1.757248 0.000000 21 C 2.543564 3.427414 1.540321 2.140218 2.158478 22 H 3.010964 4.002352 2.168983 3.011773 2.370333 23 O 1.428692 2.052522 2.347701 2.732927 3.295536 24 H 3.004813 3.762863 3.964859 4.632103 4.714962 25 H 3.029559 4.009480 3.126904 3.753250 3.931414 26 O 4.083617 4.371124 4.639019 4.586718 5.713361 27 C 5.747628 5.869546 6.682661 6.712909 7.699743 28 H 6.301496 6.440054 7.365644 7.503246 8.334080 29 H 6.445772 6.631497 7.209251 7.182096 8.263434 30 H 5.783244 5.702195 6.746499 6.641092 7.753937 31 C 5.823401 6.242481 5.832687 5.639583 6.884147 32 H 6.492480 6.874300 6.688558 6.538783 7.756201 33 H 6.367455 6.895325 6.171348 6.016724 7.164388 34 H 5.900408 6.159920 5.833230 5.441208 6.882074 35 O 4.513030 4.685412 5.854837 6.255474 6.627750 36 H 5.222619 5.246174 6.576280 6.870650 7.373933 37 Cl 4.064797 4.709305 2.706642 2.680996 3.033888 38 H 3.323989 3.726183 4.662513 5.428849 5.034270 39 Br 2.939698 3.841317 3.352548 4.425777 3.305747 40 O 4.768704 5.736888 4.206914 4.660572 4.827495 41 C 5.245677 6.307970 4.820890 5.508698 5.249057 42 H 4.993868 6.070199 4.458855 5.254912 4.675014 43 H 6.322548 7.378290 5.826964 6.462265 6.218472 44 H 5.135299 6.197250 5.030599 5.780682 5.537483 45 H 5.150308 6.071416 4.318557 4.658921 4.837580 21 22 23 24 25 21 C 0.000000 22 H 1.083803 0.000000 23 O 2.664158 3.271301 0.000000 24 H 3.762728 3.884879 2.061999 0.000000 25 H 2.204925 2.383023 2.198981 2.053648 0.000000 26 O 4.433333 5.187806 2.713168 3.177349 3.236502 27 C 6.620749 7.235666 4.433275 4.113072 5.061079 28 H 7.317949 7.826614 5.040275 4.347259 5.603824 29 H 6.970266 7.609578 5.068949 4.762151 5.381056 30 H 6.894680 7.607171 4.588261 4.671616 5.611673 31 C 5.130073 5.882347 4.564719 4.947908 4.132605 32 H 6.038135 6.740142 5.144590 5.240172 4.770420 33 H 5.239577 5.903090 5.184583 5.479773 4.337694 34 H 5.318839 6.201671 4.754138 5.524205 4.707271 35 O 6.085169 6.397716 3.608134 2.663555 4.554751 36 H 6.873385 7.259787 4.313565 3.578932 5.384113 37 Cl 1.798340 2.335187 4.196922 5.442165 3.649103 38 H 5.081002 5.019609 3.274691 2.399773 4.113547 39 Br 3.395562 2.804955 3.461440 3.169290 3.298317 40 O 2.713455 2.686840 4.154242 4.155392 2.179160 41 C 3.394250 2.896648 4.769251 4.269577 2.634005 42 H 3.128867 2.339134 4.819218 4.473650 2.920568 43 H 4.351866 3.852259 5.816767 5.247399 3.653980 44 H 3.766106 3.314568 4.509339 3.572970 2.367031 45 H 2.792627 2.793373 4.700501 4.987886 2.949762 26 27 28 29 30 26 O 0.000000 27 C 2.397099 0.000000 28 H 3.348710 1.089163 0.000000 29 H 2.626212 1.089280 1.759640 0.000000 30 H 2.684910 1.092173 1.775773 1.769721 0.000000 31 C 2.392903 3.924888 4.867576 3.413420 4.326767 32 H 2.636958 3.427809 4.289099 2.680863 3.917750 33 H 3.343996 4.902601 5.778157 4.333857 5.385112 34 H 2.658200 4.262231 5.299138 3.803426 4.396689 35 O 3.645675 2.943763 2.678686 3.947687 3.278739 36 H 3.964193 2.717346 2.270253 3.762081 2.877119 37 Cl 5.399227 7.758412 8.583348 7.930466 7.970755 38 H 5.076956 5.487606 5.439674 6.402014 5.783355 39 Br 5.855623 7.202126 7.450342 7.872750 7.594053 40 O 4.579923 6.560655 7.188939 6.566062 7.174858 41 C 5.511390 7.229039 7.686198 7.310033 7.943992 42 H 6.058196 7.845867 8.294123 8.041727 8.489578 43 H 6.310809 7.959679 8.399889 7.928040 8.729186 44 H 5.149213 6.590062 6.928494 6.719542 7.378817 45 H 5.187326 7.301259 7.997431 7.269393 7.844887 31 32 33 34 35 31 C 0.000000 32 H 1.088474 0.000000 33 H 1.090606 1.770597 0.000000 34 H 1.088745 1.769695 1.769886 0.000000 35 O 5.841677 5.724446 6.683440 6.270951 0.000000 36 H 6.131876 5.889584 7.046951 6.487947 0.956083 37 Cl 5.421962 6.467064 5.288027 5.421214 7.686706 38 H 7.177946 7.430518 7.804316 7.605609 2.840853 39 Br 7.336637 7.922719 7.622911 7.776693 5.278851 40 O 4.286716 5.077527 3.931413 4.905303 6.605779 41 C 5.463081 6.114035 5.123250 6.190889 6.836125 42 H 6.256182 6.971414 5.985976 6.886425 7.125810 43 H 5.927770 6.534635 5.413076 6.700679 7.741676 44 H 5.360325 5.857779 5.158225 6.186852 6.044485 45 H 4.668640 5.557979 4.194409 5.146203 7.438369 36 37 38 39 40 36 H 0.000000 37 Cl 8.411051 0.000000 38 H 3.658461 6.868706 0.000000 39 Br 6.200027 5.041553 2.933840 0.000000 40 O 7.391246 3.106094 6.195986 4.706018 0.000000 41 C 7.696373 4.045741 6.066503 4.314787 1.430427 42 H 8.030172 3.826310 5.919396 3.718576 2.090640 43 H 8.580258 4.705958 7.071017 5.303358 2.064766 44 H 6.907687 4.764318 5.394741 4.049305 2.035099 45 H 8.211721 2.606580 6.934198 5.206644 0.962250 41 42 43 44 45 41 C 0.000000 42 H 1.091226 0.000000 43 H 1.087811 1.782779 0.000000 44 H 1.087112 1.782743 1.774523 0.000000 45 H 1.972540 2.359846 2.330502 2.841922 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343979 1.268437 0.072210 2 6 0 -0.778132 2.118719 -0.392721 3 1 0 -0.858091 2.020458 -1.477657 4 1 0 -0.499260 3.157567 -0.217080 5 6 0 -2.135177 1.825047 0.252902 6 1 0 -1.983663 1.573509 1.305070 7 6 0 -3.153106 -0.397523 0.321971 8 1 0 -2.884056 -0.274756 1.378800 9 6 0 -2.405022 -1.632531 -0.207962 10 1 0 -2.611423 -1.740654 -1.279141 11 6 0 -0.897285 -1.525223 -0.022309 12 6 0 -0.105064 -2.780088 -0.371190 13 1 0 -0.572190 -3.299847 -1.209492 14 6 0 1.232840 -2.223694 -0.836152 15 1 0 1.802557 -2.903760 -1.457191 16 6 0 0.778618 -0.988798 -1.598257 17 1 0 0.446175 -1.358568 -2.572760 18 6 0 1.656338 0.222022 -1.834306 19 1 0 1.253059 0.760365 -2.690408 20 1 0 2.677400 -0.065200 -2.075906 21 6 0 1.671956 1.189652 -0.635957 22 1 0 2.428861 0.889560 0.079352 23 8 0 -0.365405 -0.508063 -0.890254 24 1 0 -0.688013 -1.233137 1.012909 25 1 0 0.214106 0.609055 0.913002 26 8 0 -2.732418 0.731987 -0.420353 27 6 0 -4.661685 -0.547039 0.202625 28 1 0 -5.028840 -1.367145 0.818173 29 1 0 -5.148633 0.366485 0.541572 30 1 0 -4.948152 -0.726278 -0.835957 31 6 0 -3.049181 3.031085 0.162566 32 1 0 -4.014881 2.794964 0.605786 33 1 0 -2.621452 3.884076 0.690651 34 1 0 -3.200753 3.308023 -0.879403 35 8 0 -2.784422 -2.794712 0.501948 36 1 0 -3.654110 -3.070643 0.216292 37 17 0 2.185778 2.806957 -1.231219 38 1 0 -0.025901 -3.472347 0.459323 39 35 0 2.405029 -1.846827 0.695299 40 8 0 0.955997 2.536497 1.608202 41 6 0 1.668350 1.912713 2.680381 42 1 0 2.610578 1.484784 2.334177 43 1 0 1.861196 2.645621 3.460759 44 1 0 1.028698 1.126900 3.074277 45 1 0 1.487961 3.249288 1.240957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2789046 0.2288509 0.1560700 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2535.2602410351 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2535.2134593231 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.25D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000694 -0.000270 -0.000563 Ang= -0.11 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23520000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2227 1656. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2139 1129. Error on total polarization charges = 0.01597 SCF Done: E(RwB97XD) = -3883.72675931 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035510 0.000006086 -0.000100597 2 6 0.000321402 -0.000082797 -0.000110540 3 1 -0.000034548 0.000023958 0.000002185 4 1 0.000062617 -0.000047009 0.000017838 5 6 0.000881817 0.000119908 -0.000799176 6 1 0.000477669 -0.000300974 0.001258402 7 6 -0.000345202 0.000112692 0.000535275 8 1 -0.000100575 -0.000108189 -0.001092010 9 6 -0.000123082 0.000022987 0.000027344 10 1 0.000000446 0.000052019 0.000004191 11 6 -0.000051485 0.000040438 0.000036849 12 6 0.000045899 0.000075942 -0.000002237 13 1 -0.000035347 -0.000051641 -0.000129050 14 6 0.000057232 -0.000033450 -0.000008648 15 1 -0.000021048 -0.000007265 -0.000089738 16 6 0.000027938 0.000034379 -0.000012856 17 1 -0.000030776 0.000079507 -0.000011609 18 6 0.000003334 0.000034726 0.000010288 19 1 0.000039584 0.000028228 0.000065094 20 1 0.000001325 -0.000008246 -0.000001835 21 6 0.000085772 0.000126468 0.000145656 22 1 -0.000244011 -0.000046727 -0.000275882 23 8 0.000004351 0.000081889 0.000018828 24 1 0.000029501 0.000019897 0.000083302 25 1 0.000033139 0.000070612 -0.000048226 26 8 -0.000062705 -0.000813726 -0.000026948 27 6 0.000517120 0.000802478 -0.000153045 28 1 -0.000085070 -0.000464553 0.000088801 29 1 0.000249547 -0.000065524 0.000008962 30 1 0.000195255 0.000233958 0.000552693 31 6 -0.000597808 0.000648373 0.000859922 32 1 -0.000488720 0.000173538 -0.000096549 33 1 0.000000356 -0.000359743 0.000060614 34 1 -0.000619848 0.000307215 -0.001316672 35 8 0.000502087 0.000446179 0.000509050 36 1 -0.000528866 -0.000519355 -0.000309013 37 17 0.000005000 -0.000404596 0.000235080 38 1 0.000063036 -0.000087116 0.000032308 39 35 0.000039534 -0.000020705 0.000022907 40 8 -0.000279473 -0.000410426 -0.000079746 41 6 0.000310660 -0.000300571 0.000064391 42 1 -0.000498882 0.000034746 0.000122602 43 1 0.000118972 -0.000003994 0.000251130 44 1 -0.000019989 0.000255143 -0.000149949 45 1 0.000058332 0.000305241 -0.000199387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316672 RMS 0.000327005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 30 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00004 0.00093 0.00129 0.00186 Eigenvalues --- 0.00237 0.00262 0.00306 0.00331 0.00351 Eigenvalues --- 0.00413 0.00491 0.00531 0.00643 0.00751 Eigenvalues --- 0.00841 0.00895 0.00993 0.01136 0.01268 Eigenvalues --- 0.01379 0.01568 0.01756 0.01884 0.02165 Eigenvalues --- 0.02369 0.02535 0.02629 0.02786 0.03129 Eigenvalues --- 0.03199 0.03338 0.04023 0.04096 0.04225 Eigenvalues --- 0.04599 0.04914 0.04954 0.05024 0.05141 Eigenvalues --- 0.05370 0.05558 0.05629 0.05755 0.05916 Eigenvalues --- 0.06126 0.06163 0.06324 0.06417 0.06500 Eigenvalues --- 0.06824 0.07091 0.07408 0.07951 0.08253 Eigenvalues --- 0.09102 0.09297 0.09596 0.09896 0.10089 Eigenvalues --- 0.10530 0.10806 0.11249 0.11365 0.11784 Eigenvalues --- 0.12773 0.13097 0.13427 0.13483 0.14084 Eigenvalues --- 0.14837 0.14921 0.15848 0.16245 0.17486 Eigenvalues --- 0.18152 0.18538 0.19154 0.19199 0.19597 Eigenvalues --- 0.20963 0.23668 0.24140 0.25410 0.27687 Eigenvalues --- 0.29758 0.30923 0.32390 0.34554 0.35742 Eigenvalues --- 0.38172 0.40613 0.44435 0.49074 0.49809 Eigenvalues --- 0.51507 0.53026 0.57166 0.58532 0.61190 Eigenvalues --- 0.63540 0.65929 0.67480 0.68463 0.72845 Eigenvalues --- 0.73210 0.73538 0.75687 0.76661 0.78878 Eigenvalues --- 0.80997 0.81124 0.81975 0.83525 0.84051 Eigenvalues --- 0.84244 0.84893 0.85395 0.86327 0.87354 Eigenvalues --- 0.87877 0.89063 0.91106 0.92029 0.93036 Eigenvalues --- 0.95592 0.98911 1.18490 1.20301 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54367 0.45205 -0.26718 -0.21484 -0.21119 Z43 Z45 X4 Z23 Z3 1 -0.19693 -0.16297 -0.14970 -0.13702 0.13053 RFO step: Lambda0=4.241522648D-07 Lambda=-3.41346702D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 TrRot= 0.002171 -0.000565 -0.000306 2.047557 -0.000651 -2.047526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.45156 0.00004 0.00000 -0.01062 -0.00849 -0.46005 Y1 2.55088 0.00001 0.00000 -0.00290 -0.00357 2.54731 Z1 0.15013 -0.00010 0.00000 0.00057 0.00187 0.15200 X2 -2.92979 0.00032 0.00000 -0.00136 0.00042 -2.92938 Y2 3.22085 -0.00008 0.00000 0.00235 0.00227 3.22311 Z2 -0.97224 -0.00011 0.00000 -0.01562 -0.01319 -0.98543 X3 -2.80721 -0.00003 0.00000 0.01357 0.01474 -2.79247 Y3 2.96966 0.00002 0.00000 0.01025 0.01135 2.98101 Z3 -3.01739 0.00000 0.00000 -0.01488 -0.01262 -3.03002 X4 -3.21702 0.00006 0.00000 -0.00205 -0.00025 -3.21726 Y4 5.24032 -0.00005 0.00000 0.00212 0.00186 5.24218 Z4 -0.68758 0.00002 0.00000 -0.00920 -0.00551 -0.69309 X5 -5.19643 0.00088 0.00000 -0.01075 -0.00863 -5.20506 Y5 1.74532 0.00012 0.00000 0.00477 0.00403 1.74934 Z5 0.05636 -0.00080 0.00000 -0.03440 -0.03214 0.02422 X6 -4.93893 0.00048 0.00000 -0.02925 -0.02651 -4.96544 Y6 1.43597 -0.00030 0.00000 0.01731 0.01540 1.45137 Z6 2.08103 0.00126 0.00000 -0.02623 -0.02421 2.05682 X7 -5.39386 -0.00035 0.00000 0.01524 0.01757 -5.37629 Y7 -2.86905 0.00011 0.00000 0.01412 0.01325 -2.85581 Z7 0.21866 0.00054 0.00000 0.01573 0.01538 0.23404 X8 -5.19980 -0.00010 0.00000 0.04037 0.04329 -5.15652 Y8 -2.43970 -0.00011 0.00000 0.04308 0.04106 -2.39864 Z8 2.23826 -0.00109 0.00000 0.00071 0.00056 2.23882 X9 -3.11635 -0.00012 0.00000 0.00597 0.00812 -3.10822 Y9 -4.50036 0.00002 0.00000 0.00099 0.00064 -4.49973 Z9 -0.55585 0.00003 0.00000 0.01841 0.01643 -0.53942 X10 -3.20926 0.00000 0.00000 -0.00602 -0.00447 -3.21373 Y10 -4.85939 0.00005 0.00000 -0.01500 -0.01418 -4.87357 Z10 -2.59395 0.00000 0.00000 0.02220 0.02003 -2.57392 X11 -0.60116 -0.00005 0.00000 0.01238 0.01465 -0.58651 Y11 -3.22535 0.00004 0.00000 -0.00241 -0.00301 -3.22835 Z11 0.01892 0.00004 0.00000 -0.00183 -0.00383 0.01509 X12 1.73538 0.00005 0.00000 0.00887 0.01107 1.74645 Y12 -4.85597 0.00008 0.00000 -0.00204 -0.00230 -4.85827 Z12 -0.40639 0.00000 0.00000 -0.02165 -0.02528 -0.43167 X13 1.44135 -0.00004 0.00000 -0.00101 0.00074 1.44210 Y13 -6.11704 -0.00005 0.00000 0.00468 0.00534 -6.11170 Z13 -2.01162 -0.00013 0.00000 -0.02599 -0.03026 -2.04188 X14 3.74923 0.00006 0.00000 0.00513 0.00705 3.75628 Y14 -2.93140 -0.00003 0.00000 0.00094 0.00116 -2.93025 Z14 -1.12064 -0.00001 0.00000 -0.02424 -0.02736 -1.14800 X15 5.33616 -0.00002 0.00000 -0.00050 0.00114 5.33730 Y15 -3.72296 -0.00001 0.00000 0.00506 0.00592 -3.71704 Z15 -2.14196 -0.00009 0.00000 -0.03567 -0.03972 -2.18168 X16 2.21154 0.00003 0.00000 -0.00255 -0.00116 2.21037 Y16 -1.11526 0.00003 0.00000 0.00760 0.00869 -1.10657 Z16 -2.73115 -0.00001 0.00000 -0.00995 -0.01155 -2.74270 X17 2.06893 -0.00003 0.00000 -0.00885 -0.00799 2.06094 Y17 -2.02017 0.00008 0.00000 0.01803 0.02019 -1.99998 Z17 -4.58453 -0.00001 0.00000 -0.01449 -0.01657 -4.60110 X18 2.91669 0.00000 0.00000 -0.00525 -0.00407 2.91262 Y18 1.62683 0.00003 0.00000 0.01110 0.01244 1.63927 Z18 -3.14256 0.00001 0.00000 0.00354 0.00331 -3.13924 X19 1.98155 0.00004 0.00000 -0.00748 -0.00683 1.97472 Y19 2.26040 0.00003 0.00000 0.02083 0.02313 2.28354 Z19 -4.86218 0.00007 0.00000 0.00807 0.00849 -4.85368 X20 4.94182 0.00000 0.00000 -0.00555 -0.00446 4.93736 Y20 1.85390 -0.00001 0.00000 0.01464 0.01620 1.87010 Z20 -3.41348 0.00000 0.00000 0.00288 0.00218 -3.41131 X21 2.04143 0.00009 0.00000 -0.00375 -0.00197 2.03946 Y21 3.35336 0.00013 0.00000 -0.00399 -0.00394 3.34942 Z21 -0.96869 0.00015 0.00000 0.01503 0.01605 -0.95264 X22 3.44691 -0.00024 0.00000 -0.00839 -0.00617 3.44074 Y22 3.38747 -0.00005 0.00000 -0.02291 -0.02368 3.36379 Z22 0.52064 -0.00028 0.00000 0.01792 0.01854 0.53918 X23 -0.24816 0.00000 0.00000 0.00119 0.00291 -0.24525 Y23 -1.08308 0.00008 0.00000 -0.00115 -0.00078 -1.08387 Z23 -1.61851 0.00002 0.00000 -0.00225 -0.00311 -1.62162 X24 -0.62823 0.00003 0.00000 0.02763 0.03047 -0.59775 Y24 -2.54350 0.00002 0.00000 -0.00429 -0.00601 -2.54951 Z24 1.97403 0.00008 0.00000 -0.00015 -0.00175 1.97228 X25 -0.35539 0.00003 0.00000 -0.02218 -0.01952 -0.37491 Y25 1.32226 0.00007 0.00000 -0.00817 -0.00977 1.31249 Z25 1.76834 -0.00005 0.00000 -0.00322 -0.00265 1.76569 X26 -5.33681 -0.00006 0.00000 0.00336 0.00519 -5.33163 Y26 -0.60782 -0.00081 0.00000 -0.00805 -0.00807 -0.61589 Z26 -1.20939 -0.00003 0.00000 -0.01402 -0.01309 -1.22249 X27 -7.89209 0.00052 0.00000 0.00915 0.01141 -7.88068 Y27 -4.21709 0.00080 0.00000 0.02189 0.02117 -4.19592 Z27 -0.22788 -0.00015 0.00000 0.06501 0.06463 -0.16324 X28 -8.05444 -0.00009 0.00000 0.01592 0.01858 -8.03586 Y28 -5.90171 -0.00046 0.00000 0.02423 0.02282 -5.87888 Z28 0.94344 0.00009 0.00000 0.07741 0.07611 1.01954 X29 -9.45178 0.00025 0.00000 0.02581 0.02818 -9.42361 Y29 -2.96377 -0.00007 0.00000 0.03306 0.03201 -2.93176 Z29 0.25557 0.00001 0.00000 0.07618 0.07700 0.33257 X30 -8.07937 0.00020 0.00000 -0.02391 -0.02223 -8.10159 Y30 -4.75728 0.00023 0.00000 0.01000 0.01042 -4.74687 Z30 -2.21101 0.00055 0.00000 0.07460 0.07397 -2.13705 X31 -7.63253 -0.00060 0.00000 -0.01044 -0.00850 -7.64103 Y31 3.19416 0.00065 0.00000 0.00331 0.00275 3.19691 Z31 -0.35942 0.00086 0.00000 -0.06931 -0.06549 -0.42491 X32 -9.22328 -0.00049 0.00000 -0.01841 -0.01623 -9.23951 Y32 2.09639 0.00017 0.00000 0.00103 0.00003 2.09642 Z32 0.34438 -0.00010 0.00000 -0.09111 -0.08745 0.25693 X33 -7.59020 0.00000 0.00000 -0.02843 -0.02625 -7.61644 Y33 5.00298 -0.00036 0.00000 0.00535 0.00422 5.00720 Z33 0.62745 0.00006 0.00000 -0.06579 -0.06093 0.56652 X34 -7.91007 -0.00062 0.00000 0.00935 0.01068 -7.89939 Y34 3.54806 0.00031 0.00000 0.00896 0.00955 3.55762 Z34 -2.36709 -0.00132 0.00000 -0.07908 -0.07497 -2.44206 X35 -3.07247 0.00050 0.00000 0.00486 0.00750 -3.06497 Y35 -6.78967 0.00045 0.00000 0.01524 0.01408 -6.77559 Z35 0.82045 0.00051 0.00000 0.04007 0.03677 0.85722 X36 -4.33893 -0.00053 0.00000 0.00262 0.00511 -4.33382 Y36 -7.90278 -0.00052 0.00000 0.00972 0.00890 -7.89388 Z36 0.17134 -0.00031 0.00000 0.04014 0.03656 0.20790 X37 1.88637 0.00000 0.00000 0.01338 0.01472 1.90109 Y37 6.53698 -0.00040 0.00000 0.00455 0.00526 6.54223 Z37 -2.14745 0.00024 0.00000 0.04204 0.04495 -2.10250 X38 2.22072 0.00006 0.00000 0.01828 0.02099 2.24171 Y38 -5.99200 -0.00009 0.00000 -0.00927 -0.01046 -6.00246 Z38 1.22785 0.00003 0.00000 -0.02937 -0.03382 1.19403 X39 5.25019 0.00004 0.00000 0.01963 0.02241 5.27260 Y39 -1.39921 -0.00002 0.00000 -0.01078 -0.01227 -1.41148 Z39 1.91067 0.00002 0.00000 -0.02458 -0.02727 1.88339 X40 -0.56276 -0.00028 0.00000 -0.01799 -0.01508 -0.57783 Y40 5.23796 -0.00041 0.00000 -0.01484 -0.01718 5.22078 Z40 3.02627 -0.00008 0.00000 0.00952 0.01240 3.03867 X41 0.93323 0.00031 0.00000 -0.02920 -0.02562 0.90762 Y41 4.68161 -0.00030 0.00000 -0.03693 -0.04048 4.64112 Z41 5.20785 0.00006 0.00000 0.01430 0.01640 5.22425 X42 2.94006 -0.00050 0.00000 -0.02984 -0.02639 2.91368 Y42 4.60400 0.00003 0.00000 -0.05778 -0.06101 4.54299 Z42 4.73994 0.00012 0.00000 0.01948 0.02094 4.76087 X43 0.60787 0.00012 0.00000 -0.01506 -0.01109 0.59678 Y43 6.11685 0.00000 0.00000 -0.03979 -0.04418 6.07267 Z43 6.64311 0.00025 0.00000 0.02049 0.02352 6.66663 X44 0.31120 -0.00002 0.00000 -0.05303 -0.04918 0.26202 Y44 2.85656 0.00026 0.00000 -0.02931 -0.03330 2.82327 Z44 5.91680 -0.00015 0.00000 0.00572 0.00697 5.92377 X45 -0.08076 0.00006 0.00000 0.00147 0.00414 -0.07662 Y45 6.85853 0.00031 0.00000 -0.01799 -0.01993 6.83860 Z45 2.35697 -0.00020 0.00000 0.01606 0.01973 2.37670 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.087446 0.001800 NO RMS Displacement 0.025728 0.001200 NO Predicted change in Energy=-1.192973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243448 1.347980 0.080437 2 6 0 -1.550159 1.705598 -0.521468 3 1 0 -1.477711 1.577480 -1.603417 4 1 0 -1.702503 2.774042 -0.366766 5 6 0 -2.754398 0.925713 0.012816 6 1 0 -2.627597 0.768034 1.088423 7 6 0 -2.845008 -1.511228 0.123848 8 1 0 -2.728711 -1.269304 1.184730 9 6 0 -1.644801 -2.381152 -0.285450 10 1 0 -1.700633 -2.578981 -1.362060 11 6 0 -0.310365 -1.708372 0.007988 12 6 0 0.924182 -2.570883 -0.228429 13 1 0 0.763124 -3.234172 -1.080514 14 6 0 1.987738 -1.550620 -0.607494 15 1 0 2.824376 -1.966975 -1.154493 16 6 0 1.169680 -0.585572 -1.451376 17 1 0 1.090605 -1.058345 -2.434797 18 6 0 1.541291 0.867464 -1.661216 19 1 0 1.044978 1.208396 -2.568458 20 1 0 2.612739 0.989616 -1.805186 21 6 0 1.079233 1.772435 -0.504117 22 1 0 1.820764 1.780043 0.285322 23 8 0 -0.129782 -0.573557 -0.858125 24 1 0 -0.316318 -1.349143 1.043683 25 1 0 -0.198396 0.694540 0.934362 26 8 0 -2.821377 -0.325917 -0.646913 27 6 0 -4.170278 -2.220385 -0.086384 28 1 0 -4.252395 -3.110971 0.539518 29 1 0 -4.986759 -1.551420 0.175987 30 1 0 -4.287179 -2.511935 -1.130877 31 6 0 -4.043460 1.691733 -0.224850 32 1 0 -4.889338 1.109377 0.135963 33 1 0 -4.030447 2.649695 0.299792 34 1 0 -4.180175 1.882610 -1.292284 35 8 0 -1.621911 -3.585488 0.453619 36 1 0 -2.293361 -4.177261 0.110018 37 17 0 1.006012 3.462002 -1.112595 38 1 0 1.186264 -3.176364 0.631855 39 35 0 2.790141 -0.746924 0.996649 40 8 0 -0.305777 2.762718 1.607995 41 6 0 0.480289 2.455977 2.764556 42 1 0 1.541851 2.404046 2.519344 43 1 0 0.315801 3.213517 3.527828 44 1 0 0.138655 1.494008 3.134724 45 1 0 -0.040545 3.618830 1.257695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482455 0.000000 3 H 2.100343 1.091914 0.000000 4 H 2.088656 1.090281 1.735395 0.000000 5 C 2.547106 1.530971 2.160310 2.160297 0.000000 6 H 2.652647 2.152126 3.037011 2.645267 1.094473 7 C 3.865886 3.527186 3.793819 4.462013 2.441151 8 H 3.774409 3.626312 4.176475 4.450717 2.488401 9 C 4.000512 4.094654 4.175611 5.156158 3.500789 10 H 4.430035 4.368851 4.169427 5.444765 3.909423 11 C 3.057943 3.670504 3.841373 4.708558 3.593288 12 C 4.100762 4.949396 4.986843 5.957083 5.080978 13 H 4.832920 5.483168 5.333551 6.533558 5.556345 14 C 3.722006 4.809061 4.773491 5.690213 5.385617 15 H 4.682470 5.746744 5.592196 6.602302 6.391633 16 C 2.842887 3.675828 3.422074 4.551134 4.452666 17 H 3.727801 4.274791 3.772932 5.173528 4.971050 18 C 2.539595 3.399787 3.101909 3.979050 4.610718 19 H 2.948928 3.342471 2.726076 3.853226 4.601972 20 H 3.441192 4.414779 4.137400 4.886157 5.667042 21 C 1.507100 2.630298 2.790060 2.959753 3.959910 22 H 2.118874 3.466925 3.806350 3.718422 4.662214 23 O 2.141524 2.706540 2.645626 3.731126 3.145626 24 H 2.864896 3.647397 4.113526 4.572913 3.490257 25 H 1.076198 2.229112 2.975996 2.877429 2.726872 26 O 3.158589 2.399747 2.518582 3.307583 1.416441 27 C 5.308582 4.740006 4.896435 5.577887 3.451447 28 H 6.013706 5.623799 5.854282 6.477397 4.337768 29 H 5.560094 4.785900 5.026899 5.458071 3.338600 30 H 5.719963 5.064607 4.983946 5.933461 3.933811 31 C 3.827722 2.510921 2.914887 2.582946 1.518207 32 H 4.652344 3.455114 3.857947 3.630394 2.146361 33 H 4.010478 2.778060 3.359807 2.424682 2.163971 34 H 4.203333 2.746357 2.737374 2.791074 2.156798 35 O 5.136004 5.380663 5.559536 6.412733 4.672020 36 H 5.893328 5.963150 6.059554 6.992642 5.124681 37 Cl 2.730121 3.157276 3.156138 2.892335 4.673328 38 H 4.776801 5.714167 5.890011 6.689510 5.721805 39 Br 3.798780 5.211309 5.511602 5.868556 5.874313 40 O 2.082978 2.683393 3.618201 2.418812 3.451801 41 C 2.992649 3.934939 4.866694 3.830265 4.514087 42 H 3.201693 4.392595 5.176691 4.358023 5.189018 43 H 3.959481 4.706637 5.676529 4.408465 5.197642 44 H 3.081557 4.032940 5.006954 4.157978 4.294068 45 H 2.565904 3.017418 3.797172 2.472782 4.020896 6 7 8 9 10 6 H 0.000000 7 C 2.484493 0.000000 8 H 2.042118 1.094315 0.000000 9 C 3.573624 1.537788 2.138340 0.000000 10 H 4.250487 2.158151 3.042752 1.096057 0.000000 11 C 3.559422 2.544937 2.725050 1.522977 2.137249 12 C 5.049515 3.931127 4.127318 2.576610 2.859167 13 H 5.676172 4.175840 4.602711 2.675420 2.564886 14 C 5.436323 4.887929 5.053325 3.740165 3.902688 15 H 6.498843 5.829561 6.065928 4.571687 4.570924 16 C 4.764676 4.410883 4.755417 3.536212 3.495762 17 H 5.438176 4.716017 5.266180 3.721821 3.354714 18 C 4.994999 5.299457 5.558605 4.753674 4.741049 19 H 5.201394 5.456818 5.870787 5.033080 4.830942 20 H 5.990257 6.305743 6.524829 5.639000 5.615729 21 C 4.157594 5.155235 5.157985 4.971968 5.234361 22 H 4.632175 5.712089 5.550240 5.445315 5.840820 23 O 3.439185 3.035779 3.378128 2.427064 2.596776 24 H 3.134717 2.695672 2.417831 2.143946 3.035857 25 H 2.435190 3.539336 3.212764 3.611082 4.271558 26 O 2.060502 1.414070 2.062398 2.395617 2.616066 27 C 3.562398 1.517709 2.144389 2.538406 2.802693 28 H 4.241220 2.170875 2.475814 2.830681 3.226531 29 H 3.431917 2.142762 2.489164 3.474200 3.770954 30 H 4.293914 2.157685 3.055322 2.777411 2.597722 31 C 2.140694 3.437562 3.533160 4.727116 5.002108 32 H 2.477734 3.323703 3.380288 4.784183 5.100579 33 H 2.476000 4.330069 4.223290 5.598503 5.960607 34 H 3.052956 3.912319 4.263439 5.061769 5.104782 35 O 4.513041 2.430488 2.669127 1.413214 2.077485 36 H 5.052221 2.722543 3.130616 1.950137 2.252297 37 Cl 5.030413 6.410317 6.450667 6.469422 6.624321 38 H 5.505657 4.391116 4.389712 3.080379 3.559035 39 Br 5.626314 5.753334 5.546709 4.897264 5.393236 40 O 3.104765 5.188160 4.723024 5.642474 6.269018 41 C 3.913762 5.811167 5.164421 6.100522 6.865580 42 H 4.701954 6.349198 5.788989 6.396855 7.099969 43 H 4.538136 6.625784 5.903799 7.048786 7.844109 44 H 3.516609 5.196062 4.433977 5.467648 6.339817 45 H 3.853379 5.955512 5.579015 6.399588 6.930503 11 12 13 14 15 11 C 0.000000 12 C 1.524443 0.000000 13 H 2.159926 1.091760 0.000000 14 C 2.384320 1.521769 2.134895 0.000000 15 H 3.353333 2.198418 2.420748 1.082831 0.000000 16 C 2.362405 2.344639 2.705163 1.520747 2.175875 17 H 2.890060 2.680210 2.583708 2.094330 2.338964 18 C 3.584661 3.775703 4.214994 2.675214 3.152320 19 H 4.120990 4.446715 4.693594 3.513736 3.904937 20 H 4.371644 4.244354 4.667612 2.877132 3.034736 21 C 3.782757 4.354820 5.049581 3.446557 4.177523 22 H 4.097274 4.471952 5.303438 3.452291 4.137685 23 O 1.438946 2.344497 2.815245 2.345498 3.279710 24 H 1.096242 2.156330 3.038213 2.841770 3.882995 25 H 2.577730 3.643522 4.518741 3.492456 4.536974 26 O 2.940282 4.386823 4.636227 4.962765 5.901291 27 C 3.894867 5.108477 5.133664 6.216213 7.080272 28 H 4.217749 5.261025 5.272107 6.533728 7.366077 29 H 4.682042 6.011828 6.121405 7.018365 7.934526 30 H 4.213997 5.289250 5.101933 6.369665 7.132444 31 C 5.054791 6.545790 6.935412 6.858179 7.836935 32 H 5.378018 6.890146 7.231636 7.410971 8.404202 33 H 5.737325 7.216772 7.713848 7.394888 8.391495 34 H 5.437029 6.857102 7.117760 7.092190 7.993875 35 O 2.332875 2.824394 2.857513 4.277408 4.997508 36 H 3.168296 3.612143 3.413047 5.073646 5.716257 37 Cl 5.451726 6.097881 6.700654 5.132766 5.725556 38 H 2.187260 1.084150 1.764822 2.195767 2.708703 39 Br 3.393372 2.882612 3.822278 1.965465 2.473279 40 O 4.748756 5.773435 6.658326 5.364092 6.308659 41 C 5.056244 5.867225 6.873307 5.449399 6.357373 42 H 5.162325 5.716791 6.734605 5.061158 5.852160 43 H 6.083285 6.923791 7.937859 6.526352 7.419877 44 H 4.498148 5.333966 6.365051 5.166533 6.130977 45 H 5.478472 6.438309 7.285378 5.857992 6.725150 16 17 18 19 20 16 C 0.000000 17 H 1.094022 0.000000 18 C 1.514411 2.123743 0.000000 19 H 2.117012 2.271136 1.088875 0.000000 20 H 2.165368 2.628202 1.087956 1.757362 0.000000 21 C 2.542769 3.426510 1.539918 2.140284 2.158060 22 H 3.006021 3.998577 2.167928 3.012089 2.371122 23 O 1.428528 2.051891 2.348187 2.735079 3.295733 24 H 3.002757 3.763485 3.959865 4.630518 4.707995 25 H 3.033491 4.010656 3.129447 3.752303 3.936327 26 O 4.079598 4.363093 4.635282 4.582047 5.709802 27 C 5.748997 5.877266 6.681086 6.716853 7.698551 28 H 6.303983 6.450385 7.364643 7.508569 8.333217 29 H 6.440723 6.632772 7.200121 7.178469 8.254349 30 H 5.795766 5.721336 6.758154 6.658783 7.766879 31 C 5.819562 6.229398 5.825118 5.623016 6.877165 32 H 6.488775 6.860578 6.681419 6.522255 7.750068 33 H 6.369840 6.888592 6.169778 6.005343 7.163708 34 H 5.893911 6.142937 5.822525 5.420832 6.870530 35 O 4.519014 4.699696 5.857231 6.263112 6.630689 36 H 5.227890 5.258797 6.579595 6.879247 7.377970 37 Cl 4.065023 4.710510 2.705390 2.683243 3.028851 38 H 3.324504 3.728204 4.662270 5.430292 5.032831 39 Br 2.940196 3.841904 3.351137 4.424800 3.301109 40 O 4.769462 5.735378 4.206112 4.656524 4.828190 41 C 5.244079 6.305253 4.820431 5.506031 5.251675 42 H 4.984270 6.060965 4.454006 5.249971 4.674288 43 H 6.320970 7.375773 5.825115 6.458864 6.217933 44 H 5.140037 6.200022 5.035969 5.781806 5.547811 45 H 5.145941 6.065473 4.311874 4.650592 4.830519 21 22 23 24 25 21 C 0.000000 22 H 1.083115 0.000000 23 O 2.662840 3.263668 0.000000 24 H 3.753331 3.864458 2.062330 0.000000 25 H 2.205316 2.382557 2.196768 2.049999 0.000000 26 O 4.431504 5.182046 2.711203 3.190679 3.228280 27 C 6.608666 7.213471 4.430940 4.109638 5.031356 28 H 7.305004 7.801916 5.038632 4.341765 5.574291 29 H 6.950310 7.579773 5.061208 4.754664 5.343022 30 H 6.895435 7.598266 4.595177 4.674241 5.591496 31 C 5.130934 5.887036 4.566120 4.974705 4.137956 32 H 6.039303 6.745188 5.145275 5.270749 4.776449 33 H 5.246398 5.915503 5.190887 5.508070 4.348554 34 H 5.319278 6.205693 4.756778 5.552510 4.714237 35 O 6.076247 6.377245 3.608165 2.655935 4.536094 36 H 6.866618 7.241976 4.313358 3.574728 5.366830 37 Cl 1.797288 2.333876 4.200062 5.435550 3.646845 38 H 5.078631 5.008856 3.275151 2.401268 4.122219 39 Br 3.395095 2.798435 3.463552 3.164643 3.318592 40 O 2.712919 2.690221 4.152523 4.150417 2.177767 41 C 3.392667 2.898338 4.761731 4.251462 2.629237 42 H 3.123182 2.336243 4.802893 4.440360 2.909131 43 H 4.349268 3.851443 5.811804 5.233395 3.651809 44 H 3.768736 3.321205 4.504412 3.558505 2.365236 45 H 2.786945 2.791258 4.696890 4.980222 2.946343 26 27 28 29 30 26 O 0.000000 27 C 2.392224 0.000000 28 H 3.348427 1.091623 0.000000 29 H 2.620668 1.087655 1.761716 0.000000 30 H 2.676092 1.090703 1.774901 1.766322 0.000000 31 C 2.396358 3.916621 4.867636 3.401254 4.307099 32 H 2.636176 3.413766 4.287178 2.662881 3.883475 33 H 3.348487 4.887367 5.769922 4.310363 5.362382 34 H 2.672158 4.276547 5.319452 3.820859 4.398810 35 O 3.643446 2.940966 2.674320 3.941663 3.281280 36 H 3.960379 2.718594 2.271400 3.762151 2.878965 37 Cl 5.405006 7.754779 8.578129 7.918848 7.981611 38 H 5.081484 5.488378 5.439835 6.399567 5.788545 39 Br 5.862395 7.196630 7.442782 7.861353 7.598032 40 O 4.577392 6.529670 7.156652 6.524878 7.153666 41 C 5.502550 7.184984 7.638063 7.255932 7.910961 42 H 6.042818 7.797666 8.240657 7.984973 8.453909 43 H 6.308561 7.919263 8.354494 7.877602 8.698952 44 H 5.135630 6.537518 6.871844 6.655721 7.336956 45 H 5.188602 7.277202 7.971555 7.236478 7.831057 31 32 33 34 35 31 C 0.000000 32 H 1.088501 0.000000 33 H 1.092296 1.771189 0.000000 34 H 1.092950 1.772199 1.773568 0.000000 35 O 5.845791 5.728765 6.685971 6.284345 0.000000 36 H 6.133520 5.889679 7.047043 6.499889 0.958698 37 Cl 5.423938 6.469071 5.293449 5.424325 7.682846 38 H 7.195993 7.451605 7.827343 7.621954 2.843413 39 Br 7.357799 7.947391 7.651343 7.793521 5.274328 40 O 4.298442 5.090132 3.949347 4.919062 6.585174 41 C 5.475849 6.128273 5.143864 6.205371 6.801396 42 H 6.263680 6.979747 6.003105 6.895070 7.081747 43 H 5.949923 6.559392 5.443160 6.724478 7.709213 44 H 5.368046 5.866960 5.172414 6.196911 6.007428 45 H 4.683479 5.573727 4.216174 5.162693 7.419533 36 37 38 39 40 36 H 0.000000 37 Cl 8.410647 0.000000 38 H 3.658128 6.866112 0.000000 39 Br 6.196396 5.034588 2.933884 0.000000 40 O 7.372770 3.100225 6.200945 4.719749 0.000000 41 C 7.664174 4.039897 6.063834 4.326602 1.431651 42 H 7.989200 3.820651 5.901698 3.715567 2.091156 43 H 8.550600 4.698049 7.069296 5.311715 2.067690 44 H 6.872179 4.760780 5.401315 4.077195 2.034219 45 H 8.195815 2.595795 6.933354 5.209677 0.962282 41 42 43 44 45 41 C 0.000000 42 H 1.090752 0.000000 43 H 1.087891 1.781988 0.000000 44 H 1.085875 1.782084 1.772745 0.000000 45 H 1.973354 2.360389 2.333402 2.840813 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318903 1.274948 0.074491 2 6 0 -0.809084 2.110651 -0.401868 3 1 0 -0.876306 2.012385 -1.487272 4 1 0 -0.545306 3.153156 -0.222094 5 6 0 -2.168279 1.801361 0.231219 6 1 0 -2.021925 1.561405 1.288987 7 6 0 -3.138410 -0.436861 0.323016 8 1 0 -2.856195 -0.300698 1.371509 9 6 0 -2.378870 -1.665938 -0.203540 10 1 0 -2.590129 -1.782466 -1.272713 11 6 0 -0.871597 -1.539965 -0.025447 12 6 0 -0.063567 -2.782238 -0.382897 13 1 0 -0.525185 -3.303083 -1.224068 14 6 0 1.266091 -2.204846 -0.845939 15 1 0 1.844246 -2.873411 -1.471463 16 6 0 0.794481 -0.971928 -1.601034 17 1 0 0.468211 -1.339757 -2.578343 18 6 0 1.655607 0.253026 -1.827730 19 1 0 1.247763 0.790873 -2.682149 20 1 0 2.681653 -0.018014 -2.067346 21 6 0 1.653235 1.212660 -0.623386 22 1 0 2.406815 0.914644 0.095252 23 8 0 -0.357311 -0.512563 -0.891773 24 1 0 -0.661602 -1.248998 1.010404 25 1 0 0.189523 0.613443 0.913462 26 8 0 -2.743313 0.690602 -0.433502 27 6 0 -4.643838 -0.603649 0.226539 28 1 0 -4.996557 -1.429334 0.847406 29 1 0 -5.133491 0.304944 0.569602 30 1 0 -4.943518 -0.786462 -0.806129 31 6 0 -3.100513 2.994520 0.120483 32 1 0 -4.069094 2.745769 0.550375 33 1 0 -2.694252 3.857759 0.652348 34 1 0 -3.243200 3.268611 -0.927875 35 8 0 -2.740406 -2.826682 0.516972 36 1 0 -3.607654 -3.117027 0.229428 37 17 0 2.156904 2.837337 -1.203892 38 1 0 0.026279 -3.478605 0.443168 39 35 0 2.434223 -1.820320 0.687248 40 8 0 0.904051 2.546628 1.616967 41 6 0 1.613051 1.923952 2.693636 42 1 0 2.557825 1.499045 2.352175 43 1 0 1.800477 2.655121 3.477072 44 1 0 0.973014 1.137755 3.082698 45 1 0 1.436015 3.261383 1.253476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2790339 0.2289285 0.1560262 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2535.3580351623 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2535.3112429881 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.09D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000685 0.000974 -0.006933 Ang= -0.81 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23452848. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2223 1659. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2790 2789. Error on total polarization charges = 0.01596 SCF Done: E(RwB97XD) = -3883.72680061 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182832 -0.000076769 -0.000026683 2 6 0.000119384 0.000169155 0.000161297 3 1 -0.000070590 -0.000011995 -0.000249411 4 1 0.000114221 -0.000248208 -0.000073286 5 6 0.000218018 0.000285940 0.000048864 6 1 0.000024152 0.000167535 0.000004746 7 6 0.000590802 -0.000337592 -0.000352678 8 1 -0.000077774 0.000171762 0.000888964 9 6 0.000052702 0.000448290 -0.000064572 10 1 0.000091925 -0.000110288 -0.000076739 11 6 -0.000147772 0.000208067 0.000041209 12 6 -0.000051303 -0.000053753 -0.000054005 13 1 0.000013580 0.000096240 0.000030152 14 6 -0.000022404 0.000023252 -0.000027240 15 1 0.000088506 -0.000010329 -0.000065455 16 6 0.000145738 0.000086965 -0.000048745 17 1 0.000055560 0.000051003 0.000021636 18 6 -0.000027246 -0.000139461 -0.000081753 19 1 0.000074453 -0.000033665 0.000094779 20 1 -0.000027072 -0.000035248 0.000001029 21 6 -0.000061223 -0.000060833 0.000032855 22 1 0.000068540 -0.000010395 0.000057807 23 8 -0.000051906 0.000133980 -0.000007018 24 1 0.000048609 -0.000092953 -0.000083064 25 1 0.000003911 0.000031365 -0.000022073 26 8 0.000106765 0.001024865 -0.000218098 27 6 0.000045713 -0.001818244 0.000769035 28 1 0.000040409 0.001024129 -0.000556424 29 1 -0.000688530 0.000388801 0.000418417 30 1 0.000185746 -0.000016028 -0.000458379 31 6 -0.000345453 0.001416612 -0.000807288 32 1 -0.000411345 0.000129383 -0.000081927 33 1 0.000170884 -0.001318561 -0.000478985 34 1 0.000075711 -0.000367688 0.001269045 35 8 -0.001533195 -0.001625742 -0.000789825 36 1 0.001407676 0.000832091 0.000932781 37 17 0.000001196 -0.000006060 0.000003524 38 1 0.000019463 -0.000057546 0.000015165 39 35 -0.000034351 -0.000122646 -0.000108576 40 8 0.000048310 -0.000363011 0.000444291 41 6 0.000009471 0.000236132 -0.000422109 42 1 -0.000251812 -0.000025979 0.000024654 43 1 -0.000066506 0.000158733 -0.000053975 44 1 -0.000154886 -0.000510820 0.000111887 45 1 0.000019088 0.000369513 -0.000163831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818244 RMS 0.000445165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 31 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00002 0.00085 0.00184 0.00194 Eigenvalues --- 0.00250 0.00296 0.00312 0.00323 0.00367 Eigenvalues --- 0.00407 0.00485 0.00533 0.00646 0.00761 Eigenvalues --- 0.00847 0.00891 0.00984 0.01140 0.01276 Eigenvalues --- 0.01390 0.01586 0.01759 0.01888 0.02174 Eigenvalues --- 0.02388 0.02541 0.02648 0.02822 0.03133 Eigenvalues --- 0.03201 0.03368 0.04029 0.04102 0.04237 Eigenvalues --- 0.04604 0.04917 0.04962 0.05033 0.05145 Eigenvalues --- 0.05378 0.05560 0.05634 0.05758 0.05923 Eigenvalues --- 0.06131 0.06159 0.06329 0.06416 0.06507 Eigenvalues --- 0.06824 0.07108 0.07411 0.07952 0.08254 Eigenvalues --- 0.09106 0.09298 0.09597 0.09897 0.10090 Eigenvalues --- 0.10530 0.10806 0.11249 0.11363 0.11788 Eigenvalues --- 0.12775 0.13097 0.13429 0.13483 0.14086 Eigenvalues --- 0.14846 0.14920 0.15848 0.16244 0.17489 Eigenvalues --- 0.18159 0.18539 0.19153 0.19219 0.19594 Eigenvalues --- 0.20959 0.23671 0.24141 0.25409 0.27689 Eigenvalues --- 0.29755 0.30937 0.32393 0.34556 0.35747 Eigenvalues --- 0.38173 0.40616 0.44443 0.49074 0.49820 Eigenvalues --- 0.51510 0.53030 0.57166 0.58532 0.61192 Eigenvalues --- 0.63545 0.65930 0.67483 0.68464 0.72847 Eigenvalues --- 0.73211 0.73539 0.75692 0.76680 0.78883 Eigenvalues --- 0.80999 0.81114 0.81977 0.83530 0.84051 Eigenvalues --- 0.84241 0.84893 0.85405 0.86323 0.87368 Eigenvalues --- 0.87869 0.89065 0.91106 0.92029 0.93034 Eigenvalues --- 0.95592 0.98911 1.18668 1.20330 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54360 0.45173 -0.26766 -0.21493 -0.21116 Z43 Z45 X4 Z23 Z3 1 -0.19728 -0.16341 -0.14913 -0.13741 0.13036 RFO step: Lambda0=1.934040214D-07 Lambda=-2.61263587D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 TrRot= 0.001820 -0.000032 -0.000090 -1.242121 0.000644 1.242136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.46005 0.00018 0.00000 -0.00912 -0.00731 -0.46736 Y1 2.54731 -0.00008 0.00000 -0.00351 -0.00364 2.54367 Z1 0.15200 -0.00003 0.00000 -0.00859 -0.00703 0.14498 X2 -2.92938 0.00012 0.00000 -0.00157 0.00000 -2.92938 Y2 3.22311 0.00017 0.00000 0.00715 0.00769 3.23080 Z2 -0.98543 0.00016 0.00000 -0.01884 -0.01636 -1.00179 X3 -2.79247 -0.00007 0.00000 0.00319 0.00434 -2.78813 Y3 2.98101 -0.00001 0.00000 0.00288 0.00467 2.98567 Z3 -3.03002 -0.00025 0.00000 -0.01881 -0.01650 -3.04651 X4 -3.21726 0.00011 0.00000 0.00791 0.00950 -3.20776 Y4 5.24218 -0.00025 0.00000 0.00832 0.00867 5.25085 Z4 -0.69309 -0.00007 0.00000 -0.02313 -0.01935 -0.71244 X5 -5.20506 0.00022 0.00000 -0.00922 -0.00742 -5.21248 Y5 1.74934 0.00029 0.00000 0.01728 0.01717 1.76651 Z5 0.02422 0.00005 0.00000 -0.02081 -0.01874 0.00547 X6 -4.96544 0.00002 0.00000 -0.02568 -0.02345 -4.98889 Y6 1.45137 0.00017 0.00000 0.04211 0.04076 1.49213 Z6 2.05682 0.00000 0.00000 -0.01657 -0.01472 2.04210 X7 -5.37629 0.00059 0.00000 0.01501 0.01692 -5.35936 Y7 -2.85581 -0.00034 0.00000 0.01574 0.01547 -2.84034 Z7 0.23404 -0.00035 0.00000 0.02697 0.02626 0.26030 X8 -5.15652 -0.00008 0.00000 0.03173 0.03406 -5.12246 Y8 -2.39864 0.00017 0.00000 0.03133 0.02984 -2.36879 Z8 2.23882 0.00089 0.00000 0.02629 0.02582 2.26463 X9 -3.10822 0.00005 0.00000 0.00490 0.00668 -3.10154 Y9 -4.49973 0.00045 0.00000 0.00645 0.00670 -4.49303 Z9 -0.53942 -0.00006 0.00000 0.01600 0.01382 -0.52561 X10 -3.21373 0.00009 0.00000 -0.01160 -0.01024 -3.22397 Y10 -4.87357 -0.00011 0.00000 -0.00187 -0.00040 -4.87396 Z10 -2.57392 -0.00008 0.00000 0.01882 0.01642 -2.55750 X11 -0.58651 -0.00015 0.00000 0.01148 0.01335 -0.57315 Y11 -3.22835 0.00021 0.00000 0.00223 0.00219 -3.22617 Z11 0.01509 0.00004 0.00000 -0.00696 -0.00890 0.00620 X12 1.74645 -0.00005 0.00000 0.00670 0.00850 1.75495 Y12 -4.85827 -0.00005 0.00000 -0.00070 -0.00043 -4.85869 Z12 -0.43167 -0.00005 0.00000 -0.02340 -0.02682 -0.45849 X13 1.44210 0.00001 0.00000 -0.00076 0.00072 1.44282 Y13 -6.11170 0.00010 0.00000 0.00960 0.01085 -6.10085 Z13 -2.04188 0.00003 0.00000 -0.02995 -0.03406 -2.07593 X14 3.75628 -0.00002 0.00000 0.00728 0.00890 3.76518 Y14 -2.93025 0.00002 0.00000 0.00022 0.00096 -2.92929 Z14 -1.14800 -0.00003 0.00000 -0.01942 -0.02208 -1.17007 X15 5.33730 0.00009 0.00000 0.00683 0.00825 5.34555 Y15 -3.71704 -0.00001 0.00000 0.00364 0.00503 -3.71201 Z15 -2.18168 -0.00007 0.00000 -0.02510 -0.02856 -2.21024 X16 2.21037 0.00015 0.00000 0.00516 0.00642 2.21680 Y16 -1.10657 0.00009 0.00000 0.00744 0.00912 -1.09745 Z16 -2.74270 -0.00005 0.00000 -0.01084 -0.01206 -2.75477 X17 2.06094 0.00006 0.00000 0.00552 0.00641 2.06735 Y17 -1.99998 0.00005 0.00000 0.01650 0.01931 -1.98067 Z17 -4.60110 0.00002 0.00000 -0.01589 -0.01762 -4.61872 X18 2.91262 -0.00003 0.00000 0.00371 0.00485 2.91747 Y18 1.63927 -0.00014 0.00000 0.01002 0.01194 1.65121 Z18 -3.13924 -0.00008 0.00000 0.00344 0.00375 -3.13549 X19 1.97472 0.00007 0.00000 0.00672 0.00749 1.98222 Y19 2.28354 -0.00003 0.00000 0.01844 0.02139 2.30493 Z19 -4.85368 0.00009 0.00000 0.00457 0.00547 -4.84821 X20 4.93736 -0.00003 0.00000 0.00400 0.00508 4.94244 Y20 1.87010 -0.00004 0.00000 0.01230 0.01441 1.88452 Z20 -3.41131 0.00000 0.00000 0.00890 0.00893 -3.40237 X21 2.03946 -0.00006 0.00000 -0.00210 -0.00053 2.03893 Y21 3.34942 -0.00006 0.00000 -0.00149 -0.00091 3.34850 Z21 -0.95264 0.00003 0.00000 0.01071 0.01224 -0.94040 X22 3.44074 0.00007 0.00000 -0.00902 -0.00713 3.43361 Y22 3.36379 -0.00001 0.00000 -0.01400 -0.01432 3.34947 Z22 0.53918 0.00006 0.00000 0.01813 0.01937 0.55855 X23 -0.24525 -0.00005 0.00000 0.00351 0.00501 -0.24025 Y23 -1.08387 0.00013 0.00000 0.00103 0.00199 -1.08187 Z23 -1.62162 -0.00001 0.00000 -0.01109 -0.01179 -1.63342 X24 -0.59775 0.00005 0.00000 0.02890 0.03117 -0.56659 Y24 -2.54951 -0.00009 0.00000 0.00156 0.00032 -2.54919 Z24 1.97228 -0.00008 0.00000 -0.00667 -0.00819 1.96408 X25 -0.37491 0.00000 0.00000 -0.02235 -0.02018 -0.39510 Y25 1.31249 0.00003 0.00000 -0.00930 -0.01040 1.30209 Z25 1.76569 -0.00002 0.00000 -0.01298 -0.01219 1.75350 X26 -5.33163 0.00011 0.00000 0.00825 0.00983 -5.32180 Y26 -0.61589 0.00102 0.00000 0.00446 0.00509 -0.61080 Z26 -1.22249 -0.00022 0.00000 0.00585 0.00649 -1.21600 X27 -7.88068 0.00005 0.00000 0.00537 0.00723 -7.87345 Y27 -4.19592 -0.00182 0.00000 0.01562 0.01553 -4.18039 Z27 -0.16324 0.00077 0.00000 0.06254 0.06154 -0.10170 X28 -8.03586 0.00004 0.00000 0.01789 0.02002 -8.01584 Y28 -5.87888 0.00102 0.00000 0.02265 0.02183 -5.85705 Z28 1.01954 -0.00056 0.00000 0.07299 0.07100 1.09054 X29 -9.42361 -0.00069 0.00000 0.01543 0.01738 -9.40623 Y29 -2.93176 0.00039 0.00000 0.02205 0.02163 -2.91013 Z29 0.33257 0.00042 0.00000 0.08069 0.08078 0.41335 X30 -8.10159 0.00019 0.00000 -0.02011 -0.01865 -8.12024 Y30 -4.74687 -0.00002 0.00000 0.01042 0.01153 -4.73534 Z30 -2.13705 -0.00046 0.00000 0.06345 0.06216 -2.07489 X31 -7.64103 -0.00035 0.00000 -0.01065 -0.00897 -7.65000 Y31 3.19691 0.00142 0.00000 0.00265 0.00280 3.19971 Z31 -0.42491 -0.00081 0.00000 -0.06018 -0.05673 -0.48163 X32 -9.23951 -0.00041 0.00000 -0.01654 -0.01470 -9.25421 Y32 2.09642 0.00013 0.00000 0.01833 0.01803 2.11445 Z32 0.25693 -0.00008 0.00000 -0.04619 -0.04307 0.21386 X33 -7.61644 0.00017 0.00000 -0.01515 -0.01331 -7.62975 Y33 5.00720 -0.00132 0.00000 0.01788 0.01745 5.02465 Z33 0.56652 -0.00048 0.00000 -0.10127 -0.09672 0.46981 X34 -7.89939 0.00008 0.00000 0.00005 0.00130 -7.89809 Y34 3.55762 -0.00037 0.00000 -0.04452 -0.04314 3.51448 Z34 -2.44206 0.00127 0.00000 -0.06389 -0.06020 -2.50226 X35 -3.06497 -0.00153 0.00000 0.01328 0.01539 -3.04958 Y35 -6.77559 -0.00163 0.00000 0.00991 0.00929 -6.76630 Z35 0.85722 -0.00079 0.00000 0.02241 0.01883 0.87605 X36 -4.33382 0.00141 0.00000 0.00584 0.00783 -4.32599 Y36 -7.89388 0.00083 0.00000 0.01184 0.01159 -7.88229 Z36 0.20790 0.00093 0.00000 0.04583 0.04183 0.24974 X37 1.90109 0.00000 0.00000 0.00992 0.01121 1.91230 Y37 6.54223 -0.00001 0.00000 0.00741 0.00867 6.55090 Z37 -2.10250 0.00000 0.00000 0.03054 0.03404 -2.06846 X38 2.24171 0.00002 0.00000 0.01064 0.01279 2.25450 Y38 -6.00246 -0.00006 0.00000 -0.01036 -0.01106 -6.01352 Z38 1.19403 0.00002 0.00000 -0.03122 -0.03545 1.15859 X39 5.27260 -0.00003 0.00000 0.01220 0.01443 5.28703 Y39 -1.41148 -0.00012 0.00000 -0.01276 -0.01386 -1.42534 Z39 1.88339 -0.00011 0.00000 -0.01387 -0.01592 1.86747 X40 -0.57783 0.00005 0.00000 -0.02297 -0.02060 -0.59843 Y40 5.22078 -0.00036 0.00000 -0.01897 -0.02087 5.19991 Z40 3.03867 0.00044 0.00000 0.00677 0.00998 3.04864 X41 0.90762 0.00001 0.00000 -0.03584 -0.03300 0.87462 Y41 4.64112 0.00024 0.00000 -0.04894 -0.05215 4.58897 Z41 5.22425 -0.00042 0.00000 0.00743 0.00996 5.23421 X42 2.91368 -0.00025 0.00000 -0.03734 -0.03459 2.87908 Y42 4.54299 -0.00003 0.00000 -0.07894 -0.08184 4.46115 Z42 4.76087 0.00002 0.00000 0.00807 0.01010 4.77097 X43 0.59678 -0.00007 0.00000 -0.01364 -0.01053 0.58625 Y43 6.07267 0.00016 0.00000 -0.04995 -0.05404 6.01863 Z43 6.66663 -0.00005 0.00000 0.01325 0.01671 6.68334 X44 0.26202 -0.00015 0.00000 -0.06456 -0.06155 0.20047 Y44 2.82327 -0.00051 0.00000 -0.04049 -0.04413 2.77914 Z44 5.92377 0.00011 0.00000 0.00219 0.00376 5.92753 X45 -0.07662 0.00002 0.00000 -0.00509 -0.00288 -0.07949 Y45 6.83860 0.00037 0.00000 -0.01927 -0.02076 6.81784 Z45 2.37670 -0.00016 0.00000 0.01971 0.02379 2.40049 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.096715 0.001800 NO RMS Displacement 0.025740 0.001200 NO Predicted change in Energy=-8.935030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247315 1.346053 0.076718 2 6 0 -1.550160 1.709668 -0.530124 3 1 0 -1.475417 1.579950 -1.612146 4 1 0 -1.697476 2.778631 -0.377006 5 6 0 -2.758325 0.934799 0.002897 6 1 0 -2.640008 0.789601 1.080635 7 6 0 -2.836053 -1.503043 0.137745 8 1 0 -2.710687 -1.253511 1.198393 9 6 0 -1.641267 -2.377609 -0.278139 10 1 0 -1.706052 -2.579190 -1.353368 11 6 0 -0.303299 -1.707214 0.003280 12 6 0 0.928681 -2.571110 -0.242621 13 1 0 0.763505 -3.228429 -1.098535 14 6 0 1.992446 -1.550113 -0.619177 15 1 0 2.828741 -1.964312 -1.169607 16 6 0 1.173078 -0.580745 -1.457760 17 1 0 1.093994 -1.048127 -2.444120 18 6 0 1.543858 0.873782 -1.659232 19 1 0 1.048944 1.219715 -2.565563 20 1 0 2.615428 0.997244 -1.800459 21 6 0 1.078954 1.771951 -0.497640 22 1 0 1.816990 1.772465 0.295571 23 8 0 -0.127133 -0.572502 -0.864366 24 1 0 -0.299826 -1.348972 1.039349 25 1 0 -0.209077 0.689035 0.927911 26 8 0 -2.816177 -0.323221 -0.643477 27 6 0 -4.166451 -2.212166 -0.053817 28 1 0 -4.241801 -3.099419 0.577088 29 1 0 -4.977563 -1.539974 0.218733 30 1 0 -4.297048 -2.505831 -1.097984 31 6 0 -4.048208 1.693213 -0.254870 32 1 0 -4.897119 1.118917 0.113172 33 1 0 -4.037489 2.658929 0.248612 34 1 0 -4.179488 1.859782 -1.324140 35 8 0 -1.613769 -3.580570 0.463584 36 1 0 -2.289216 -4.171126 0.132155 37 17 0 1.011945 3.466587 -1.094581 38 1 0 1.193032 -3.182217 0.613097 39 35 0 2.797777 -0.754256 0.988222 40 8 0 -0.316676 2.751676 1.613273 41 6 0 0.462826 2.428380 2.769824 42 1 0 1.523546 2.360741 2.524688 43 1 0 0.310231 3.184920 3.536671 44 1 0 0.106082 1.470656 3.136712 45 1 0 -0.042066 3.607845 1.270285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482524 0.000000 3 H 2.101239 1.092331 0.000000 4 H 2.088327 1.089876 1.735430 0.000000 5 C 2.545536 1.531077 2.161120 2.160890 0.000000 6 H 2.653765 2.151473 3.038420 2.639948 1.093892 7 C 3.850018 3.524355 3.797143 4.460276 2.442805 8 H 3.752877 3.621466 4.177741 4.445970 2.494029 9 C 3.991828 4.096050 4.179636 5.157494 3.506971 10 H 4.424997 4.369936 4.173560 5.446064 3.910864 11 C 3.054663 3.676175 3.845634 4.712871 3.606575 12 C 4.102330 4.955034 4.988645 5.961081 5.093691 13 H 4.829997 5.482786 5.328891 6.531601 5.563175 14 C 3.726738 4.814993 4.775914 5.693171 5.397369 15 H 4.687639 5.751681 5.593157 6.603814 6.402727 16 C 2.843359 3.677298 3.421543 4.549012 4.459408 17 H 3.726370 4.273215 3.768400 5.168108 4.975968 18 C 2.538674 3.398020 3.101114 3.972253 4.612502 19 H 2.945827 3.337425 2.722346 3.842242 4.601463 20 H 3.441041 4.412871 4.136426 4.878596 5.668617 21 C 1.506740 2.630052 2.793527 2.955760 3.959302 22 H 2.119216 3.467479 3.810038 3.717015 4.660563 23 O 2.140312 2.710170 2.647658 3.732772 3.153930 24 H 2.862267 3.658122 4.122017 4.582204 3.511988 25 H 1.075948 2.228466 2.974767 2.878290 2.722998 26 O 3.147095 2.397558 2.521511 3.308169 1.415542 27 C 5.295054 4.738421 4.904101 5.577486 3.448105 28 H 5.997375 5.621224 5.860215 6.475751 4.336509 29 H 5.542975 4.782055 5.034985 5.455661 3.331082 30 H 5.711154 5.063427 4.991951 5.933223 3.926518 31 C 3.831091 2.513221 2.911063 2.592102 1.518365 32 H 4.655491 3.459039 3.859705 3.637670 2.149534 33 H 4.014799 2.773866 3.345270 2.425157 2.160847 34 H 4.205747 2.750702 2.733726 2.811002 2.153213 35 O 5.127230 5.383133 5.564060 6.415064 4.680898 36 H 5.883171 5.963938 6.064630 6.993464 5.129059 37 Cl 2.730265 3.157493 3.164529 2.886029 4.672189 38 H 4.782001 5.723861 5.894960 6.698287 5.738936 39 Br 3.809819 5.223108 5.520020 5.878132 5.890165 40 O 2.083647 2.683545 3.622010 2.422509 3.443255 41 C 2.988068 3.931707 4.866034 3.833030 4.501387 42 H 3.187176 4.382173 5.168830 4.355392 5.169831 43 H 3.957721 4.709166 5.681090 4.417332 5.192941 44 H 3.082852 4.030626 5.006469 4.160509 4.279342 45 H 2.565624 3.019751 3.804637 2.478214 4.016156 6 7 8 9 10 6 H 0.000000 7 C 2.486703 0.000000 8 H 2.047723 1.096794 0.000000 9 C 3.588171 1.537966 2.141822 0.000000 10 H 4.259742 2.158336 3.046014 1.095879 0.000000 11 C 3.585385 2.544526 2.725740 1.522755 2.137417 12 C 5.077492 3.931751 4.130083 2.577466 2.859308 13 H 5.698882 4.178776 4.609359 2.679528 2.566157 14 C 5.461067 4.887694 5.050841 3.742316 3.908571 15 H 6.523407 5.831966 6.066129 4.576734 4.579977 16 C 4.781310 4.412414 4.753040 3.541294 3.506290 17 H 5.453799 4.724220 5.271213 3.733718 3.372559 18 C 5.001869 5.297362 5.549103 4.756468 4.751683 19 H 5.204625 5.460264 5.866773 5.040861 4.846762 20 H 5.996952 6.302914 6.513564 5.641502 5.627252 21 C 4.157721 5.143596 5.137248 4.966551 5.236502 22 H 4.631110 5.692510 5.520097 5.432476 5.836757 23 O 3.457296 3.034532 3.375426 2.427895 2.599790 24 H 3.170434 2.696123 2.417987 2.143206 3.035787 25 H 2.437799 3.511492 3.178789 3.593053 4.257519 26 O 2.059604 1.415162 2.066168 2.394660 2.612608 27 C 3.553536 1.519707 2.146229 2.540521 2.806617 28 H 4.236009 2.171995 2.477439 2.831113 3.229136 29 H 3.410859 2.143359 2.486066 3.475541 3.775481 30 H 4.283928 2.160351 3.059117 2.782402 2.604585 31 C 2.140821 3.440860 3.547410 4.729218 4.994579 32 H 2.477697 3.335156 3.403910 4.793682 5.099965 33 H 2.477822 4.333330 4.239065 5.602327 5.953136 34 H 3.049300 3.905191 4.267686 5.048977 5.081655 35 O 4.531260 2.432339 2.675515 1.413515 2.076679 36 H 5.062755 2.723551 3.134802 1.950611 2.254134 37 Cl 5.023404 6.404916 6.433898 6.469988 6.633695 38 H 5.539506 4.390798 4.393347 3.078139 3.554619 39 Br 5.653454 5.746655 5.535034 4.893267 5.394248 40 O 3.087283 5.160143 4.684542 5.625081 6.256953 41 C 3.894424 5.767714 5.108512 6.067521 6.839628 42 H 4.678563 6.295429 5.722814 6.350105 7.062049 43 H 4.524774 6.590053 5.856036 7.021598 7.823225 44 H 3.497470 5.147120 4.371767 5.433560 6.312361 45 H 3.837677 5.933817 5.546123 6.385978 6.923280 11 12 13 14 15 11 C 0.000000 12 C 1.524650 0.000000 13 H 2.160131 1.091761 0.000000 14 C 2.383816 1.521784 2.134673 0.000000 15 H 3.354316 2.199485 2.422446 1.083477 0.000000 16 C 2.362892 2.344748 2.703151 1.521269 2.176812 17 H 2.894234 2.682052 2.583320 2.095143 2.339471 18 C 3.582942 3.775250 4.213250 2.675484 3.153638 19 H 4.122429 4.447569 4.692508 3.514336 3.905688 20 H 4.368814 4.243245 4.666758 2.876206 3.035505 21 C 3.777053 4.353136 5.046225 3.447513 4.180066 22 H 4.085245 4.466026 5.297387 3.450663 4.139310 23 O 1.439241 2.344300 2.811054 2.347010 3.281386 24 H 1.096261 2.155527 3.038681 2.836490 3.878924 25 H 2.570181 3.645982 4.516517 3.500567 4.546225 26 O 2.940796 4.386074 4.632649 4.962732 5.902125 27 C 3.896432 5.111248 5.140884 6.220126 7.087956 28 H 4.216549 5.261645 5.279909 6.534312 7.371022 29 H 4.682214 6.013302 6.127474 7.020201 7.940146 30 H 4.219076 5.295672 5.111883 6.379686 7.146694 31 C 5.064966 6.553931 6.934473 6.865958 7.842618 32 H 5.394652 6.905275 7.239497 7.424699 8.416693 33 H 5.750440 7.228932 7.715266 7.404675 8.398262 34 H 5.432342 6.848056 7.097463 7.086405 7.985164 35 O 2.332097 2.825206 2.866296 4.277840 5.001549 36 H 3.167229 3.613222 3.423796 5.076105 5.723469 37 Cl 5.450081 6.098078 6.699626 5.133680 5.727219 38 H 2.187811 1.084245 1.765308 2.195752 2.708666 39 Br 3.390415 2.882613 3.822873 1.966133 2.474150 40 O 4.740670 5.772980 6.654498 5.368543 6.314951 41 C 5.034268 5.855488 6.859599 5.445500 6.357075 42 H 5.122803 5.686389 6.704046 5.039695 5.835874 43 H 6.065826 6.913566 7.926010 6.520847 7.416638 44 H 4.481612 5.332207 6.360104 5.175916 6.144611 45 H 5.470228 6.435115 7.279759 5.857801 6.726331 16 17 18 19 20 16 C 0.000000 17 H 1.094352 0.000000 18 C 1.514503 2.124185 0.000000 19 H 2.117614 2.271538 1.089057 0.000000 20 H 2.165148 2.629183 1.087865 1.757484 0.000000 21 C 2.542807 3.426638 1.540175 2.140600 2.158301 22 H 3.004395 3.998046 2.168752 3.013555 2.373145 23 O 1.429242 2.052558 2.348565 2.736652 3.295757 24 H 2.999194 3.764013 3.952485 4.627387 4.697653 25 H 3.035476 4.010776 3.130530 3.750813 3.939140 26 O 4.079648 4.365460 4.634056 4.584127 5.708289 27 C 5.757010 5.894135 6.686409 6.729563 7.703568 28 H 6.309139 6.465772 7.366227 7.518188 8.334085 29 H 6.446792 6.648046 7.202909 7.189365 8.256399 30 H 5.810135 5.744591 6.771482 6.679305 7.781217 31 C 5.820623 6.224951 5.823650 5.616446 6.875847 32 H 6.496457 6.865075 6.684885 6.522380 7.753396 33 H 6.368453 6.879331 6.162633 5.988549 7.156899 34 H 5.884215 6.125350 5.817317 5.411776 6.865985 35 O 4.522945 4.711688 5.858175 6.269650 6.630866 36 H 5.235088 5.276025 6.584271 6.890730 7.382587 37 Cl 4.066787 4.712816 2.706363 2.685813 3.027719 38 H 3.325132 3.729709 4.662369 5.431541 5.031536 39 Br 2.941527 3.843203 3.351393 4.425423 3.298143 40 O 4.770286 5.735061 4.206823 4.655587 4.829993 41 C 5.237533 6.298388 4.816839 5.501887 5.250651 42 H 4.963371 6.041022 4.440343 5.238114 4.664572 43 H 6.314196 7.369045 5.818986 6.453292 6.211668 44 H 5.143529 6.202090 5.042274 5.785144 5.558471 45 H 5.144228 6.063457 4.309562 4.648354 4.827731 21 22 23 24 25 21 C 0.000000 22 H 1.083459 0.000000 23 O 2.661877 3.259438 0.000000 24 H 3.742129 3.844149 2.063215 0.000000 25 H 2.205431 2.382986 2.193273 2.043068 0.000000 26 O 4.425274 5.171068 2.709592 3.196262 3.207942 27 C 6.601851 7.197286 4.434138 4.109855 5.004155 28 H 7.293539 7.779682 5.039205 4.337847 5.544215 29 H 6.939988 7.559372 5.063179 4.753012 5.311297 30 H 6.896465 7.591263 4.602231 4.678066 5.569823 31 C 5.133510 5.891503 4.569440 4.998026 4.140806 32 H 6.042598 6.748307 5.154536 5.299376 4.777691 33 H 5.246104 5.921397 5.193433 5.537026 4.358746 34 H 5.323723 6.211991 4.748577 5.561831 4.712383 35 O 6.068294 6.360293 3.608603 2.652920 4.518660 36 H 6.860130 7.225920 4.314830 3.570047 5.346155 37 Cl 1.797949 2.334667 4.202944 5.428076 3.646391 38 H 5.078438 5.003901 3.276636 2.402311 4.129359 39 Br 3.397626 2.797504 3.467019 3.154591 3.335850 40 O 2.713595 2.692159 4.150274 4.140650 2.176186 41 C 3.389224 2.895844 4.749808 4.224283 2.620957 42 H 3.111078 2.324035 4.776436 4.392367 2.888992 43 H 4.343165 3.843185 5.803329 5.212001 3.647567 44 H 3.774357 3.330221 4.498611 3.537512 2.364119 45 H 2.784376 2.788328 4.694600 4.968883 2.943563 26 27 28 29 30 26 O 0.000000 27 C 2.395633 0.000000 28 H 3.351038 1.091300 0.000000 29 H 2.625926 1.088131 1.761145 0.000000 30 H 2.676443 1.092510 1.777994 1.769103 0.000000 31 C 2.394770 3.912338 4.868157 3.397278 4.290074 32 H 2.642461 3.414363 4.294067 2.662201 3.868563 33 H 3.343747 4.882178 5.771326 4.302955 5.343729 34 H 2.662222 4.265519 5.311518 3.817817 4.373048 35 O 3.644406 2.942180 2.674125 3.941966 3.285353 36 H 3.960514 2.719581 2.271367 3.762667 2.884066 37 Cl 5.405614 7.755464 8.573725 7.916102 7.990946 38 H 5.081986 5.487242 5.435582 6.397556 5.790187 39 Br 5.862142 7.191094 7.431317 7.852731 7.599791 40 O 4.560199 6.499207 7.121488 6.487440 7.129913 41 C 5.474833 7.137074 7.582754 7.200954 7.871644 42 H 6.006172 7.741849 8.175922 7.924482 8.407532 43 H 6.289285 7.877869 8.305001 7.829055 8.665546 44 H 5.103667 6.480524 6.807448 6.589533 7.289215 45 H 5.177977 7.255090 7.943908 7.208670 7.816048 31 32 33 34 35 31 C 0.000000 32 H 1.088999 0.000000 33 H 1.089136 1.768882 0.000000 34 H 1.090101 1.769108 1.769845 0.000000 35 O 5.852816 5.743549 6.697162 6.275055 0.000000 36 H 6.134681 5.897972 7.051218 6.485814 0.956468 37 Cl 5.427258 6.472037 5.287085 5.439256 7.680149 38 H 7.210671 7.472590 7.849215 7.618308 2.838867 39 Br 7.375832 7.967805 7.675788 7.801439 5.265457 40 O 4.305187 5.088877 3.964260 4.934085 6.565179 41 C 5.480755 6.123847 5.163574 6.215701 6.763023 42 H 6.262266 6.970112 6.016190 6.898480 7.027807 43 H 5.966319 6.565456 5.476374 6.748412 7.675773 44 H 5.367540 5.856410 5.188670 6.198124 5.968114 45 H 4.694793 5.577204 4.231744 5.187006 7.402319 36 37 38 39 40 36 H 0.000000 37 Cl 8.410542 0.000000 38 H 3.651753 6.866990 0.000000 39 Br 6.187516 5.034162 2.934438 0.000000 40 O 7.349137 3.099808 6.204083 4.730968 0.000000 41 C 7.621320 4.038940 6.055036 4.330735 1.431696 42 H 7.932633 3.818866 5.872632 3.699675 2.090435 43 H 8.512301 4.692573 7.061660 5.310327 2.068857 44 H 6.826018 4.765309 5.403639 4.100178 2.034846 45 H 8.176638 2.592969 6.932698 5.212695 0.962329 41 42 43 44 45 41 C 0.000000 42 H 1.090776 0.000000 43 H 1.087976 1.781997 0.000000 44 H 1.085867 1.782141 1.772102 0.000000 45 H 1.973492 2.362188 2.332270 2.841315 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293544 1.280459 0.072828 2 6 0 -0.839850 2.104241 -0.411608 3 1 0 -0.900961 2.003176 -1.497535 4 1 0 -0.587120 3.149203 -0.232686 5 6 0 -2.198159 1.780948 0.216621 6 1 0 -2.054656 1.557259 1.277739 7 6 0 -3.122139 -0.477658 0.327328 8 1 0 -2.833815 -0.333898 1.375736 9 6 0 -2.350410 -1.697416 -0.203676 10 1 0 -2.566455 -1.816980 -1.271374 11 6 0 -0.844150 -1.552438 -0.033538 12 6 0 -0.020642 -2.782587 -0.398402 13 1 0 -0.474216 -3.302569 -1.244470 14 6 0 1.302393 -2.185097 -0.854923 15 1 0 1.892222 -2.842575 -1.482416 16 6 0 0.815673 -0.954608 -1.605429 17 1 0 0.499278 -1.321573 -2.586672 18 6 0 1.659838 0.284238 -1.820753 19 1 0 1.249751 0.820581 -2.675276 20 1 0 2.691212 0.029406 -2.054805 21 6 0 1.635283 1.237654 -0.611400 22 1 0 2.385621 0.944812 0.113251 23 8 0 -0.346755 -0.515723 -0.899121 24 1 0 -0.632925 -1.263132 1.002547 25 1 0 0.163632 0.615930 0.909003 26 8 0 -2.747685 0.652428 -0.437767 27 6 0 -4.627988 -0.665380 0.245532 28 1 0 -4.962479 -1.495881 0.869487 29 1 0 -5.124914 0.236498 0.597255 30 1 0 -4.935502 -0.849289 -0.786549 31 6 0 -3.152463 2.954428 0.083648 32 1 0 -4.117933 2.699638 0.518240 33 1 0 -2.761451 3.832253 0.596238 34 1 0 -3.299828 3.202295 -0.967620 35 8 0 -2.691989 -2.864087 0.517593 36 1 0 -3.556414 -3.164944 0.239948 37 17 0 2.125271 2.871842 -1.178819 38 1 0 0.076793 -3.483789 0.422822 39 35 0 2.460607 -1.792692 0.684634 40 8 0 0.846548 2.553447 1.626943 41 6 0 1.549535 1.927562 2.705754 42 1 0 2.495060 1.502272 2.366781 43 1 0 1.735018 2.655786 3.492504 44 1 0 0.907121 1.141335 3.090798 45 1 0 1.378366 3.272511 1.271709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2789465 0.2291163 0.1560521 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2535.3103246472 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2535.2635173123 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.04D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001046 0.001392 -0.007198 Ang= -0.85 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23268675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 2537 486. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1663 681. Error on total polarization charges = 0.01595 SCF Done: E(RwB97XD) = -3883.72683785 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034817 -0.000019198 0.000034439 2 6 -0.000099135 -0.000009758 0.000087353 3 1 -0.000041547 -0.000031948 0.000009223 4 1 0.000042592 0.000007991 -0.000030986 5 6 -0.000026116 0.000166604 -0.000055127 6 1 0.000185100 0.000108330 0.000401195 7 6 -0.000064295 -0.000134046 0.000470866 8 1 -0.000104369 -0.000021187 -0.000672519 9 6 -0.000035811 0.000151742 0.000026845 10 1 0.000007672 0.000010208 -0.000181437 11 6 0.000136543 0.000131405 -0.000064547 12 6 -0.000121674 0.000042355 -0.000002620 13 1 -0.000005525 0.000048866 0.000053219 14 6 0.000081879 0.000131662 -0.000196869 15 1 -0.000282521 0.000149656 0.000150847 16 6 0.000093896 0.000013355 -0.000027695 17 1 0.000049388 0.000132993 0.000273138 18 6 -0.000073116 0.000024049 -0.000072018 19 1 0.000116526 -0.000080890 0.000176023 20 1 0.000055683 0.000009620 -0.000011290 21 6 0.000156053 -0.000002018 -0.000108961 22 1 -0.000031601 -0.000038212 -0.000141457 23 8 0.000216629 -0.000115254 -0.000049681 24 1 0.000017024 0.000009309 -0.000052589 25 1 -0.000009249 -0.000015983 0.000035546 26 8 -0.000039562 -0.000490246 0.000036245 27 6 0.000655393 -0.000939884 -0.000071173 28 1 0.000052923 0.000763152 -0.000612611 29 1 -0.000547182 0.000183615 0.000154673 30 1 0.000263602 0.000188765 0.000774491 31 6 -0.000032035 -0.000346313 -0.000124075 32 1 0.000110904 0.000034795 -0.000027961 33 1 0.000040462 0.000542564 0.000414835 34 1 -0.000152623 0.000153215 -0.000507980 35 8 0.000130102 0.000074250 0.000245337 36 1 -0.000272845 -0.000420833 -0.000078167 37 17 0.000073732 -0.000266754 0.000064289 38 1 -0.000052516 -0.000021724 -0.000035901 39 35 -0.000109602 -0.000140849 -0.000344942 40 8 0.000039617 -0.000333597 0.000580031 41 6 0.000104137 0.000309065 -0.000335398 42 1 -0.000221025 -0.000018212 0.000179020 43 1 -0.000096851 0.000217864 -0.000207612 44 1 -0.000186164 -0.000532153 -0.000011893 45 1 0.000010322 0.000373626 -0.000142105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939884 RMS 0.000243229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 32 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00006 0.00084 0.00155 0.00199 Eigenvalues --- 0.00250 0.00258 0.00306 0.00357 0.00362 Eigenvalues --- 0.00412 0.00491 0.00533 0.00642 0.00765 Eigenvalues --- 0.00846 0.00884 0.00975 0.01136 0.01275 Eigenvalues --- 0.01390 0.01589 0.01762 0.01893 0.02173 Eigenvalues --- 0.02388 0.02542 0.02649 0.02869 0.03136 Eigenvalues --- 0.03201 0.03386 0.04031 0.04112 0.04238 Eigenvalues --- 0.04607 0.04919 0.04965 0.05037 0.05150 Eigenvalues --- 0.05381 0.05562 0.05637 0.05758 0.05925 Eigenvalues --- 0.06132 0.06159 0.06330 0.06416 0.06510 Eigenvalues --- 0.06826 0.07112 0.07411 0.07955 0.08254 Eigenvalues --- 0.09104 0.09300 0.09598 0.09899 0.10091 Eigenvalues --- 0.10531 0.10807 0.11250 0.11362 0.11790 Eigenvalues --- 0.12775 0.13097 0.13430 0.13482 0.14088 Eigenvalues --- 0.14847 0.14922 0.15849 0.16242 0.17492 Eigenvalues --- 0.18162 0.18539 0.19155 0.19233 0.19600 Eigenvalues --- 0.20967 0.23671 0.24142 0.25415 0.27693 Eigenvalues --- 0.29758 0.30939 0.32395 0.34555 0.35759 Eigenvalues --- 0.38175 0.40616 0.44447 0.49076 0.49827 Eigenvalues --- 0.51514 0.53033 0.57167 0.58532 0.61194 Eigenvalues --- 0.63551 0.65932 0.67485 0.68476 0.72848 Eigenvalues --- 0.73211 0.73541 0.75697 0.76683 0.78886 Eigenvalues --- 0.81000 0.81103 0.81977 0.83537 0.84051 Eigenvalues --- 0.84238 0.84894 0.85413 0.86316 0.87373 Eigenvalues --- 0.87868 0.89066 0.91106 0.92028 0.93033 Eigenvalues --- 0.95592 0.98911 1.18759 1.20352 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54361 0.45157 -0.26772 -0.21497 -0.21123 Z43 Z45 X4 Z23 Z3 1 -0.19733 -0.16340 -0.14914 -0.13740 0.13019 RFO step: Lambda0=5.050542913D-08 Lambda=-1.76122966D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 TrRot= 0.002739 -0.001390 -0.001650 -0.922517 0.000990 0.922392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.46736 -0.00003 0.00000 -0.00760 -0.00446 -0.47181 Y1 2.54367 -0.00002 0.00000 -0.00522 -0.00667 2.53700 Z1 0.14498 0.00003 0.00000 0.00043 0.00107 0.14605 X2 -2.92938 -0.00010 0.00000 -0.00003 0.00251 -2.92687 Y2 3.23080 -0.00001 0.00000 -0.00050 -0.00072 3.23008 Z2 -1.00179 0.00009 0.00000 -0.01374 -0.01109 -1.01288 X3 -2.78813 -0.00004 0.00000 0.00992 0.01121 -2.77693 Y3 2.98567 -0.00003 0.00000 -0.00436 -0.00299 2.98268 Z3 -3.04651 0.00001 0.00000 -0.01226 -0.00989 -3.05641 X4 -3.20776 0.00004 0.00000 0.00423 0.00719 -3.20057 Y4 5.25085 0.00001 0.00000 0.00087 0.00046 5.25131 Z4 -0.71244 -0.00003 0.00000 -0.01870 -0.01430 -0.72674 X5 -5.21248 -0.00003 0.00000 -0.01066 -0.00771 -5.22018 Y5 1.76651 0.00017 0.00000 0.00947 0.00874 1.77526 Z5 0.00547 -0.00006 0.00000 -0.02512 -0.02225 -0.01677 X6 -4.98889 0.00019 0.00000 -0.03081 -0.02667 -5.01557 Y6 1.49213 0.00011 0.00000 0.02976 0.02740 1.51953 Z6 2.04210 0.00040 0.00000 -0.01966 -0.01711 2.02499 X7 -5.35936 -0.00006 0.00000 0.01286 0.01542 -5.34395 Y7 -2.84034 -0.00013 0.00000 0.01353 0.01259 -2.82775 Z7 0.26030 0.00047 0.00000 0.02125 0.02057 0.28087 X8 -5.12246 -0.00010 0.00000 0.03634 0.04015 -5.08231 Y8 -2.36879 -0.00002 0.00000 0.03931 0.03676 -2.33203 Z8 2.26463 -0.00067 0.00000 0.00883 0.00838 2.27302 X9 -3.10154 -0.00004 0.00000 0.00474 0.00662 -3.09493 Y9 -4.49303 0.00015 0.00000 0.00484 0.00424 -4.48879 Z9 -0.52561 0.00003 0.00000 0.01498 0.01164 -0.51397 X10 -3.22397 0.00001 0.00000 -0.00828 -0.00767 -3.23165 Y10 -4.87396 0.00001 0.00000 -0.00294 -0.00192 -4.87588 Z10 -2.55750 -0.00018 0.00000 0.01632 0.01276 -2.54474 X11 -0.57315 0.00014 0.00000 0.01168 0.01402 -0.55913 Y11 -3.22617 0.00013 0.00000 0.00030 -0.00102 -3.22719 Z11 0.00620 -0.00006 0.00000 -0.00355 -0.00740 -0.00121 X12 1.75495 -0.00012 0.00000 0.00543 0.00728 1.76223 Y12 -4.85869 0.00004 0.00000 -0.00230 -0.00353 -4.86222 Z12 -0.45849 0.00000 0.00000 -0.02303 -0.02956 -0.48805 X13 1.44282 -0.00001 0.00000 -0.00621 -0.00549 1.43732 Y13 -6.10085 0.00005 0.00000 0.00447 0.00456 -6.09629 Z13 -2.07593 0.00005 0.00000 -0.02642 -0.03374 -2.10967 X14 3.76518 0.00008 0.00000 0.00397 0.00562 3.77080 Y14 -2.92929 0.00013 0.00000 -0.00232 -0.00324 -2.93253 Z14 -1.17007 -0.00020 0.00000 -0.02724 -0.03345 -1.20353 X15 5.34555 -0.00028 0.00000 -0.00502 -0.00409 5.34145 Y15 -3.71201 0.00015 0.00000 -0.00030 -0.00058 -3.71259 Z15 -2.21024 0.00015 0.00000 -0.04017 -0.04793 -2.25817 X16 2.21680 0.00009 0.00000 -0.00004 0.00091 2.21770 Y16 -1.09745 0.00001 0.00000 0.00740 0.00791 -1.08953 Z16 -2.75477 -0.00003 0.00000 -0.01092 -0.01476 -2.76952 X17 2.06735 0.00005 0.00000 -0.00682 -0.00709 2.06026 Y17 -1.98067 0.00013 0.00000 0.01977 0.02178 -1.95889 Z17 -4.61872 0.00027 0.00000 -0.01547 -0.01990 -4.63861 X18 2.91747 -0.00007 0.00000 0.00151 0.00259 2.92006 Y18 1.65121 0.00002 0.00000 0.00945 0.01016 1.66137 Z18 -3.13549 -0.00007 0.00000 0.00505 0.00296 -3.13253 X19 1.98222 0.00012 0.00000 0.00422 0.00436 1.98658 Y19 2.30493 -0.00008 0.00000 0.02070 0.02288 2.32781 Z19 -4.84821 0.00018 0.00000 0.00808 0.00708 -4.84113 X20 4.94244 0.00006 0.00000 0.00205 0.00300 4.94544 Y20 1.88452 0.00001 0.00000 0.01025 0.01092 1.89543 Z20 -3.40237 -0.00001 0.00000 0.00874 0.00563 -3.39675 X21 2.03893 0.00016 0.00000 0.00026 0.00286 2.04179 Y21 3.34850 0.00000 0.00000 -0.00515 -0.00607 3.34243 Z21 -0.94040 -0.00011 0.00000 0.01523 0.01500 -0.92540 X22 3.43361 -0.00003 0.00000 -0.00487 -0.00137 3.43225 Y22 3.34947 -0.00004 0.00000 -0.02218 -0.02446 3.32502 Z22 0.55855 -0.00014 0.00000 0.02006 0.01898 0.57753 X23 -0.24025 0.00022 0.00000 0.00305 0.00468 -0.23557 Y23 -1.08187 -0.00012 0.00000 0.00111 0.00104 -1.08083 Z23 -1.63342 -0.00005 0.00000 -0.00375 -0.00611 -1.63953 X24 -0.56659 0.00002 0.00000 0.02750 0.03109 -0.53550 Y24 -2.54919 0.00001 0.00000 -0.00201 -0.00488 -2.55407 Z24 1.96408 -0.00005 0.00000 -0.00205 -0.00539 1.95869 X25 -0.39510 -0.00001 0.00000 -0.01919 -0.01524 -0.41034 Y25 1.30209 -0.00002 0.00000 -0.00905 -0.01177 1.29032 Z25 1.75350 0.00004 0.00000 -0.00160 -0.00199 1.75151 X26 -5.32180 -0.00004 0.00000 -0.00362 -0.00169 -5.32349 Y26 -0.61080 -0.00049 0.00000 -0.00384 -0.00360 -0.61440 Z26 -1.21600 0.00004 0.00000 -0.00298 -0.00193 -1.21793 X27 -7.87345 0.00066 0.00000 0.01024 0.01243 -7.86102 Y27 -4.18039 -0.00094 0.00000 0.01043 0.01005 -4.17034 Z27 -0.10170 -0.00007 0.00000 0.06782 0.06758 -0.03412 X28 -8.01584 0.00005 0.00000 0.02457 0.02729 -7.98856 Y28 -5.85705 0.00076 0.00000 0.03096 0.02964 -5.82741 Z28 1.09054 -0.00061 0.00000 0.09122 0.08975 1.18029 X29 -9.40623 -0.00055 0.00000 0.01064 0.01331 -9.39292 Y29 -2.91013 0.00018 0.00000 0.01513 0.01453 -2.89560 Z29 0.41335 0.00015 0.00000 0.06522 0.06690 0.48025 X30 -8.12024 0.00026 0.00000 -0.01050 -0.00954 -8.12979 Y30 -4.73534 0.00019 0.00000 -0.01974 -0.01854 -4.75388 Z30 -2.07489 0.00077 0.00000 0.08274 0.08220 -1.99268 X31 -7.65000 -0.00003 0.00000 -0.00208 0.00074 -7.64927 Y31 3.19971 -0.00035 0.00000 0.01128 0.01127 3.21098 Z31 -0.48163 -0.00012 0.00000 -0.06433 -0.05887 -0.54051 X32 -9.25421 0.00011 0.00000 -0.00895 -0.00587 -9.26008 Y32 2.11445 0.00003 0.00000 0.00791 0.00757 2.12202 Z32 0.21386 -0.00003 0.00000 -0.08833 -0.08277 0.13109 X33 -7.62975 0.00004 0.00000 -0.01861 -0.01499 -7.64474 Y33 5.02465 0.00054 0.00000 0.01453 0.01377 5.03841 Z33 0.46981 0.00041 0.00000 -0.05738 -0.05049 0.41932 X34 -7.89809 -0.00015 0.00000 0.02658 0.02822 -7.86987 Y34 3.51448 0.00015 0.00000 0.01661 0.01823 3.53271 Z34 -2.50226 -0.00051 0.00000 -0.07098 -0.06514 -2.56741 X35 -3.04958 0.00013 0.00000 0.00770 0.01014 -3.03944 Y35 -6.76630 0.00007 0.00000 0.01113 0.00941 -6.75688 Z35 0.87605 0.00025 0.00000 0.02546 0.02030 0.89635 X36 -4.32599 -0.00027 0.00000 -0.00178 0.00015 -4.32584 Y36 -7.88229 -0.00042 0.00000 0.01258 0.01151 -7.87078 Z36 0.24974 -0.00008 0.00000 0.04006 0.03479 0.28452 X37 1.91230 0.00007 0.00000 0.01727 0.01962 1.93192 Y37 6.55090 -0.00027 0.00000 0.00359 0.00356 6.55446 Z37 -2.06846 0.00006 0.00000 0.03867 0.04104 -2.02742 X38 2.25450 -0.00005 0.00000 0.01266 0.01532 2.26983 Y38 -6.01352 -0.00002 0.00000 -0.00994 -0.01250 -6.02602 Z38 1.15859 -0.00004 0.00000 -0.03008 -0.03784 1.12074 X39 5.28703 -0.00011 0.00000 0.02446 0.02811 5.31514 Y39 -1.42534 -0.00014 0.00000 -0.01829 -0.02179 -1.44712 Z39 1.86747 -0.00034 0.00000 -0.03192 -0.03788 1.82959 X40 -0.59843 0.00004 0.00000 -0.02237 -0.01716 -0.61559 Y40 5.19991 -0.00033 0.00000 -0.01362 -0.01734 5.18257 Z40 3.04864 0.00058 0.00000 0.00481 0.00762 3.05627 X41 0.87462 0.00010 0.00000 -0.04633 -0.03988 0.83473 Y41 4.58897 0.00031 0.00000 -0.02730 -0.03294 4.55604 Z41 5.23421 -0.00034 0.00000 0.01613 0.01758 5.25179 X42 2.87908 -0.00022 0.00000 -0.04245 -0.03628 2.84280 Y42 4.46115 -0.00002 0.00000 -0.03713 -0.04267 4.41849 Z42 4.77097 0.00018 0.00000 0.03799 0.03813 4.80910 X43 0.58625 -0.00010 0.00000 -0.05352 -0.04603 0.54023 Y43 6.01863 0.00022 0.00000 -0.02644 -0.03318 5.98545 Z43 6.68334 -0.00021 0.00000 0.01374 0.01650 6.69984 X44 0.20047 -0.00019 0.00000 -0.06214 -0.05551 0.14496 Y44 2.77914 -0.00053 0.00000 -0.02848 -0.03456 2.74457 Z44 5.92753 -0.00001 0.00000 0.00408 0.00451 5.93204 X45 -0.07949 0.00001 0.00000 -0.01310 -0.00807 -0.08756 Y45 6.81784 0.00037 0.00000 -0.01074 -0.01403 6.80381 Z45 2.40049 -0.00014 0.00000 0.01506 0.01883 2.41932 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.089752 0.001800 NO RMS Displacement 0.025617 0.001200 NO Predicted change in Energy=-6.627940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249673 1.342523 0.077285 2 6 0 -1.548834 1.709285 -0.535994 3 1 0 -1.469487 1.578366 -1.617382 4 1 0 -1.693670 2.778874 -0.384572 5 6 0 -2.762403 0.939426 -0.008875 6 1 0 -2.654123 0.804099 1.071580 7 6 0 -2.827895 -1.496381 0.148630 8 1 0 -2.689442 -1.234059 1.202828 9 6 0 -1.637766 -2.375363 -0.271981 10 1 0 -1.710113 -2.580205 -1.346616 11 6 0 -0.295880 -1.707753 -0.000639 12 6 0 0.932531 -2.572975 -0.258264 13 1 0 0.760599 -3.226017 -1.116387 14 6 0 1.995422 -1.551826 -0.636878 15 1 0 2.826574 -1.964618 -1.194973 16 6 0 1.173558 -0.576556 -1.465568 17 1 0 1.090241 -1.036601 -2.454648 18 6 0 1.545228 0.879160 -1.657664 19 1 0 1.051252 1.231822 -2.561817 20 1 0 2.617014 1.003021 -1.797481 21 6 0 1.080468 1.768740 -0.489701 22 1 0 1.816267 1.759522 0.305615 23 8 0 -0.124659 -0.571950 -0.867600 24 1 0 -0.283372 -1.351555 1.036495 25 1 0 -0.217142 0.682807 0.926859 26 8 0 -2.817071 -0.325126 -0.644498 27 6 0 -4.159871 -2.206848 -0.018057 28 1 0 -4.227361 -3.083735 0.624583 29 1 0 -4.970521 -1.532285 0.254136 30 1 0 -4.302099 -2.515643 -1.054483 31 6 0 -4.047819 1.699178 -0.286025 32 1 0 -4.900225 1.122925 0.069370 33 1 0 -4.045422 2.666214 0.221896 34 1 0 -4.164554 1.869429 -1.358613 35 8 0 -1.608405 -3.575589 0.474326 36 1 0 -2.289138 -4.165038 0.150564 37 17 0 1.022326 3.468471 -1.072864 38 1 0 1.201141 -3.188833 0.593073 39 35 0 2.812653 -0.765785 0.968176 40 8 0 -0.325754 2.742500 1.617308 41 6 0 0.441721 2.410951 2.779125 42 1 0 1.504347 2.338162 2.544868 43 1 0 0.285875 3.167363 3.545401 44 1 0 0.076708 1.452366 3.139098 45 1 0 -0.046334 3.600422 1.280250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482715 0.000000 3 H 2.101300 1.092170 0.000000 4 H 2.088430 1.089920 1.735309 0.000000 5 C 2.546315 1.530780 2.160363 2.160303 0.000000 6 H 2.657048 2.150655 3.038645 2.634878 1.094267 7 C 3.835583 3.518665 3.797123 4.455175 2.441773 8 H 3.722646 3.603853 4.165526 4.428886 2.489494 9 C 3.983901 4.094138 4.179760 5.155770 3.510250 10 H 4.421332 4.368392 4.174318 5.444770 3.909560 11 C 3.051621 3.678675 3.845750 4.714980 3.618198 12 C 4.103819 4.957022 4.985030 5.962816 5.104086 13 H 4.828774 5.479740 5.320374 6.528224 5.566780 14 C 3.731989 4.817342 4.771278 5.694561 5.407183 15 H 4.692453 5.751175 5.584560 6.602278 6.409131 16 C 2.844090 3.674317 3.413565 4.544058 4.462280 17 H 3.723746 4.264487 3.753835 5.156862 4.972861 18 C 2.538980 3.394182 3.094999 3.964862 4.612789 19 H 2.944405 3.330523 2.714070 3.829930 4.598584 20 H 3.442078 4.409586 4.130732 4.871546 5.669328 21 C 1.507451 2.630382 2.794669 2.954194 3.960633 22 H 2.119936 3.469111 3.811418 3.719555 4.662154 23 O 2.138608 2.709663 2.644730 3.731372 3.159012 24 H 2.859944 3.666451 4.127272 4.590078 3.533693 25 H 1.076132 2.228677 2.973812 2.879841 2.723932 26 O 3.145403 2.399798 2.527008 3.311255 1.416367 27 C 5.281740 4.735174 4.911604 5.574397 3.442679 28 H 5.976061 5.611995 5.862377 6.465924 4.328186 29 H 5.530117 4.779123 5.043408 5.452686 3.324803 30 H 5.708634 5.069449 5.010136 5.940084 3.924469 31 C 3.832115 2.511476 2.904290 2.591809 1.518660 32 H 4.655740 3.455735 3.850003 3.637337 2.147109 33 H 4.022534 2.779039 3.346908 2.431303 2.163606 34 H 4.203061 2.746696 2.723061 2.807332 2.157018 35 O 5.117775 5.380910 5.563973 6.412813 4.685142 36 H 5.873501 5.960460 6.064994 6.989911 5.128835 37 Cl 2.731387 3.161301 3.174606 2.885467 4.674646 38 H 4.785821 5.729635 5.894451 6.704420 5.754523 39 Br 3.823152 5.235558 5.524208 5.890796 5.911313 40 O 2.082641 2.683312 3.623058 2.424879 3.439885 41 C 2.986554 3.929970 4.865716 3.834611 4.494969 42 H 3.186981 4.382820 5.171585 4.359261 5.165580 43 H 3.955335 4.706371 5.679835 4.417489 5.185420 44 H 3.081119 4.026748 5.003069 4.160543 4.270058 45 H 2.566433 3.022026 3.809244 2.481993 4.014944 6 7 8 9 10 6 H 0.000000 7 C 2.484802 0.000000 8 H 2.042685 1.095133 0.000000 9 C 3.598210 1.538158 2.140948 0.000000 10 H 4.265248 2.158673 3.044808 1.096373 0.000000 11 C 3.608374 2.545203 2.720635 1.523150 2.138430 12 C 5.102667 3.932610 4.128701 2.577919 2.857994 13 H 5.717461 4.179617 4.609711 2.681192 2.564078 14 C 5.485206 4.887176 5.043158 3.743183 3.910535 15 H 6.545311 5.830740 6.058844 4.577222 4.580773 16 C 4.795255 4.411728 4.740824 3.544559 3.513448 17 H 5.462849 4.726546 5.263280 3.741435 3.384144 18 C 5.008888 5.294346 5.529967 4.758517 4.760379 19 H 5.207142 5.462362 5.852000 5.048361 4.861420 20 H 6.004662 6.299317 6.493446 5.643029 5.636206 21 C 4.161166 5.132619 5.108196 4.960825 5.237840 22 H 4.635075 5.673957 5.483423 5.418601 5.830819 23 O 3.471616 3.032290 3.362019 2.428282 2.603115 24 H 3.204456 2.698866 2.414672 2.143520 3.037168 25 H 2.444286 3.488629 3.140509 3.578798 4.247929 26 O 2.060734 1.414570 2.062780 2.394368 2.608391 27 C 3.538416 1.518785 2.144538 2.540451 2.811722 28 H 4.217836 2.169039 2.474039 2.830481 3.236619 29 H 3.390074 2.145522 2.488429 3.477763 3.780317 30 H 4.272781 2.158623 3.055908 2.780406 2.609195 31 C 2.141645 3.448005 3.558897 4.733966 4.990274 32 H 2.480130 3.340898 3.424568 4.795642 5.088713 33 H 2.474904 4.337619 4.244177 5.608763 5.953050 34 H 3.053222 3.922642 4.285857 5.058032 5.081699 35 O 4.542236 2.432352 2.679948 1.413640 2.077730 36 H 5.066932 2.722497 3.139768 1.950837 2.255773 37 Cl 5.021334 6.400469 6.408570 6.470540 6.642864 38 H 5.570954 4.392613 4.396541 3.077246 3.550805 39 Br 5.688661 5.746408 5.526969 4.892336 5.394978 40 O 3.078396 5.136715 4.644548 5.610999 6.247598 41 C 3.883547 5.733859 5.057172 6.045025 6.823765 42 H 4.670846 6.262108 5.670070 6.326518 7.047463 43 H 4.510919 6.556228 5.806261 6.999615 7.807069 44 H 3.486019 5.106342 4.314812 5.406144 6.290945 45 H 3.829299 5.915661 5.510373 6.375898 6.918723 11 12 13 14 15 11 C 0.000000 12 C 1.524459 0.000000 13 H 2.160132 1.091970 0.000000 14 C 2.383104 1.521785 2.134861 0.000000 15 H 3.352930 2.198845 2.421891 1.082903 0.000000 16 C 2.363234 2.345499 2.704090 1.520966 2.175408 17 H 2.897230 2.685036 2.587111 2.095017 2.337275 18 C 3.581555 3.775044 4.214392 2.674766 3.153253 19 H 4.124985 4.449375 4.695325 3.513623 3.903494 20 H 4.365992 4.241983 4.668503 2.874129 3.035426 21 C 3.770878 4.350395 5.044070 3.447458 4.181418 22 H 4.071481 4.457520 5.290759 3.447524 4.140254 23 O 1.439092 2.343724 2.808851 2.346942 3.279706 24 H 1.096668 2.155618 3.039471 2.834289 3.876475 25 H 2.565390 3.650532 4.517714 3.512023 4.557986 26 O 2.946628 4.388795 4.630072 4.966382 5.902685 27 C 3.896129 5.111195 5.143546 6.220903 7.089022 28 H 4.211980 5.259733 5.284976 6.531544 7.370293 29 H 4.684865 6.015947 6.131296 7.022724 7.942387 30 H 4.220552 5.295149 5.112668 6.384521 7.151318 31 C 5.075989 6.561703 6.933104 6.871164 7.842631 32 H 5.405333 6.912892 7.236314 7.429875 8.416348 33 H 5.765429 7.242906 7.720572 7.417625 8.406929 34 H 5.441228 6.850255 7.090795 7.083163 7.975122 35 O 2.331764 2.828123 2.874848 4.279949 5.005080 36 H 3.167678 3.616760 3.433340 5.079999 5.729121 37 Cl 5.447993 6.096778 6.699743 5.132288 5.726140 38 H 2.187959 1.084530 1.765705 2.196236 2.708845 39 Br 3.389525 2.881831 3.822181 1.965178 2.473177 40 O 4.735334 5.775407 6.654055 5.376844 6.324797 41 C 5.023432 5.857145 6.859454 5.457717 6.373898 42 H 5.107822 5.683643 6.702092 5.049423 5.852231 43 H 6.056367 6.916467 7.926723 6.533357 7.433943 44 H 4.470248 5.336467 6.361142 5.192748 6.166175 45 H 5.466230 6.437083 7.279785 5.864283 6.734240 16 17 18 19 20 16 C 0.000000 17 H 1.094012 0.000000 18 C 1.514645 2.124227 0.000000 19 H 2.118243 2.271288 1.088979 0.000000 20 H 2.165362 2.631153 1.087941 1.757319 0.000000 21 C 2.541928 3.425062 1.539964 2.140747 2.158144 22 H 3.001238 3.995557 2.168632 3.014280 2.374132 23 O 1.429320 2.051975 2.349137 2.739842 3.295752 24 H 2.997264 3.764849 3.946944 4.626328 4.689103 25 H 3.040354 4.012506 3.134368 3.752480 3.944237 26 O 4.081972 4.364622 4.637506 4.589567 5.711622 27 C 5.761824 5.905093 6.690285 6.741734 7.706866 28 H 6.310674 6.476829 7.364508 7.526018 8.331473 29 H 6.451396 6.657029 7.205902 7.199418 8.258788 30 H 5.823390 5.764144 6.788206 6.706260 7.797895 31 C 5.816620 6.211849 5.816871 5.603408 6.869435 32 H 6.491157 6.849810 6.677269 6.508078 7.746508 33 H 6.371880 6.873846 6.162927 5.981858 7.157664 34 H 5.872795 6.104029 5.802729 5.390628 6.850761 35 O 4.527329 4.723138 5.859656 6.277192 6.631662 36 H 5.242074 5.290977 6.589080 6.902269 7.387424 37 Cl 4.066858 4.712708 2.705540 2.687083 3.024325 38 H 3.326071 3.732694 4.661843 5.433046 5.029024 39 Br 2.940331 3.841324 3.347723 4.421970 3.288740 40 O 4.771603 5.733016 4.206905 4.652245 4.831817 41 C 5.241966 6.300681 4.821743 5.503411 5.259229 42 H 4.968763 6.046129 4.448779 5.244760 4.677245 43 H 6.317810 7.370272 5.821831 6.452149 6.218116 44 H 5.150006 6.205820 5.049163 5.787816 5.569998 45 H 5.145367 6.061621 4.309254 4.645044 4.828286 21 22 23 24 25 21 C 0.000000 22 H 1.083519 0.000000 23 O 2.659693 3.252598 0.000000 24 H 3.731699 3.823803 2.063626 0.000000 25 H 2.206736 2.383277 2.191587 2.038390 0.000000 26 O 4.427081 5.168781 2.712891 3.209194 3.200738 27 C 6.594611 7.179908 4.435939 4.107414 4.978764 28 H 7.277444 7.751408 5.036650 4.327259 5.509997 29 H 6.932858 7.543151 5.065857 4.755430 5.287135 30 H 6.902676 7.586917 4.611276 4.677334 5.553618 31 C 5.132801 5.894165 4.570277 5.022658 4.144657 32 H 6.041384 6.750728 5.153304 5.326698 4.781240 33 H 5.252293 5.931989 5.200490 5.564087 4.368822 34 H 5.317462 6.209022 4.745753 5.583445 4.713122 35 O 6.059805 6.341944 3.608894 2.649164 4.502703 36 H 6.853751 7.209632 4.316469 3.567023 5.328921 37 Cl 1.797928 2.334749 4.205081 5.420968 3.646244 38 H 5.075873 4.994720 3.277100 2.403329 4.136730 39 Br 3.398483 2.794450 3.469214 3.151692 3.358538 40 O 2.713882 2.697228 4.147383 4.135266 2.175052 41 C 3.391999 2.903788 4.745218 4.209391 2.617532 42 H 3.116492 2.333746 4.771515 4.368654 2.884731 43 H 4.343912 3.849717 5.798757 5.199929 3.644558 44 H 3.778334 3.339017 4.493555 3.523148 2.360629 45 H 2.785223 2.794299 4.693409 4.963636 2.943898 26 27 28 29 30 26 O 0.000000 27 C 2.395082 0.000000 28 H 3.348045 1.089253 0.000000 29 H 2.627189 1.089163 1.759692 0.000000 30 H 2.678014 1.090762 1.774141 1.768124 0.000000 31 C 2.396049 3.916810 4.872135 3.403748 4.291841 32 H 2.635525 3.412207 4.296161 2.662559 3.854864 33 H 3.347776 4.880308 5.766903 4.299330 5.342908 34 H 2.672404 4.291054 5.335808 3.849961 4.397757 35 O 3.643920 2.936984 2.668976 3.940482 3.273642 36 H 3.956736 2.713408 2.269498 3.759246 2.867866 37 Cl 5.414411 7.757385 8.565742 7.917240 8.009960 38 H 5.087084 5.484362 5.429611 6.399096 5.783880 39 Br 5.872707 7.187865 7.419754 7.853354 7.600845 40 O 4.553324 6.470774 7.081882 6.458009 7.113217 41 C 5.461414 7.093867 7.525554 7.156609 7.840390 42 H 5.994982 7.701238 8.120156 7.883636 8.380308 43 H 6.275429 7.832307 8.244798 7.781311 8.631627 44 H 5.084195 6.426981 6.739734 6.534958 7.246045 45 H 5.176057 7.234028 7.911311 7.186459 7.808249 31 32 33 34 35 31 C 0.000000 32 H 1.088562 0.000000 33 H 1.092313 1.770788 0.000000 34 H 1.092272 1.771331 1.773997 0.000000 35 O 5.861061 5.751183 6.705437 6.288226 0.000000 36 H 6.137800 5.898044 7.053767 6.496891 0.956906 37 Cl 5.427327 6.471699 5.291700 5.435283 7.676804 38 H 7.226136 7.489471 7.870563 7.627959 2.838525 39 Br 7.396968 7.991468 7.705112 7.812792 5.261619 40 O 4.308708 5.093615 3.973528 4.935052 6.547507 41 C 5.482494 6.126840 5.170981 6.215456 6.734521 42 H 6.264886 6.973050 6.025260 6.898790 6.996343 43 H 5.967938 6.569486 5.482424 6.748355 7.647692 44 H 5.366946 5.856759 5.193791 6.196100 5.934724 45 H 4.698917 5.582515 4.240939 5.188416 7.388146 36 37 38 39 40 36 H 0.000000 37 Cl 8.410292 0.000000 38 H 3.651141 6.864912 0.000000 39 Br 6.184794 5.029914 2.934081 0.000000 40 O 7.329412 3.095380 6.209764 4.751740 0.000000 41 C 7.590162 4.036493 6.059136 4.358039 1.431350 42 H 7.900305 3.820723 5.869337 3.719155 2.091202 43 H 8.480548 4.686299 7.067897 5.338197 2.066915 44 H 6.788504 4.764399 5.411776 4.137450 2.035256 45 H 8.161416 2.587777 6.937030 5.228285 0.963179 41 42 43 44 45 41 C 0.000000 42 H 1.090572 0.000000 43 H 1.087945 1.781380 0.000000 44 H 1.087060 1.782104 1.774837 0.000000 45 H 1.974757 2.365834 2.329981 2.843343 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267908 1.285319 0.074155 2 6 0 -0.871908 2.092862 -0.422975 3 1 0 -0.923420 1.985923 -1.508675 4 1 0 -0.633244 3.141708 -0.247226 5 6 0 -2.231363 1.757172 0.195475 6 1 0 -2.094373 1.550441 1.261269 7 6 0 -3.107698 -0.518006 0.329099 8 1 0 -2.809420 -0.359860 1.370893 9 6 0 -2.321869 -1.729468 -0.200771 10 1 0 -2.540194 -1.855036 -1.267823 11 6 0 -0.816654 -1.564953 -0.035694 12 6 0 0.022020 -2.782861 -0.406236 13 1 0 -0.425500 -3.304997 -1.254470 14 6 0 1.336683 -2.165895 -0.861038 15 1 0 1.933816 -2.812331 -1.492094 16 6 0 0.834704 -0.938455 -1.605851 17 1 0 0.525913 -1.303755 -2.589755 18 6 0 1.662831 0.312991 -1.811366 19 1 0 1.251263 0.847232 -2.666395 20 1 0 2.699255 0.073521 -2.039610 21 6 0 1.617015 1.260057 -0.597917 22 1 0 2.363696 0.971599 0.132339 23 8 0 -0.335902 -0.519979 -0.900503 24 1 0 -0.605884 -1.275352 1.000833 25 1 0 0.138486 0.620094 0.910090 26 8 0 -2.759740 0.611483 -0.448196 27 6 0 -4.610284 -0.730330 0.266955 28 1 0 -4.922793 -1.557857 0.902572 29 1 0 -5.120879 0.166759 0.614518 30 1 0 -4.926537 -0.931619 -0.757365 31 6 0 -3.199574 2.916353 0.036745 32 1 0 -4.167621 2.647761 0.455924 33 1 0 -2.830816 3.804917 0.554065 34 1 0 -3.332045 3.158472 -1.020084 35 8 0 -2.645510 -2.897900 0.526141 36 1 0 -3.508242 -3.209830 0.253995 37 17 0 2.095512 2.901528 -1.153937 38 1 0 0.128966 -3.486536 0.412061 39 35 0 2.490657 -1.766005 0.678559 40 8 0 0.787797 2.566555 1.631571 41 6 0 1.482380 1.949682 2.720509 42 1 0 2.436350 1.532094 2.396613 43 1 0 1.650739 2.683254 3.506098 44 1 0 0.841885 1.156900 3.098614 45 1 0 1.315598 3.292618 1.282325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2788264 0.2291172 0.1559064 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.9295119195 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.8827199844 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 7.98D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000215 0.001425 -0.007277 Ang= -0.85 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23335563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1341 511. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2540 487. Error on total polarization charges = 0.01596 SCF Done: E(RwB97XD) = -3883.72686220 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041848 -0.000038784 0.000031265 2 6 0.000116670 0.000039014 0.000059975 3 1 0.000006492 -0.000048991 -0.000112085 4 1 0.000023210 -0.000027835 -0.000026502 5 6 0.000137166 0.000236741 -0.000180354 6 1 0.000098005 0.000082802 0.000145853 7 6 0.000137945 -0.000081567 -0.000065227 8 1 -0.000106719 -0.000106690 0.000393642 9 6 0.000017146 0.000172009 -0.000084926 10 1 0.000019487 0.000007517 0.000149181 11 6 -0.000096134 0.000055284 -0.000012601 12 6 -0.000185013 -0.000119033 -0.000002650 13 1 0.000000869 0.000125725 0.000146763 14 6 -0.000038903 0.000118792 -0.000083769 15 1 0.000048195 -0.000018765 -0.000009363 16 6 0.000013320 0.000047240 -0.000043737 17 1 0.000030259 0.000036306 0.000119271 18 6 -0.000061409 -0.000022612 0.000001281 19 1 0.000068721 -0.000063428 0.000139984 20 1 0.000027225 -0.000000511 0.000004205 21 6 0.000098053 -0.000040997 0.000005175 22 1 -0.000060816 -0.000036201 -0.000089957 23 8 0.000046141 -0.000020202 0.000005797 24 1 0.000008096 -0.000065657 -0.000242629 25 1 -0.000047569 0.000084773 -0.000089703 26 8 0.000067728 0.000599279 -0.000075254 27 6 -0.000040447 0.000087821 0.000278146 28 1 -0.000075822 -0.000315141 0.000219776 29 1 0.000148238 -0.000018657 0.000039114 30 1 0.000133570 -0.000028758 -0.000387419 31 6 -0.000039409 0.001237747 -0.000227486 32 1 -0.000298923 0.000080832 -0.000078493 33 1 0.000158098 -0.001263451 -0.000623577 34 1 0.000063003 -0.000189762 0.000890914 35 8 -0.000088621 -0.000141964 -0.000058279 36 1 0.000043957 -0.000186669 0.000069629 37 17 0.000022694 -0.000244919 0.000051356 38 1 -0.000080252 0.000113591 -0.000181490 39 35 -0.000001549 -0.000009792 -0.000141762 40 8 0.000134136 0.000247531 -0.000072394 41 6 -0.000156325 -0.000170185 0.000043455 42 1 -0.000110313 0.000027603 -0.000064384 43 1 -0.000094533 -0.000038796 0.000051555 44 1 0.000001052 0.000305954 -0.000094817 45 1 -0.000128565 -0.000407195 0.000202517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263451 RMS 0.000224036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 33 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 24 25 26 27 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00004 0.00086 0.00148 0.00199 Eigenvalues --- 0.00250 0.00252 0.00305 0.00349 0.00368 Eigenvalues --- 0.00458 0.00493 0.00532 0.00630 0.00763 Eigenvalues --- 0.00826 0.00883 0.00971 0.01135 0.01277 Eigenvalues --- 0.01401 0.01596 0.01767 0.01897 0.02176 Eigenvalues --- 0.02389 0.02542 0.02649 0.02908 0.03140 Eigenvalues --- 0.03201 0.03390 0.04032 0.04118 0.04239 Eigenvalues --- 0.04607 0.04919 0.04969 0.05038 0.05152 Eigenvalues --- 0.05382 0.05564 0.05636 0.05759 0.05925 Eigenvalues --- 0.06133 0.06158 0.06333 0.06417 0.06513 Eigenvalues --- 0.06830 0.07113 0.07412 0.07959 0.08255 Eigenvalues --- 0.09102 0.09300 0.09598 0.09899 0.10093 Eigenvalues --- 0.10532 0.10808 0.11250 0.11359 0.11792 Eigenvalues --- 0.12774 0.13095 0.13432 0.13480 0.14090 Eigenvalues --- 0.14848 0.14924 0.15850 0.16241 0.17495 Eigenvalues --- 0.18164 0.18539 0.19154 0.19238 0.19610 Eigenvalues --- 0.20967 0.23670 0.24144 0.25417 0.27693 Eigenvalues --- 0.29759 0.30943 0.32395 0.34557 0.35769 Eigenvalues --- 0.38176 0.40621 0.44450 0.49078 0.49841 Eigenvalues --- 0.51515 0.53033 0.57167 0.58533 0.61195 Eigenvalues --- 0.63552 0.65933 0.67487 0.68483 0.72849 Eigenvalues --- 0.73211 0.73541 0.75702 0.76688 0.78895 Eigenvalues --- 0.81000 0.81094 0.81978 0.83544 0.84051 Eigenvalues --- 0.84234 0.84894 0.85423 0.86309 0.87380 Eigenvalues --- 0.87869 0.89067 0.91104 0.92028 0.93032 Eigenvalues --- 0.95592 0.98911 1.18781 1.20358 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54362 0.45154 -0.26764 -0.21509 -0.21127 Z43 Z45 X4 Z23 Z3 1 -0.19744 -0.16333 -0.14925 -0.13733 0.13021 RFO step: Lambda0=4.940506609D-08 Lambda=-1.53704798D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 TrRot= 0.002497 -0.000890 -0.000821 -0.962814 0.000811 0.962658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47181 0.00004 0.00000 -0.00638 -0.00342 -0.47523 Y1 2.53700 -0.00004 0.00000 -0.00278 -0.00369 2.53332 Z1 0.14605 0.00003 0.00000 -0.00492 -0.00383 0.14221 X2 -2.92687 0.00012 0.00000 0.00206 0.00458 -2.92229 Y2 3.23008 0.00004 0.00000 0.00359 0.00384 3.23392 Z2 -1.01288 0.00006 0.00000 -0.01778 -0.01509 -1.02797 X3 -2.77693 0.00001 0.00000 0.00778 0.00932 -2.76761 Y3 2.98268 -0.00005 0.00000 -0.00820 -0.00662 2.97606 Z3 -3.05641 -0.00011 0.00000 -0.01605 -0.01361 -3.07002 X4 -3.20057 0.00002 0.00000 0.00946 0.01243 -3.18814 Y4 5.25131 -0.00003 0.00000 0.00585 0.00596 5.25727 Z4 -0.72674 -0.00003 0.00000 -0.02873 -0.02458 -0.75131 X5 -5.22018 0.00014 0.00000 -0.00518 -0.00242 -5.22261 Y5 1.77526 0.00024 0.00000 0.01531 0.01525 1.79051 Z5 -0.01677 -0.00018 0.00000 -0.01684 -0.01405 -0.03082 X6 -5.01557 0.00010 0.00000 -0.01904 -0.01536 -5.03093 Y6 1.51953 0.00008 0.00000 0.04085 0.03940 1.55893 Z6 2.02499 0.00015 0.00000 -0.01224 -0.00969 2.01530 X7 -5.34395 0.00014 0.00000 0.01560 0.01780 -5.32614 Y7 -2.82775 -0.00008 0.00000 0.01347 0.01321 -2.81454 Z7 0.28087 -0.00007 0.00000 0.03097 0.03075 0.31162 X8 -5.08231 -0.00011 0.00000 0.03727 0.04047 -5.04184 Y8 -2.33203 -0.00011 0.00000 0.02684 0.02521 -2.30682 Z8 2.27302 0.00039 0.00000 0.02758 0.02757 2.30058 X9 -3.09493 0.00002 0.00000 0.00385 0.00542 -3.08951 Y9 -4.48879 0.00017 0.00000 0.00557 0.00549 -4.48329 Z9 -0.51397 -0.00008 0.00000 0.01515 0.01278 -0.50119 X10 -3.23165 0.00002 0.00000 -0.01570 -0.01514 -3.24679 Y10 -4.87588 0.00001 0.00000 0.00193 0.00322 -4.87266 Z10 -2.54474 0.00015 0.00000 0.01804 0.01549 -2.52925 X11 -0.55913 -0.00010 0.00000 0.01069 0.01268 -0.54645 Y11 -3.22719 0.00006 0.00000 0.00008 -0.00071 -3.22790 Z11 -0.00121 -0.00001 0.00000 -0.00818 -0.01089 -0.01210 X12 1.76223 -0.00019 0.00000 0.00407 0.00557 1.76780 Y12 -4.86222 -0.00012 0.00000 -0.00312 -0.00394 -4.86616 Z12 -0.48805 0.00000 0.00000 -0.02717 -0.03204 -0.52009 X13 1.43732 0.00000 0.00000 -0.00591 -0.00536 1.43197 Y13 -6.09629 0.00013 0.00000 0.00738 0.00769 -6.08860 Z13 -2.10967 0.00015 0.00000 -0.03302 -0.03856 -2.14822 X14 3.77080 -0.00004 0.00000 0.00476 0.00623 3.77703 Y14 -2.93253 0.00012 0.00000 -0.00296 -0.00362 -2.93615 Z14 -1.20353 -0.00008 0.00000 -0.02536 -0.02988 -1.23341 X15 5.34145 0.00005 0.00000 0.00165 0.00251 5.34396 Y15 -3.71259 -0.00002 0.00000 -0.00092 -0.00112 -3.71371 Z15 -2.25817 -0.00001 0.00000 -0.03325 -0.03902 -2.29719 X16 2.21770 0.00001 0.00000 0.00194 0.00298 2.22068 Y16 -1.08953 0.00005 0.00000 0.00602 0.00663 -1.08290 Z16 -2.76952 -0.00004 0.00000 -0.01301 -0.01558 -2.78510 X17 2.06026 0.00003 0.00000 -0.00122 -0.00119 2.05907 Y17 -1.95889 0.00004 0.00000 0.01644 0.01832 -1.94057 Z17 -4.63861 0.00012 0.00000 -0.01803 -0.02109 -4.65970 X18 2.92006 -0.00006 0.00000 0.00327 0.00458 2.92464 Y18 1.66137 -0.00002 0.00000 0.00807 0.00880 1.67018 Z18 -3.13253 0.00000 0.00000 0.00311 0.00204 -3.13049 X19 1.98658 0.00007 0.00000 0.00563 0.00626 1.99283 Y19 2.32781 -0.00006 0.00000 0.01898 0.02100 2.34880 Z19 -4.84113 0.00014 0.00000 0.00592 0.00574 -4.83539 X20 4.94544 0.00003 0.00000 0.00377 0.00500 4.95044 Y20 1.89543 0.00000 0.00000 0.00900 0.00959 1.90502 Z20 -3.39675 0.00000 0.00000 0.00694 0.00510 -3.39165 X21 2.04179 0.00010 0.00000 0.00174 0.00434 2.04613 Y21 3.34243 -0.00004 0.00000 -0.00503 -0.00563 3.33681 Z21 -0.92540 0.00001 0.00000 0.01264 0.01310 -0.91230 X22 3.43225 -0.00006 0.00000 -0.00513 -0.00184 3.43040 Y22 3.32502 -0.00004 0.00000 -0.02224 -0.02407 3.30095 Z22 0.57753 -0.00009 0.00000 0.01874 0.01853 0.59606 X23 -0.23557 0.00005 0.00000 0.00272 0.00428 -0.23129 Y23 -1.08083 -0.00002 0.00000 0.00048 0.00072 -1.08011 Z23 -1.63953 0.00001 0.00000 -0.00946 -0.01089 -1.65042 X24 -0.53550 0.00001 0.00000 0.02904 0.03204 -0.50345 Y24 -2.55407 -0.00007 0.00000 -0.00158 -0.00369 -2.55776 Z24 1.95869 -0.00024 0.00000 -0.00790 -0.01019 1.94851 X25 -0.41034 -0.00005 0.00000 -0.02083 -0.01732 -0.42766 Y25 1.29032 0.00008 0.00000 -0.00676 -0.00874 1.28157 Z25 1.75151 -0.00009 0.00000 -0.00791 -0.00768 1.74383 X26 -5.32349 0.00007 0.00000 0.00556 0.00740 -5.31609 Y26 -0.61440 0.00060 0.00000 0.00207 0.00281 -0.61159 Z26 -1.21793 -0.00008 0.00000 0.01127 0.01251 -1.20542 X27 -7.86102 -0.00004 0.00000 0.00746 0.00932 -7.85170 Y27 -4.17034 0.00009 0.00000 0.01443 0.01475 -4.15559 Z27 -0.03412 0.00028 0.00000 0.06819 0.06824 0.03412 X28 -7.98856 -0.00008 0.00000 0.01759 0.01976 -7.96879 Y28 -5.82741 -0.00032 0.00000 0.01050 0.01002 -5.81740 Z28 1.18029 0.00022 0.00000 0.07247 0.07147 1.25176 X29 -9.39292 0.00015 0.00000 0.02107 0.02338 -9.36955 Y29 -2.89560 -0.00002 0.00000 0.02010 0.02030 -2.87530 Z29 0.48025 0.00004 0.00000 0.08966 0.09127 0.57152 X30 -8.12979 0.00013 0.00000 -0.02036 -0.01949 -8.14928 Y30 -4.75388 -0.00003 0.00000 0.01483 0.01649 -4.73738 Z30 -1.99268 -0.00039 0.00000 0.06721 0.06701 -1.92567 X31 -7.64927 -0.00004 0.00000 -0.00168 0.00104 -7.64823 Y31 3.21098 0.00124 0.00000 0.00519 0.00589 3.21687 Z31 -0.54051 -0.00023 0.00000 -0.05644 -0.05157 -0.59208 X32 -9.26008 -0.00030 0.00000 -0.00851 -0.00564 -9.26573 Y32 2.12202 0.00008 0.00000 0.01432 0.01482 2.13685 Z32 0.13109 -0.00008 0.00000 -0.05745 -0.05256 0.07853 X33 -7.64474 0.00016 0.00000 -0.01073 -0.00729 -7.65203 Y33 5.03841 -0.00126 0.00000 0.01631 0.01640 5.05481 Z33 0.41932 -0.00062 0.00000 -0.08686 -0.08077 0.33855 X34 -7.86987 0.00006 0.00000 0.01886 0.02069 -7.84918 Y34 3.53271 -0.00019 0.00000 -0.02584 -0.02376 3.50895 Z34 -2.56741 0.00089 0.00000 -0.06004 -0.05489 -2.62229 X35 -3.03944 -0.00009 0.00000 0.01159 0.01345 -3.02599 Y35 -6.75688 -0.00014 0.00000 0.00770 0.00667 -6.75021 Z35 0.89635 -0.00006 0.00000 0.01836 0.01445 0.91079 X36 -4.32584 0.00004 0.00000 0.01240 0.01381 -4.31204 Y36 -7.87078 -0.00019 0.00000 0.00230 0.00188 -7.86890 Z36 0.28452 0.00007 0.00000 0.02302 0.01896 0.30348 X37 1.93192 0.00002 0.00000 0.02003 0.02263 1.95455 Y37 6.55446 -0.00024 0.00000 0.00317 0.00330 6.55776 Z37 -2.02742 0.00005 0.00000 0.03468 0.03732 -1.99010 X38 2.26983 -0.00008 0.00000 0.00866 0.01071 2.28054 Y38 -6.02602 0.00011 0.00000 -0.01322 -0.01519 -6.04121 Z38 1.12074 -0.00018 0.00000 -0.03612 -0.04201 1.07873 X39 5.31514 0.00000 0.00000 0.01648 0.01959 5.33473 Y39 -1.44712 -0.00001 0.00000 -0.01636 -0.01928 -1.46641 Z39 1.82959 -0.00014 0.00000 -0.02356 -0.02783 1.80176 X40 -0.61559 0.00013 0.00000 -0.02652 -0.02180 -0.63739 Y40 5.18257 0.00025 0.00000 -0.01015 -0.01298 5.16960 Z40 3.05627 -0.00007 0.00000 0.00148 0.00440 3.06067 X41 0.83473 -0.00016 0.00000 -0.05549 -0.04985 0.78489 Y41 4.55604 -0.00017 0.00000 -0.02919 -0.03371 4.52233 Z41 5.25179 0.00004 0.00000 0.01441 0.01624 5.26802 X42 2.84280 -0.00011 0.00000 -0.05299 -0.04756 2.79524 Y42 4.41849 0.00003 0.00000 -0.04855 -0.05310 4.36538 Z42 4.80910 -0.00006 0.00000 0.03301 0.03380 4.84291 X43 0.54023 -0.00009 0.00000 -0.05536 -0.04882 0.49140 Y43 5.98545 -0.00004 0.00000 -0.02924 -0.03468 5.95077 Z43 6.69984 0.00005 0.00000 0.01445 0.01737 6.71721 X44 0.14496 0.00000 0.00000 -0.08112 -0.07545 0.06951 Y44 2.74457 0.00031 0.00000 -0.02230 -0.02715 2.71743 Z44 5.93204 -0.00009 0.00000 0.00307 0.00403 5.93606 X45 -0.08756 -0.00013 0.00000 -0.00498 -0.00030 -0.08785 Y45 6.80381 -0.00041 0.00000 -0.01352 -0.01601 6.78780 Z45 2.41932 0.00020 0.00000 0.01440 0.01814 2.43747 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.091268 0.001800 NO RMS Displacement 0.025678 0.001200 NO Predicted change in Energy=-5.530808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251481 1.340573 0.075257 2 6 0 -1.546409 1.711319 -0.543980 3 1 0 -1.464557 1.574865 -1.624585 4 1 0 -1.687094 2.782026 -0.397578 5 6 0 -2.763684 0.947498 -0.016310 6 1 0 -2.662252 0.824950 1.066450 7 6 0 -2.818474 -1.489392 0.164901 8 1 0 -2.668024 -1.220718 1.217415 9 6 0 -1.634899 -2.372456 -0.265217 10 1 0 -1.718125 -2.578499 -1.338421 11 6 0 -0.289170 -1.708130 -0.006403 12 6 0 0.935477 -2.575061 -0.275221 13 1 0 0.757765 -3.221948 -1.136790 14 6 0 1.998718 -1.553742 -0.652690 15 1 0 2.827900 -1.965209 -1.215620 16 6 0 1.175134 -0.573047 -1.473812 17 1 0 1.089612 -1.026905 -2.465809 18 6 0 1.547653 0.883819 -1.656583 19 1 0 1.054562 1.242933 -2.558777 20 1 0 2.619657 1.008095 -1.794783 21 6 0 1.082764 1.765761 -0.482771 22 1 0 1.815291 1.746788 0.315422 23 8 0 -0.122393 -0.571569 -0.873365 24 1 0 -0.266416 -1.353508 1.031105 25 1 0 -0.226310 0.678179 0.922796 26 8 0 -2.813156 -0.323638 -0.637879 27 6 0 -4.154940 -2.199044 0.018056 28 1 0 -4.216904 -3.078433 0.662403 29 1 0 -4.958150 -1.521544 0.302433 30 1 0 -4.312414 -2.506915 -1.019020 31 6 0 -4.047268 1.702294 -0.313317 32 1 0 -4.903212 1.130770 0.041558 33 1 0 -4.049281 2.674891 0.179153 34 1 0 -4.153605 1.856858 -1.387658 35 8 0 -1.601286 -3.572057 0.481972 36 1 0 -2.281832 -4.164044 0.160597 37 17 0 1.034302 3.470217 -1.053115 38 1 0 1.206810 -3.196871 0.570840 39 35 0 2.823018 -0.775989 0.953451 40 8 0 -0.337291 2.735632 1.619635 41 6 0 0.415344 2.393114 2.787718 42 1 0 1.479178 2.310062 2.562755 43 1 0 0.260039 3.149011 3.554593 44 1 0 0.036782 1.438001 3.141230 45 1 0 -0.046490 3.591948 1.289851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482479 0.000000 3 H 2.101406 1.092258 0.000000 4 H 2.088622 1.089788 1.735599 0.000000 5 C 2.544417 1.530888 2.160525 2.160997 0.000000 6 H 2.657094 2.150405 3.039492 2.631437 1.094383 7 C 3.821804 3.516420 3.798029 4.454370 2.444232 8 H 3.701948 3.599636 4.164203 4.426329 2.496475 9 C 3.976977 4.094234 4.178306 5.156445 3.515424 10 H 4.416860 4.366138 4.170925 5.442552 3.908174 11 C 3.050029 3.682699 3.844231 4.718973 3.629832 12 C 4.106567 4.960347 4.980244 5.965838 5.114611 13 H 4.827445 5.477021 5.309056 6.524681 5.571387 14 C 3.737694 4.820826 4.767288 5.696417 5.416794 15 H 4.698632 5.753480 5.578940 6.602318 6.417790 16 C 2.845485 3.672834 3.406498 4.539509 4.466616 17 H 3.722969 4.259097 3.741744 5.147390 4.974556 18 C 2.538656 3.390554 3.090627 3.956243 4.613261 19 H 2.941669 3.323228 2.707186 3.815268 4.596785 20 H 3.442532 4.406261 4.126863 4.862830 5.669833 21 C 1.507445 2.630449 2.798040 2.951638 3.960089 22 H 2.119962 3.469993 3.814523 3.721127 4.660035 23 O 2.138418 2.710700 2.640628 3.731120 3.165206 24 H 2.858660 3.675927 4.130811 4.600228 3.553597 25 H 1.075975 2.227436 2.970934 2.881571 2.718956 26 O 3.136931 2.398857 2.529155 3.312236 1.415832 27 C 5.269644 4.734053 4.917196 5.574412 3.440566 28 H 5.966316 5.615036 5.870172 6.470586 4.333661 29 H 5.513261 4.775751 5.050380 5.450737 3.318651 30 H 5.700156 5.066552 5.013774 5.937288 3.916243 31 C 3.832732 2.511491 2.899321 2.596795 1.518394 32 H 4.656581 3.456591 3.846765 3.641827 2.148142 33 H 4.026721 2.777726 3.338311 2.433932 2.162140 34 H 4.199195 2.744166 2.714154 2.814226 2.153929 35 O 5.110902 5.382346 5.563010 6.415243 4.693168 36 H 5.867743 5.962983 6.065467 6.993794 5.137250 37 Cl 2.731638 3.164333 3.187982 2.882590 4.675872 38 H 4.791723 5.737017 5.892840 6.712654 5.769347 39 Br 3.834528 5.246036 5.527756 5.901344 5.926389 40 O 2.082945 2.681867 3.625337 2.427606 3.429450 41 C 2.984954 3.926007 4.865385 3.836354 4.478683 42 H 3.181625 4.377724 5.171064 4.360229 5.148790 43 H 3.954476 4.704095 5.681201 4.421047 5.171161 44 H 3.081035 4.020195 4.998574 4.159485 4.248913 45 H 2.566311 3.024806 3.817521 2.488970 4.010276 6 7 8 9 10 6 H 0.000000 7 C 2.488649 0.000000 8 H 2.051239 1.096634 0.000000 9 C 3.612782 1.538068 2.142906 0.000000 10 H 4.272966 2.157984 3.046010 1.095969 0.000000 11 C 3.633046 2.544517 2.719237 1.522924 2.138627 12 C 5.128724 3.932497 4.128853 2.578368 2.858673 13 H 5.738306 4.181582 4.613376 2.684421 2.566070 14 C 5.508017 4.886504 5.038519 3.744809 3.916028 15 H 6.567694 5.832133 6.056328 4.581014 4.588851 16 C 4.809663 4.412932 4.736249 3.548924 3.522942 17 H 5.475646 4.733673 5.265314 3.751809 3.400269 18 C 5.014147 5.292730 5.519137 4.761077 4.770134 19 H 5.208809 5.466665 5.846953 5.056150 4.876515 20 H 6.009889 6.296910 6.480781 5.645258 5.646971 21 C 4.160572 5.122027 5.087053 4.955589 5.239247 22 H 4.632734 5.653962 5.451587 5.404546 5.824803 23 O 3.487697 3.031377 3.357528 2.429138 2.605840 24 H 3.238357 2.698476 2.412482 2.142767 3.036892 25 H 2.444584 3.462959 3.107182 3.563969 4.236103 26 O 2.060767 1.415438 2.065897 2.392660 2.602739 27 C 3.531541 1.520300 2.146276 2.541834 2.814619 28 H 4.220971 2.174435 2.481566 2.832955 3.239927 29 H 3.370594 2.144333 2.484424 3.477107 3.782501 30 H 4.263044 2.160759 3.059406 2.784850 2.614857 31 C 2.142839 3.453330 3.576235 4.735549 4.980054 32 H 2.483109 3.350611 3.450826 4.800893 5.080137 33 H 2.476576 4.342389 4.261646 5.612701 5.944360 34 H 3.051493 3.923060 4.297072 5.048846 5.060274 35 O 4.560803 2.433017 2.684697 1.413670 2.077171 36 H 5.084815 2.727960 3.151059 1.951827 2.253614 37 Cl 5.015427 6.397278 6.392762 6.471649 6.651632 38 H 5.602706 4.391262 4.397452 3.074729 3.547240 39 Br 5.715239 5.740835 5.515343 4.889466 5.396638 40 O 3.059766 5.111101 4.609426 5.597233 6.236729 41 C 3.859210 5.693031 5.003279 6.019516 6.803944 42 H 4.647142 6.217343 5.610315 6.294511 7.024240 43 H 4.486859 6.517825 5.755909 6.976269 7.788395 44 H 3.459094 5.057732 4.252744 5.377544 6.267315 45 H 3.814236 5.896560 5.480825 6.365170 6.912061 11 12 13 14 15 11 C 0.000000 12 C 1.524333 0.000000 13 H 2.159975 1.091946 0.000000 14 C 2.382426 1.521859 2.134766 0.000000 15 H 3.353270 2.199440 2.423028 1.083392 0.000000 16 C 2.363449 2.345659 2.702676 1.521281 2.176330 17 H 2.900653 2.686861 2.587397 2.095574 2.337741 18 C 3.579834 3.774490 4.213245 2.674503 3.154433 19 H 4.126622 4.450380 4.695241 3.513686 3.903969 20 H 4.363194 4.240818 4.668282 2.872796 3.036335 21 C 3.765243 4.348276 5.040893 3.447745 4.183624 22 H 4.058175 4.449866 5.283523 3.444471 4.141061 23 O 1.439170 2.343255 2.805098 2.347865 3.280793 24 H 1.096675 2.154814 3.039701 2.829503 3.872563 25 H 2.561608 3.656305 4.518992 3.523404 4.570396 26 O 2.947217 4.387787 4.626077 4.966639 5.903394 27 C 3.896892 5.112704 5.149240 6.223649 7.094835 28 H 4.213327 5.261136 5.291977 6.533613 7.375330 29 H 4.682902 6.014850 6.134690 7.022200 7.945055 30 H 4.224920 5.300778 5.121705 6.393209 7.163532 31 C 5.084142 6.566961 6.929258 6.875383 7.844277 32 H 5.417660 6.922703 7.237494 7.438092 8.422332 33 H 5.777866 7.253707 7.720887 7.426411 8.412582 34 H 5.436070 6.839457 7.069565 7.072725 7.961106 35 O 2.331176 2.828871 2.882376 4.280313 5.008141 36 H 3.167034 3.614676 3.436555 5.079195 5.730464 37 Cl 5.446326 6.095922 6.698399 5.131336 5.726016 38 H 2.188039 1.084476 1.765863 2.196364 2.708572 39 Br 3.387613 2.882551 3.823230 1.965721 2.473689 40 O 4.732160 5.780474 6.655057 5.386940 6.336798 41 C 5.012351 5.859599 6.859150 5.470024 6.390785 42 H 5.086599 5.675750 6.694042 5.053512 5.862858 43 H 6.047656 6.920165 7.927542 6.545237 7.450107 44 H 4.462284 5.346443 6.366820 5.214743 6.193086 45 H 5.461684 6.437834 7.277677 5.868089 6.739547 16 17 18 19 20 16 C 0.000000 17 H 1.094239 0.000000 18 C 1.514805 2.124975 0.000000 19 H 2.118837 2.272011 1.089062 0.000000 20 H 2.165567 2.632972 1.087997 1.757373 0.000000 21 C 2.541794 3.425124 1.540057 2.141016 2.158118 22 H 2.998798 3.994399 2.169135 3.015560 2.376055 23 O 1.429726 2.052356 2.349604 2.741944 3.295935 24 H 2.993626 3.764822 3.939561 4.623174 4.678913 25 H 3.045217 4.015172 3.137264 3.752457 3.948874 26 O 4.082579 4.366636 4.638142 4.593827 5.712040 27 C 5.768815 5.920204 6.695373 6.754716 7.711504 28 H 6.317788 6.492579 7.369345 7.539135 8.335229 29 H 6.455375 6.669577 7.207564 7.209824 8.259573 30 H 5.836084 5.784938 6.800290 6.725819 7.810936 31 C 5.813555 6.202362 5.811833 5.593012 6.864733 32 H 6.491967 6.845173 6.675202 6.501492 7.744724 33 H 6.369922 6.863478 6.156584 5.966237 7.151878 34 H 5.857245 6.080281 5.789945 5.373400 6.838364 35 O 4.530747 4.733724 5.860381 6.283615 6.631574 36 H 5.245681 5.301536 6.591511 6.911000 7.389123 37 Cl 4.067530 4.714114 2.705024 2.688536 3.020839 38 H 3.326569 3.734130 4.661504 5.434109 5.027330 39 Br 2.940802 3.841744 3.345714 4.420320 3.282850 40 O 4.775374 5.734421 4.209017 4.650219 4.835925 41 C 5.247479 6.304817 4.828240 5.506045 5.270350 42 H 4.969772 6.047608 4.454399 5.248729 4.688704 43 H 6.322656 7.373717 5.826268 6.452728 6.226327 44 H 5.161276 6.214748 5.060519 5.793445 5.587511 45 H 5.145618 6.060488 4.307752 4.641350 4.826966 21 22 23 24 25 21 C 0.000000 22 H 1.083544 0.000000 23 O 2.658586 3.246939 0.000000 24 H 3.720477 3.802307 2.063777 0.000000 25 H 2.207290 2.383057 2.190631 2.034967 0.000000 26 O 4.423556 5.159261 2.712403 3.214347 3.182942 27 C 6.588175 7.162518 4.439002 4.106314 4.952888 28 H 7.270772 7.732433 5.040632 4.326391 5.486782 29 H 6.922107 7.520749 5.066507 4.750954 5.254897 30 H 6.902991 7.577829 4.617690 4.680114 5.532787 31 C 5.133223 5.896346 4.570422 5.043832 4.144456 32 H 6.042354 6.752241 5.156673 5.352636 4.780673 33 H 5.253813 5.939120 5.202667 5.591412 4.376639 34 H 5.314761 6.208085 4.734176 5.591699 4.706498 35 O 6.052038 6.323832 3.609292 2.646769 4.488808 36 H 6.848140 7.193631 4.317190 3.566343 5.315378 37 Cl 1.798002 2.335176 4.207884 5.413332 3.645386 38 H 5.074761 4.987509 3.277914 2.404210 4.146531 39 Br 3.398781 2.790519 3.471958 3.143908 3.378453 40 O 2.716122 2.704144 4.147145 4.131883 2.175089 41 C 3.396340 2.913733 4.741523 4.193765 2.613552 42 H 3.119076 2.341102 4.761906 4.337602 2.874229 43 H 4.346328 3.857106 5.796187 5.188239 3.642513 44 H 3.786144 3.353153 4.492291 3.512418 2.359660 45 H 2.784307 2.796491 4.692562 4.957101 2.942297 26 27 28 29 30 26 O 0.000000 27 C 2.397453 0.000000 28 H 3.354122 1.091947 0.000000 29 H 2.630620 1.088587 1.761513 0.000000 30 H 2.675769 1.093211 1.778466 1.770358 0.000000 31 C 2.394321 3.916866 4.882229 3.406169 4.276185 32 H 2.635388 3.412935 4.309740 2.665679 3.834921 33 H 3.344655 4.877741 5.776017 4.295499 5.325032 34 H 2.667121 4.292595 5.344516 3.862292 4.382194 35 O 3.643476 2.936244 2.667897 3.937686 3.276846 36 H 3.958356 2.718469 2.274832 3.763721 2.874167 37 Cl 5.419289 7.759907 8.567554 7.916102 8.019641 38 H 5.086905 5.481751 5.425779 6.394176 5.784940 39 Br 5.873961 7.182753 7.412587 7.843867 7.602706 40 O 4.537115 6.441314 7.054860 6.419573 7.088611 41 C 5.434949 7.046023 7.477467 7.097579 7.800849 42 H 5.966956 7.651850 8.067996 7.824925 8.341158 43 H 6.251451 7.784653 8.196880 7.721407 8.591552 44 H 5.050464 6.368112 6.681063 6.462741 7.196218 45 H 5.167436 7.213349 7.891769 7.158715 7.792633 31 32 33 34 35 31 C 0.000000 32 H 1.088676 0.000000 33 H 1.090172 1.769870 0.000000 34 H 1.090599 1.769681 1.770581 0.000000 35 O 5.868057 5.763095 6.716304 6.283547 0.000000 36 H 6.144532 5.909387 7.063657 6.492448 0.957535 37 Cl 5.430949 6.474981 5.290920 5.443273 7.674402 38 H 7.238017 7.506063 7.890342 7.622987 2.834443 39 Br 7.412653 8.010113 7.728946 7.815750 5.254975 40 O 4.309063 5.090535 3.982154 4.937642 6.532909 41 C 5.478007 6.117348 5.178502 6.212619 6.705709 42 H 6.259615 6.962906 6.031460 6.894882 6.958321 43 H 5.967128 6.563068 5.494417 6.750982 7.620911 44 H 5.355671 5.840026 5.196125 6.184303 5.903863 45 H 4.706077 5.585998 4.254054 5.200767 7.375163 36 37 38 39 40 36 H 0.000000 37 Cl 8.411408 0.000000 38 H 3.643398 6.864186 0.000000 39 Br 6.177947 5.025543 2.935845 0.000000 40 O 7.315433 3.092648 6.219229 4.771041 0.000000 41 C 7.561273 4.036739 6.065386 4.382311 1.431152 42 H 7.863180 3.823401 5.862441 3.730881 2.090489 43 H 8.453466 4.683335 7.075972 5.361010 2.066821 44 H 6.755964 4.766285 5.427514 4.177468 2.034460 45 H 8.150299 2.583103 6.940879 5.236995 0.962600 41 42 43 44 45 41 C 0.000000 42 H 1.090527 0.000000 43 H 1.087932 1.781538 0.000000 44 H 1.086518 1.782029 1.774336 0.000000 45 H 1.973347 2.364568 2.327919 2.841483 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245449 1.290043 0.072268 2 6 0 -0.898179 2.083987 -0.437155 3 1 0 -0.943223 1.968404 -1.522345 4 1 0 -0.670382 3.136135 -0.267648 5 6 0 -2.257007 1.738083 0.177301 6 1 0 -2.123716 1.549278 1.247002 7 6 0 -3.091902 -0.553771 0.334220 8 1 0 -2.786756 -0.387662 1.374364 9 6 0 -2.295963 -1.756895 -0.199284 10 1 0 -2.518781 -1.884888 -1.264703 11 6 0 -0.792122 -1.575832 -0.041240 12 6 0 0.059377 -2.783017 -0.417069 13 1 0 -0.381336 -3.304756 -1.269071 14 6 0 1.367970 -2.149282 -0.866534 15 1 0 1.974501 -2.786688 -1.498652 16 6 0 0.853336 -0.924570 -1.607835 17 1 0 0.553209 -1.289016 -2.594984 18 6 0 1.667308 0.337964 -1.803001 19 1 0 1.255194 0.870890 -2.658692 20 1 0 2.708225 0.112264 -2.025016 21 6 0 1.601676 1.279050 -0.585699 22 1 0 2.343105 0.993630 0.151109 23 8 0 -0.325826 -0.523859 -0.905606 24 1 0 -0.580305 -1.286460 0.995145 25 1 0 0.113584 0.624537 0.907394 26 8 0 -2.763614 0.575870 -0.452929 27 6 0 -4.593785 -0.784819 0.286517 28 1 0 -4.893260 -1.619573 0.923580 29 1 0 -5.108913 0.105861 0.641981 30 1 0 -4.917252 -0.986260 -0.738130 31 6 0 -3.241316 2.879368 -0.007427 32 1 0 -4.209205 2.604198 0.408128 33 1 0 -2.890046 3.780950 0.494801 34 1 0 -3.368162 3.099710 -1.067977 35 8 0 -2.602617 -2.929113 0.528954 36 1 0 -3.460460 -3.255594 0.256212 37 17 0 2.071998 2.926660 -1.130665 38 1 0 0.172643 -3.490084 0.397372 39 35 0 2.514237 -1.741457 0.677426 40 8 0 0.731326 2.579192 1.634535 41 6 0 1.412543 1.967800 2.734689 42 1 0 2.371783 1.552030 2.424460 43 1 0 1.568248 2.704245 3.520184 44 1 0 0.769088 1.175090 3.106303 45 1 0 1.261498 3.306167 1.292449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2786310 0.2292413 0.1558747 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.6660556800 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.6192668792 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 7.96D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000143 0.001703 -0.006399 Ang= -0.76 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23402547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2778 1907. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1340 510. Error on total polarization charges = 0.01597 SCF Done: E(RwB97XD) = -3883.72688656 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019218 0.000013752 -0.000002643 2 6 -0.000055157 -0.000032293 0.000098598 3 1 0.000011008 -0.000061475 -0.000066937 4 1 -0.000015320 0.000039131 -0.000009705 5 6 0.000170692 0.000151734 0.000016628 6 1 0.000039965 0.000111483 0.000119849 7 6 -0.000214713 -0.000126917 0.000380608 8 1 -0.000147483 -0.000184810 -0.000543098 9 6 -0.000043814 0.000092735 0.000074836 10 1 0.000020631 0.000029241 -0.000059602 11 6 0.000123608 0.000037627 -0.000000986 12 6 -0.000174602 -0.000005412 0.000014675 13 1 -0.000000979 0.000088127 0.000137670 14 6 0.000097452 0.000115716 -0.000172816 15 1 -0.000233203 0.000134829 0.000131061 16 6 0.000019389 0.000025458 -0.000076937 17 1 0.000024666 0.000128762 0.000285421 18 6 -0.000052165 -0.000027025 0.000000668 19 1 0.000090678 -0.000052650 0.000195287 20 1 0.000000086 -0.000003239 0.000016747 21 6 0.000097473 -0.000024978 -0.000067115 22 1 -0.000032328 -0.000032006 -0.000098422 23 8 0.000189128 -0.000118393 -0.000004816 24 1 0.000022190 -0.000040608 -0.000205674 25 1 -0.000005599 0.000021877 0.000001969 26 8 -0.000092910 -0.000373359 0.000095709 27 6 0.000481730 -0.001114963 -0.000299936 28 1 0.000244039 0.001192941 -0.000780788 29 1 -0.000319438 0.000084282 0.000007052 30 1 0.000292844 0.000368959 0.001157546 31 6 0.000055213 0.000142768 0.000013869 32 1 -0.000126825 0.000068175 0.000003160 33 1 0.000128955 -0.000082146 0.000092101 34 1 -0.000140267 -0.000000196 -0.000195482 35 8 -0.000523470 -0.000543497 -0.000180328 36 1 0.000476969 0.000307967 0.000262306 37 17 0.000035689 -0.000255514 0.000047405 38 1 -0.000087685 0.000108297 -0.000143463 39 35 -0.000073695 -0.000116114 -0.000270023 40 8 0.000055011 -0.000167745 0.000013862 41 6 -0.000071932 0.000025399 0.000006362 42 1 -0.000065057 -0.000012806 0.000004096 43 1 -0.000078017 -0.000021370 0.000055960 44 1 -0.000027611 -0.000004581 0.000058445 45 1 -0.000075928 0.000112834 -0.000113120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192941 RMS 0.000244659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 34 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 22 23 24 25 26 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05302 -0.00004 0.00061 0.00142 0.00198 Eigenvalues --- 0.00248 0.00271 0.00306 0.00351 0.00364 Eigenvalues --- 0.00446 0.00499 0.00532 0.00630 0.00760 Eigenvalues --- 0.00806 0.00883 0.00972 0.01138 0.01281 Eigenvalues --- 0.01400 0.01602 0.01769 0.01897 0.02177 Eigenvalues --- 0.02389 0.02541 0.02651 0.02928 0.03145 Eigenvalues --- 0.03202 0.03391 0.04034 0.04122 0.04241 Eigenvalues --- 0.04607 0.04920 0.04969 0.05038 0.05154 Eigenvalues --- 0.05383 0.05565 0.05642 0.05759 0.05925 Eigenvalues --- 0.06134 0.06157 0.06338 0.06420 0.06514 Eigenvalues --- 0.06836 0.07113 0.07413 0.07960 0.08255 Eigenvalues --- 0.09101 0.09300 0.09598 0.09900 0.10093 Eigenvalues --- 0.10533 0.10809 0.11251 0.11357 0.11794 Eigenvalues --- 0.12774 0.13093 0.13433 0.13479 0.14091 Eigenvalues --- 0.14850 0.14926 0.15850 0.16240 0.17498 Eigenvalues --- 0.18167 0.18540 0.19155 0.19243 0.19622 Eigenvalues --- 0.20969 0.23670 0.24146 0.25420 0.27694 Eigenvalues --- 0.29762 0.30951 0.32396 0.34558 0.35773 Eigenvalues --- 0.38178 0.40625 0.44452 0.49080 0.49855 Eigenvalues --- 0.51515 0.53036 0.57167 0.58533 0.61193 Eigenvalues --- 0.63555 0.65936 0.67488 0.68485 0.72851 Eigenvalues --- 0.73211 0.73543 0.75708 0.76694 0.78892 Eigenvalues --- 0.81001 0.81085 0.81979 0.83550 0.84050 Eigenvalues --- 0.84231 0.84895 0.85429 0.86305 0.87386 Eigenvalues --- 0.87869 0.89069 0.91103 0.92027 0.93032 Eigenvalues --- 0.95591 0.98912 1.18779 1.20360 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54359 0.45142 -0.26749 -0.21539 -0.21133 Z43 Z45 X4 Z23 Z3 1 -0.19727 -0.16297 -0.14923 -0.13740 0.12997 RFO step: Lambda0=7.174336195D-09 Lambda=-1.77382082D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 TrRot= 0.003025 -0.001226 -0.001418 -1.038062 0.001017 1.037950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47523 -0.00002 0.00000 -0.01020 -0.00681 -0.48204 Y1 2.53332 0.00001 0.00000 -0.00463 -0.00592 2.52739 Z1 0.14221 0.00000 0.00000 -0.00226 -0.00121 0.14101 X2 -2.92229 -0.00006 0.00000 -0.00033 0.00252 -2.91977 Y2 3.23392 -0.00003 0.00000 0.00108 0.00110 3.23503 Z2 -1.02797 0.00010 0.00000 -0.01913 -0.01620 -1.04417 X3 -2.76761 0.00001 0.00000 0.01050 0.01226 -2.75535 Y3 2.97606 -0.00006 0.00000 -0.00509 -0.00330 2.97276 Z3 -3.07002 -0.00007 0.00000 -0.01725 -0.01463 -3.08465 X4 -3.18814 -0.00002 0.00000 0.00362 0.00683 -3.18131 Y4 5.25727 0.00004 0.00000 0.00260 0.00241 5.25967 Z4 -0.75131 -0.00001 0.00000 -0.02525 -0.02042 -0.77173 X5 -5.22261 0.00017 0.00000 -0.00869 -0.00549 -5.22810 Y5 1.79051 0.00015 0.00000 0.00954 0.00895 1.79946 Z5 -0.03082 0.00002 0.00000 -0.02753 -0.02467 -0.05549 X6 -5.03093 0.00004 0.00000 -0.02530 -0.02107 -5.05200 Y6 1.55893 0.00011 0.00000 0.03005 0.02764 1.58657 Z6 2.01530 0.00012 0.00000 -0.02295 -0.02036 1.99494 X7 -5.32614 -0.00021 0.00000 0.01243 0.01531 -5.31084 Y7 -2.81454 -0.00013 0.00000 0.01456 0.01364 -2.80090 Z7 0.31162 0.00038 0.00000 0.01843 0.01730 0.32892 X8 -5.04184 -0.00015 0.00000 0.03123 0.03520 -5.00664 Y8 -2.30682 -0.00018 0.00000 0.03680 0.03412 -2.27271 Z8 2.30058 -0.00054 0.00000 0.00928 0.00846 2.30904 X9 -3.08951 -0.00004 0.00000 0.00586 0.00813 -3.08138 Y9 -4.48329 0.00009 0.00000 0.00481 0.00436 -4.47893 Z9 -0.50119 0.00007 0.00000 0.01804 0.01429 -0.48690 X10 -3.24679 0.00002 0.00000 -0.00670 -0.00552 -3.25231 Y10 -4.87266 0.00003 0.00000 -0.01013 -0.00879 -4.88144 Z10 -2.52925 -0.00006 0.00000 0.02147 0.01745 -2.51180 X11 -0.54645 0.00012 0.00000 0.01204 0.01470 -0.53176 Y11 -3.22790 0.00004 0.00000 0.00154 0.00038 -3.22751 Z11 -0.01210 0.00000 0.00000 -0.00347 -0.00744 -0.01954 X12 1.76780 -0.00017 0.00000 0.00485 0.00705 1.77484 Y12 -4.86616 -0.00001 0.00000 -0.00128 -0.00223 -4.86838 Z12 -0.52009 0.00001 0.00000 -0.02427 -0.03087 -0.55096 X13 1.43197 0.00000 0.00000 -0.00834 -0.00713 1.42484 Y13 -6.08860 0.00009 0.00000 0.00657 0.00709 -6.08151 Z13 -2.14822 0.00014 0.00000 -0.02762 -0.03510 -2.18332 X14 3.77703 0.00010 0.00000 0.00393 0.00597 3.78300 Y14 -2.93615 0.00012 0.00000 -0.00195 -0.00249 -2.93863 Z14 -1.23341 -0.00017 0.00000 -0.02849 -0.03444 -1.26784 X15 5.34396 -0.00023 0.00000 -0.00538 -0.00398 5.33998 Y15 -3.71371 0.00013 0.00000 -0.00010 0.00013 -3.71358 Z15 -2.29719 0.00013 0.00000 -0.04217 -0.04960 -2.34679 X16 2.22068 0.00002 0.00000 -0.00037 0.00109 2.22178 Y16 -1.08290 0.00003 0.00000 0.00881 0.00978 -1.07312 Z16 -2.78510 -0.00008 0.00000 -0.01106 -0.01457 -2.79967 X17 2.05907 0.00002 0.00000 -0.00723 -0.00684 2.05223 Y17 -1.94057 0.00013 0.00000 0.02271 0.02535 -1.91522 Z17 -4.65970 0.00029 0.00000 -0.01613 -0.02028 -4.67999 X18 2.92464 -0.00005 0.00000 0.00207 0.00367 2.92831 Y18 1.67018 -0.00003 0.00000 0.01041 0.01160 1.68177 Z18 -3.13049 0.00000 0.00000 0.00794 0.00648 -3.12401 X19 1.99283 0.00009 0.00000 0.00643 0.00723 2.00006 Y19 2.34880 -0.00005 0.00000 0.02396 0.02674 2.37554 Z19 -4.83539 0.00020 0.00000 0.01130 0.01094 -4.82445 X20 4.95044 0.00000 0.00000 0.00271 0.00420 4.95464 Y20 1.90502 0.00000 0.00000 0.01052 0.01170 1.91673 Z20 -3.39165 0.00002 0.00000 0.01391 0.01162 -3.38003 X21 2.04613 0.00010 0.00000 -0.00107 0.00187 2.04800 Y21 3.33681 -0.00002 0.00000 -0.00582 -0.00649 3.33032 Z21 -0.91230 -0.00007 0.00000 0.01825 0.01869 -0.89361 X22 3.43040 -0.00003 0.00000 -0.00880 -0.00508 3.42532 Y22 3.30095 -0.00003 0.00000 -0.02547 -0.02763 3.27332 Z22 0.59606 -0.00010 0.00000 0.02486 0.02455 0.62061 X23 -0.23129 0.00019 0.00000 0.00240 0.00444 -0.22684 Y23 -1.08011 -0.00012 0.00000 0.00192 0.00217 -1.07794 Z23 -1.65042 0.00000 0.00000 -0.00436 -0.00660 -1.65702 X24 -0.50345 0.00002 0.00000 0.02973 0.03348 -0.46998 Y24 -2.55776 -0.00004 0.00000 -0.00043 -0.00331 -2.56106 Z24 1.94851 -0.00021 0.00000 -0.00277 -0.00619 1.94232 X25 -0.42766 -0.00001 0.00000 -0.02583 -0.02177 -0.44943 Y25 1.28157 0.00002 0.00000 -0.00781 -0.01051 1.27106 Z25 1.74383 0.00000 0.00000 -0.00457 -0.00463 1.73920 X26 -5.31609 -0.00009 0.00000 0.00109 0.00342 -5.31268 Y26 -0.61159 -0.00037 0.00000 -0.00274 -0.00230 -0.61389 Z26 -1.20542 0.00010 0.00000 -0.00527 -0.00448 -1.20990 X27 -7.85170 0.00048 0.00000 0.00911 0.01172 -7.83997 Y27 -4.15559 -0.00111 0.00000 0.01483 0.01440 -4.14119 Z27 0.03412 -0.00030 0.00000 0.06017 0.05918 0.09330 X28 -7.96879 0.00024 0.00000 0.02256 0.02563 -7.94316 Y28 -5.81740 0.00119 0.00000 0.04617 0.04466 -5.77274 Z28 1.25176 -0.00078 0.00000 0.09091 0.08854 1.34030 X29 -9.36955 -0.00032 0.00000 0.00955 0.01258 -9.35697 Y29 -2.87530 0.00008 0.00000 0.02306 0.02234 -2.85296 Z29 0.57152 0.00001 0.00000 0.04733 0.04825 0.61977 X30 -8.14928 0.00029 0.00000 -0.00841 -0.00687 -8.15616 Y30 -4.73738 0.00037 0.00000 -0.02248 -0.02117 -4.75855 Z30 -1.92567 0.00116 0.00000 0.08001 0.07864 -1.84703 X31 -7.64823 0.00006 0.00000 -0.00530 -0.00225 -7.65048 Y31 3.21687 0.00014 0.00000 0.00665 0.00686 3.22373 Z31 -0.59208 0.00001 0.00000 -0.05923 -0.05386 -0.64595 X32 -9.26573 -0.00013 0.00000 -0.01223 -0.00895 -9.27468 Y32 2.13685 0.00007 0.00000 0.01347 0.01327 2.15011 Z32 0.07853 0.00000 0.00000 -0.06363 -0.05837 0.02016 X33 -7.65203 0.00013 0.00000 -0.01098 -0.00725 -7.65928 Y33 5.05481 -0.00008 0.00000 0.01279 0.01218 5.06699 Z33 0.33855 0.00009 0.00000 -0.06844 -0.06145 0.27710 X34 -7.84918 -0.00014 0.00000 0.00805 0.01008 -7.83909 Y34 3.50895 0.00000 0.00000 -0.00575 -0.00374 3.50521 Z34 -2.62229 -0.00020 0.00000 -0.06501 -0.05930 -2.68160 X35 -3.02599 -0.00052 0.00000 0.01234 0.01510 -3.01090 Y35 -6.75021 -0.00054 0.00000 0.01605 0.01433 -6.73588 Z35 0.91079 -0.00018 0.00000 0.03480 0.02903 0.93983 X36 -4.31204 0.00048 0.00000 0.00127 0.00360 -4.30843 Y36 -7.86890 0.00031 0.00000 0.01806 0.01700 -7.85191 Z36 0.30348 0.00026 0.00000 0.06086 0.05479 0.35828 X37 1.95455 0.00004 0.00000 0.01864 0.02140 1.97595 Y37 6.55776 -0.00026 0.00000 0.00350 0.00376 6.56152 Z37 -1.99010 0.00005 0.00000 0.04461 0.04793 -1.94217 X38 2.28054 -0.00009 0.00000 0.01227 0.01515 2.29569 Y38 -6.04121 0.00011 0.00000 -0.00940 -0.01179 -6.05300 Z38 1.07873 -0.00014 0.00000 -0.03229 -0.04020 1.03853 X39 5.33473 -0.00007 0.00000 0.02640 0.03018 5.36491 Y39 -1.46641 -0.00012 0.00000 -0.01975 -0.02313 -1.48954 Z39 1.80176 -0.00027 0.00000 -0.03281 -0.03830 1.76346 X40 -0.63739 0.00006 0.00000 -0.02769 -0.02250 -0.65989 Y40 5.16960 -0.00017 0.00000 -0.01454 -0.01838 5.15122 Z40 3.06067 0.00001 0.00000 0.00400 0.00745 3.06811 X41 0.78489 -0.00007 0.00000 -0.04529 -0.03903 0.74586 Y41 4.52233 0.00003 0.00000 -0.03243 -0.03837 4.48396 Z41 5.26802 0.00001 0.00000 0.01185 0.01398 5.28200 X42 2.79524 -0.00007 0.00000 -0.04394 -0.03792 2.75732 Y42 4.36538 -0.00001 0.00000 -0.05093 -0.05673 4.30865 Z42 4.84291 0.00000 0.00000 0.02230 0.02324 4.86615 X43 0.49140 -0.00008 0.00000 -0.03869 -0.03152 0.45988 Y43 5.95077 -0.00002 0.00000 -0.03301 -0.04019 5.91058 Z43 6.71721 0.00006 0.00000 0.01390 0.01743 6.73464 X44 0.06951 -0.00003 0.00000 -0.06701 -0.06061 0.00890 Y44 2.71743 0.00000 0.00000 -0.02726 -0.03369 2.68374 Z44 5.93606 0.00006 0.00000 0.00446 0.00540 5.94146 X45 -0.08785 -0.00008 0.00000 -0.01728 -0.01222 -0.10008 Y45 6.78780 0.00011 0.00000 -0.01244 -0.01580 6.77199 Z45 2.43747 -0.00011 0.00000 0.01497 0.01955 2.45701 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.088537 0.001800 NO RMS Displacement 0.025602 0.001200 NO Predicted change in Energy=-5.383764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255087 1.337439 0.074617 2 6 0 -1.545074 1.711903 -0.552551 3 1 0 -1.458068 1.573117 -1.632329 4 1 0 -1.683478 2.783300 -0.408382 5 6 0 -2.766590 0.952234 -0.029363 6 1 0 -2.673402 0.839576 1.055675 7 6 0 -2.810373 -1.482173 0.174057 8 1 0 -2.649398 -1.202665 1.221893 9 6 0 -1.630594 -2.370150 -0.257655 10 1 0 -1.721046 -2.583149 -1.329186 11 6 0 -0.281393 -1.707927 -0.010338 12 6 0 0.939207 -2.576238 -0.291555 13 1 0 0.753994 -3.218194 -1.155365 14 6 0 2.001878 -1.555059 -0.670915 15 1 0 2.825794 -1.965142 -1.241869 16 6 0 1.175713 -0.567869 -1.481520 17 1 0 1.085992 -1.013489 -2.476542 18 6 0 1.549597 0.889956 -1.653152 19 1 0 1.058387 1.257082 -2.552991 20 1 0 2.621880 1.014288 -1.788636 21 6 0 1.083752 1.762327 -0.472880 22 1 0 1.812601 1.732167 0.328411 23 8 0 -0.120041 -0.570419 -0.876859 24 1 0 -0.248701 -1.355257 1.027831 25 1 0 -0.237828 0.672617 0.920344 26 8 0 -2.811348 -0.324858 -0.640250 27 6 0 -4.148736 -2.191425 0.049370 28 1 0 -4.203341 -3.054801 0.709255 29 1 0 -4.951494 -1.509720 0.327967 30 1 0 -4.316052 -2.518117 -0.977408 31 6 0 -4.048458 1.705922 -0.341820 32 1 0 -4.907949 1.137792 0.010669 33 1 0 -4.053116 2.681338 0.146633 34 1 0 -4.148268 1.854877 -1.419041 35 8 0 -1.593297 -3.564472 0.497336 36 1 0 -2.279926 -4.155050 0.189592 37 17 0 1.045626 3.472204 -1.027753 38 1 0 1.214828 -3.203112 0.549568 39 35 0 2.838986 -0.788229 0.933183 40 8 0 -0.349196 2.725908 1.623575 41 6 0 0.394692 2.372809 2.795116 42 1 0 1.459111 2.280041 2.575054 43 1 0 0.243357 3.127745 3.563817 44 1 0 0.004709 1.420172 3.144086 45 1 0 -0.052959 3.583584 1.300194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482441 0.000000 3 H 2.101517 1.092131 0.000000 4 H 2.089043 1.089877 1.735914 0.000000 5 C 2.542999 1.530661 2.160376 2.160923 0.000000 6 H 2.656800 2.149527 3.039816 2.627065 1.094844 7 C 3.806520 3.511561 3.798231 4.450100 2.443284 8 H 3.674384 3.586487 4.155817 4.413470 2.494587 9 C 3.968456 4.093584 4.179575 5.155925 3.518642 10 H 4.414829 4.368248 4.175596 5.445003 3.909173 11 C 3.046664 3.685935 3.844563 4.721800 3.640470 12 C 4.108198 4.962653 4.976118 5.967979 5.123650 13 H 4.825443 5.473112 5.298809 6.520520 5.572689 14 C 3.743828 4.823682 4.762460 5.698432 5.425531 15 H 4.704467 5.753287 5.569848 6.601207 6.423085 16 C 2.845866 3.669199 3.397553 4.533975 4.467799 17 H 3.719377 4.248765 3.724978 5.134477 4.969420 18 C 2.538171 3.385839 3.084346 3.948035 4.611945 19 H 2.938706 3.314608 2.698155 3.800856 4.592611 20 H 3.442830 4.402054 4.121007 4.854958 5.668730 21 C 1.507572 2.630517 2.800173 2.950273 3.959557 22 H 2.120272 3.471381 3.816683 3.724287 4.658894 23 O 2.136228 2.710145 2.637385 3.729777 3.168745 24 H 2.856444 3.685873 4.136955 4.609658 3.575184 25 H 1.075890 2.226753 2.969179 2.882776 2.715652 26 O 3.131890 2.399903 2.533356 3.314588 1.416386 27 C 5.254905 4.730468 4.923371 5.570899 3.434985 28 H 5.939970 5.601785 5.868318 6.456178 4.320433 29 H 5.497885 4.770520 5.054767 5.445379 3.310998 30 H 5.697676 5.074631 5.033407 5.946364 3.917008 31 C 3.833909 2.512245 2.897097 2.599673 1.519493 32 H 4.657582 3.457708 3.845858 3.644243 2.149756 33 H 4.029426 2.778298 3.335736 2.435903 2.162389 34 H 4.201859 2.747338 2.713311 2.821097 2.157546 35 O 5.098846 5.380029 5.563144 6.412695 4.696239 36 H 5.854966 5.959187 6.066856 6.989565 5.135088 37 Cl 2.732086 3.167997 3.200082 2.882051 4.677609 38 H 4.796127 5.743613 5.892148 6.719745 5.783922 39 Br 3.850830 5.260993 5.533758 5.916781 5.947957 40 O 2.082300 2.682137 3.627594 2.431554 3.423728 41 C 2.982502 3.925095 4.865645 3.840533 4.470953 42 H 3.174769 4.373766 5.168341 4.362342 5.138347 43 H 3.953246 4.706122 5.684333 4.428284 5.167550 44 H 3.081555 4.018963 4.997725 4.162707 4.239085 45 H 2.566722 3.026923 3.823088 2.493648 4.006934 6 7 8 9 10 6 H 0.000000 7 C 2.487274 0.000000 8 H 2.049135 1.096357 0.000000 9 C 3.621412 1.538427 2.142439 0.000000 10 H 4.278971 2.158360 3.045584 1.096234 0.000000 11 C 3.653473 2.545724 2.716824 1.523171 2.139621 12 C 5.151093 3.933589 4.129808 2.578274 2.855463 13 H 5.753368 4.181608 4.614845 2.685391 2.561117 14 C 5.529342 4.886415 5.034011 3.745665 3.917965 15 H 6.586829 5.831337 6.052209 4.581714 4.589478 16 C 4.820160 4.412003 4.726826 3.552664 3.532106 17 H 5.481190 4.735715 5.259976 3.760828 3.414633 18 C 5.017370 5.289142 5.502409 4.763330 4.781685 19 H 5.207977 5.468785 5.835047 5.065175 4.895949 20 H 6.013372 6.292365 6.462549 5.646403 5.658061 21 C 4.159826 5.109748 5.059629 4.948875 5.242453 22 H 4.631399 5.632735 5.414886 5.387771 5.818612 23 O 3.498918 3.028796 3.346960 2.429859 2.611302 24 H 3.270664 2.703185 2.413357 2.142922 3.038265 25 H 2.445038 3.437740 3.069737 3.547663 4.226149 26 O 2.061819 1.415089 2.065031 2.392442 2.600629 27 C 3.517987 1.519802 2.144871 2.543078 2.819138 28 H 4.198439 2.167937 2.471425 2.832435 3.246457 29 H 3.352381 2.146822 2.488580 3.480182 3.786053 30 H 4.255094 2.160120 3.056971 2.784174 2.619548 31 C 2.143438 3.458748 3.586425 4.739991 4.978742 32 H 2.484788 3.360169 3.470713 4.808192 5.079070 33 H 2.474278 4.345111 4.267562 5.616903 5.944023 34 H 3.054551 3.932407 4.309258 5.053549 5.059205 35 O 4.568808 2.433465 2.686720 1.413438 2.077377 36 H 5.084409 2.725048 3.149402 1.951289 2.256082 37 Cl 5.010246 6.392099 6.369342 6.472118 6.664281 38 H 5.631856 4.393733 4.402960 3.072762 3.540259 39 Br 5.749015 5.742220 5.511576 4.888529 5.397587 40 O 3.046751 5.085907 4.570116 5.581292 6.227910 41 C 3.845732 5.657145 4.952326 5.993068 6.785848 42 H 4.632614 6.176370 5.553390 6.260575 7.000508 43 H 4.475933 6.485915 5.710087 6.952855 7.772687 44 H 3.445408 5.016909 4.197426 5.349075 6.246197 45 H 3.802116 5.876514 5.445715 6.353171 6.908310 11 12 13 14 15 11 C 0.000000 12 C 1.524110 0.000000 13 H 2.159634 1.092052 0.000000 14 C 2.381817 1.521838 2.134930 0.000000 15 H 3.352229 2.199033 2.422803 1.083050 0.000000 16 C 2.363740 2.346380 2.703414 1.521241 2.175448 17 H 2.904160 2.690334 2.591613 2.095813 2.336016 18 C 3.577758 3.773728 4.213985 2.673470 3.154270 19 H 4.129330 4.452262 4.698310 3.512908 3.901987 20 H 4.359104 4.238457 4.669468 2.869712 3.036040 21 C 3.757689 4.344758 5.037868 3.447785 4.185700 22 H 4.041510 4.439542 5.275255 3.440978 4.142757 23 O 1.439033 2.342626 2.802180 2.348290 3.279699 24 H 1.096923 2.154693 3.040111 2.826793 3.869886 25 H 2.556375 3.661853 4.520032 3.537078 4.584617 26 O 2.951329 4.388276 4.620433 4.968045 5.901682 27 C 3.897907 5.113851 5.151932 6.225256 7.096659 28 H 4.208748 5.260840 5.298931 6.531373 7.375837 29 H 4.686532 6.018440 6.137732 7.024898 7.947201 30 H 4.227305 5.300143 5.121244 6.398254 7.168102 31 C 5.094607 6.573905 6.926205 6.881051 7.844880 32 H 5.431719 6.933584 7.238221 7.447261 8.426614 33 H 5.789316 7.263429 7.720621 7.434944 8.416479 34 H 5.443413 6.840205 7.059586 7.071891 7.953709 35 O 2.329289 2.830641 2.891557 4.281102 5.011093 36 H 3.165836 3.617590 3.448373 5.082742 5.736998 37 Cl 5.443333 6.094011 6.697967 5.129827 5.725346 38 H 2.188093 1.084632 1.766180 2.196612 2.708695 39 Br 3.387158 2.882035 3.822820 1.965174 2.473086 40 O 4.725797 5.782773 6.653712 5.396194 6.348015 41 C 4.998007 5.858081 6.855269 5.479467 6.405103 42 H 5.061373 5.663144 6.681602 5.053603 5.870120 43 H 6.036031 6.919793 7.924795 6.553930 7.463318 44 H 4.451657 5.352403 6.368763 5.234015 6.217353 45 H 5.456168 6.439059 7.276341 5.874800 6.748161 16 17 18 19 20 16 C 0.000000 17 H 1.093935 0.000000 18 C 1.514760 2.125088 0.000000 19 H 2.119496 2.272026 1.088935 0.000000 20 H 2.165396 2.635156 1.087937 1.757185 0.000000 21 C 2.540792 3.423422 1.539833 2.140741 2.157919 22 H 2.995270 3.991785 2.169120 3.016126 2.377429 23 O 1.429895 2.051782 2.350110 2.745518 3.295568 24 H 2.990950 3.765480 3.932242 4.621156 4.667705 25 H 3.050549 4.016750 3.140860 3.753108 3.953889 26 O 4.082088 4.362962 4.638920 4.597386 5.712449 27 C 5.773154 5.930441 6.698095 6.765989 7.713372 28 H 6.318112 6.503329 7.364670 7.544558 8.329501 29 H 6.457863 6.675533 7.207459 7.216216 8.258730 30 H 5.849536 5.804600 6.817435 6.754197 7.827572 31 C 5.810422 6.189895 5.807203 5.583063 6.860397 32 H 6.492060 6.836779 6.673051 6.494901 7.742808 33 H 6.367800 6.851512 6.151315 5.953481 7.147020 34 H 5.849648 6.061626 5.783731 5.362132 6.832137 35 O 4.534635 4.746583 5.860401 6.291526 6.630115 36 H 5.253753 5.320439 6.596440 6.925118 7.393452 37 Cl 4.067557 4.714028 2.704278 2.689475 3.017428 38 H 3.327365 3.737431 4.660177 5.435410 5.023291 39 Br 2.940379 3.840567 3.341850 4.416700 3.271773 40 O 4.776603 5.731825 4.208691 4.645691 4.837368 41 C 5.248543 6.303593 4.829053 5.503416 5.274157 42 H 4.964545 6.041951 4.451770 5.244413 4.689985 43 H 6.323155 7.371959 5.825010 6.448177 6.226783 44 H 5.169119 6.219593 5.067673 5.795992 5.598756 45 H 5.146080 6.057559 4.306516 4.636241 4.826689 21 22 23 24 25 21 C 0.000000 22 H 1.083604 0.000000 23 O 2.655941 3.238778 0.000000 24 H 3.707681 3.777610 2.064066 0.000000 25 H 2.207966 2.382706 2.188367 2.030749 0.000000 26 O 4.422235 5.152724 2.712825 3.226667 3.170712 27 C 6.579045 7.142127 4.440264 4.106926 4.925092 28 H 7.249518 7.697510 5.035995 4.316146 5.446420 29 H 6.911718 7.500854 5.067231 4.757093 5.228016 30 H 6.909025 7.571688 4.627110 4.681514 5.514903 31 C 5.134193 5.899314 4.571702 5.068029 4.145079 32 H 6.043537 6.754260 5.160402 5.381310 4.780578 33 H 5.255073 5.944797 5.204858 5.616421 4.380641 34 H 5.317690 6.212939 4.733143 5.612377 4.707654 35 O 6.040091 6.299449 3.608773 2.640075 4.468686 36 H 6.838753 7.171288 4.318796 3.559123 5.292497 37 Cl 1.798059 2.335629 4.210030 5.404173 3.644177 38 H 5.071308 4.976266 3.278359 2.405249 4.155593 39 Br 3.400470 2.787761 3.475562 3.140746 3.406027 40 O 2.716055 2.708937 4.143725 4.125641 2.173233 41 C 3.395187 2.916424 4.734020 4.175611 2.608737 42 H 3.114294 2.339344 4.747057 4.304173 2.863823 43 H 4.343450 3.857204 5.790344 5.174036 3.639663 44 H 3.789967 3.360631 4.488431 3.499394 2.358537 45 H 2.784400 2.802218 4.690395 4.950217 2.941461 26 27 28 29 30 26 O 0.000000 27 C 2.397552 0.000000 28 H 3.348343 1.088048 0.000000 29 H 2.630887 1.089384 1.758519 0.000000 30 H 2.681081 1.090410 1.773574 1.767669 0.000000 31 C 2.396574 3.918214 4.877831 3.406530 4.279963 32 H 2.637949 3.414906 4.308402 2.666813 3.833054 33 H 3.346399 4.874672 5.765622 4.290097 5.326062 34 H 2.673035 4.304509 5.351413 3.875271 4.398439 35 O 3.643192 2.935336 2.667771 3.940580 3.268505 36 H 3.954923 2.714394 2.275988 3.762206 2.861337 37 Cl 5.426240 7.760044 8.553984 7.913469 8.039532 38 H 5.090198 5.481015 5.422550 6.398454 5.778539 39 Br 5.883594 7.181806 7.401477 7.847192 7.605093 40 O 4.527059 6.410522 7.007639 6.387511 7.071128 41 C 5.418288 7.001007 7.412939 7.052841 7.768153 42 H 5.946470 7.604015 8.000319 7.778660 8.306312 43 H 6.239060 7.741795 8.132989 7.678755 8.560764 44 H 5.029564 6.314429 6.607683 6.409270 7.153028 45 H 5.162359 7.189623 7.851308 7.133205 7.784098 31 32 33 34 35 31 C 0.000000 32 H 1.088919 0.000000 33 H 1.090891 1.769678 0.000000 34 H 1.092042 1.770705 1.772971 0.000000 35 O 5.874440 5.773650 6.721892 6.290447 0.000000 36 H 6.145006 5.912080 7.062736 6.495970 0.956529 37 Cl 5.435066 6.478646 5.291675 5.453933 7.668417 38 H 7.252267 7.524776 7.908245 7.630300 2.831763 39 Br 7.435274 8.035894 7.756135 7.832030 5.248106 40 O 4.311344 5.089775 3.987777 4.944609 6.510382 41 C 5.479661 6.115261 5.185812 6.218188 6.669573 42 H 6.258680 6.958467 6.036797 6.897555 6.913207 43 H 5.974550 6.566637 5.507822 6.762798 7.586987 44 H 5.353630 5.833717 5.200116 6.185331 5.865627 45 H 4.710184 5.587101 4.259813 5.210971 7.356081 36 37 38 39 40 36 H 0.000000 37 Cl 8.409294 0.000000 38 H 3.639928 6.861226 0.000000 39 Br 6.171844 5.021225 2.935423 0.000000 40 O 7.289143 3.087399 6.225186 4.794821 0.000000 41 C 7.520324 4.030721 6.066795 4.408348 1.431976 42 H 7.815447 3.817387 5.850404 3.743538 2.091431 43 H 8.413765 4.673842 7.078785 5.384458 2.068122 44 H 6.710565 4.764303 5.437891 4.218798 2.035227 45 H 8.128916 2.576555 6.944780 5.254598 0.963297 41 42 43 44 45 41 C 0.000000 42 H 1.090881 0.000000 43 H 1.087994 1.781660 0.000000 44 H 1.086915 1.782823 1.774523 0.000000 45 H 1.975135 2.368723 2.327999 2.843170 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214566 1.295453 0.072293 2 6 0 -0.935878 2.070170 -0.451081 3 1 0 -0.970634 1.947933 -1.535794 4 1 0 -0.725302 3.126563 -0.285177 5 6 0 -2.293611 1.706614 0.154982 6 1 0 -2.165508 1.534092 1.228531 7 6 0 -3.075299 -0.601269 0.334637 8 1 0 -2.763982 -0.420571 1.370218 9 6 0 -2.261281 -1.794432 -0.194979 10 1 0 -2.486746 -1.932825 -1.258813 11 6 0 -0.759653 -1.588926 -0.043552 12 6 0 0.109519 -2.781060 -0.426000 13 1 0 -0.324408 -3.305108 -1.280201 14 6 0 1.407524 -2.124794 -0.873760 15 1 0 2.022542 -2.749241 -1.510009 16 6 0 0.874128 -0.904246 -1.608556 17 1 0 0.582555 -1.266615 -2.598691 18 6 0 1.668504 0.372369 -1.792188 19 1 0 1.254523 0.903205 -2.648115 20 1 0 2.714563 0.164755 -2.007277 21 6 0 1.578174 1.305390 -0.570552 22 1 0 2.315122 1.025032 0.172754 23 8 0 -0.313852 -0.527859 -0.907389 24 1 0 -0.547988 -1.298815 0.992920 25 1 0 0.083148 0.629455 0.906988 26 8 0 -2.773706 0.526882 -0.464608 27 6 0 -4.572783 -0.858975 0.304144 28 1 0 -4.846643 -1.685317 0.956837 29 1 0 -5.103700 0.027083 0.650247 30 1 0 -4.903281 -1.083290 -0.710473 31 6 0 -3.297228 2.828730 -0.051096 32 1 0 -4.264052 2.541498 0.359385 33 1 0 -2.965873 3.741013 0.446886 34 1 0 -3.419829 3.037537 -1.115955 35 8 0 -2.543973 -2.966952 0.541965 36 1 0 -3.399235 -3.306459 0.280797 37 17 0 2.033558 2.961558 -1.102294 38 1 0 0.234549 -3.490433 0.384916 39 35 0 2.549256 -1.707932 0.670449 40 8 0 0.661998 2.592136 1.638943 41 6 0 1.338632 1.987590 2.746754 42 1 0 2.304159 1.578852 2.445570 43 1 0 1.481865 2.725971 3.532890 44 1 0 0.697690 1.190240 3.113921 45 1 0 1.186382 3.327223 1.303369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2786744 0.2292037 0.1557388 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.4267017982 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.3799107907 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 7.96D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000383 0.001427 -0.008660 Ang= -1.01 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23570427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 4.83D-15 for 2796 1383. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1343 510. Error on total polarization charges = 0.01597 SCF Done: E(RwB97XD) = -3883.72690030 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033218 0.000056528 0.000064338 2 6 -0.000150456 0.000072633 0.000133345 3 1 0.000030794 -0.000062199 -0.000144927 4 1 -0.000022734 -0.000012269 -0.000020701 5 6 -0.000277262 0.000195390 -0.000034888 6 1 -0.000113857 0.000049712 -0.000177427 7 6 -0.000090341 0.000219965 0.000347719 8 1 -0.000064557 -0.000136287 -0.000327832 9 6 -0.000098300 0.000183545 -0.000063408 10 1 0.000055814 0.000075200 0.000090937 11 6 -0.000068331 0.000060849 -0.000032925 12 6 -0.000182204 -0.000093278 0.000014505 13 1 0.000020617 0.000115854 0.000178950 14 6 -0.000035997 0.000101197 -0.000097701 15 1 -0.000036530 0.000035058 0.000042249 16 6 -0.000035306 0.000004285 -0.000049642 17 1 0.000025868 0.000049829 0.000168036 18 6 -0.000058333 0.000018829 0.000025630 19 1 0.000064962 -0.000053384 0.000108161 20 1 0.000041672 0.000017172 0.000022834 21 6 0.000164903 -0.000041457 -0.000076514 22 1 -0.000041320 -0.000024596 -0.000134696 23 8 0.000100434 -0.000152428 0.000018740 24 1 -0.000034743 -0.000122766 -0.000306487 25 1 0.000061340 0.000015860 0.000033668 26 8 -0.000025156 0.000375663 0.000153747 27 6 0.000396279 0.000965540 0.000155380 28 1 -0.000148516 -0.000994227 0.000629049 29 1 0.000318823 0.000018768 0.000000720 30 1 0.000198286 -0.000123290 -0.000596808 31 6 0.000181790 0.000251117 -0.000342828 32 1 0.000072004 0.000033768 -0.000058659 33 1 0.000164789 -0.000409851 -0.000275555 34 1 0.000115932 -0.000118218 0.000756067 35 8 0.000128260 -0.000037702 0.000206520 36 1 -0.000277261 -0.000376961 -0.000116869 37 17 0.000045878 -0.000257511 0.000017670 38 1 -0.000105322 0.000185473 -0.000223572 39 35 -0.000026519 -0.000033039 -0.000116921 40 8 0.000434073 0.000272775 0.000212861 41 6 -0.000178099 -0.000021941 -0.000289117 42 1 -0.000313693 0.000004535 0.000020484 43 1 -0.000139483 -0.000008739 -0.000063875 44 1 0.000096119 0.000238246 -0.000063848 45 1 -0.000227536 -0.000537648 0.000213590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994227 RMS 0.000223960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 35 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 21 22 23 24 25 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05302 0.00000 0.00086 0.00135 0.00195 Eigenvalues --- 0.00246 0.00274 0.00304 0.00335 0.00360 Eigenvalues --- 0.00451 0.00494 0.00531 0.00635 0.00753 Eigenvalues --- 0.00794 0.00883 0.00970 0.01141 0.01292 Eigenvalues --- 0.01407 0.01611 0.01770 0.01898 0.02177 Eigenvalues --- 0.02391 0.02543 0.02652 0.02933 0.03149 Eigenvalues --- 0.03203 0.03391 0.04038 0.04123 0.04243 Eigenvalues --- 0.04607 0.04920 0.04968 0.05041 0.05158 Eigenvalues --- 0.05383 0.05567 0.05648 0.05759 0.05926 Eigenvalues --- 0.06135 0.06157 0.06340 0.06421 0.06515 Eigenvalues --- 0.06841 0.07113 0.07414 0.07961 0.08259 Eigenvalues --- 0.09099 0.09302 0.09597 0.09900 0.10094 Eigenvalues --- 0.10533 0.10810 0.11251 0.11354 0.11794 Eigenvalues --- 0.12774 0.13090 0.13435 0.13475 0.14093 Eigenvalues --- 0.14852 0.14927 0.15849 0.16238 0.17502 Eigenvalues --- 0.18169 0.18543 0.19154 0.19246 0.19626 Eigenvalues --- 0.20969 0.23672 0.24148 0.25421 0.27693 Eigenvalues --- 0.29763 0.30961 0.32395 0.34561 0.35786 Eigenvalues --- 0.38179 0.40626 0.44454 0.49082 0.49859 Eigenvalues --- 0.51516 0.53038 0.57168 0.58533 0.61198 Eigenvalues --- 0.63558 0.65935 0.67489 0.68487 0.72851 Eigenvalues --- 0.73211 0.73543 0.75710 0.76699 0.78897 Eigenvalues --- 0.81001 0.81076 0.81981 0.83558 0.84048 Eigenvalues --- 0.84227 0.84895 0.85429 0.86301 0.87389 Eigenvalues --- 0.87866 0.89071 0.91100 0.92027 0.93030 Eigenvalues --- 0.95591 0.98912 1.18783 1.20373 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54361 0.45128 -0.26727 -0.21577 -0.21137 Z43 Z45 X4 Z23 Z3 1 -0.19706 -0.16254 -0.14928 -0.13748 0.12968 RFO step: Lambda0=6.828043135D-08 Lambda=-1.37256349D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 TrRot= 0.002361 -0.001013 -0.001068 -0.831860 0.000842 0.831729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48204 0.00003 0.00000 -0.00677 -0.00400 -0.48604 Y1 2.52739 0.00006 0.00000 -0.00536 -0.00640 2.52099 Z1 0.14101 0.00006 0.00000 -0.00287 -0.00209 0.13892 X2 -2.91977 -0.00015 0.00000 0.00020 0.00238 -2.91739 Y2 3.23503 0.00007 0.00000 0.00181 0.00183 3.23686 Z2 -1.04417 0.00013 0.00000 -0.01350 -0.01089 -1.05506 X3 -2.75535 0.00003 0.00000 0.00670 0.00769 -2.74766 Y3 2.97276 -0.00006 0.00000 -0.00568 -0.00440 2.96836 Z3 -3.08465 -0.00014 0.00000 -0.01241 -0.01007 -3.09472 X4 -3.18131 -0.00002 0.00000 0.00685 0.00945 -3.17186 Y4 5.25967 -0.00001 0.00000 0.00347 0.00336 5.26303 Z4 -0.77173 -0.00002 0.00000 -0.02046 -0.01645 -0.78818 X5 -5.22810 -0.00028 0.00000 -0.00882 -0.00626 -5.23436 Y5 1.79946 0.00020 0.00000 0.01314 0.01286 1.81232 Z5 -0.05549 -0.00003 0.00000 -0.01922 -0.01619 -0.07168 X6 -5.05200 -0.00011 0.00000 -0.03065 -0.02696 -5.07895 Y6 1.58657 0.00005 0.00000 0.03716 0.03558 1.62215 Z6 1.99494 -0.00018 0.00000 -0.01601 -0.01318 1.98175 X7 -5.31084 -0.00009 0.00000 0.01750 0.01970 -5.29114 Y7 -2.80090 0.00022 0.00000 0.01626 0.01571 -2.78519 Z7 0.32892 0.00035 0.00000 0.02879 0.02899 0.35791 X8 -5.00664 -0.00006 0.00000 0.04292 0.04631 -4.96033 Y8 -2.27271 -0.00014 0.00000 0.03502 0.03320 -2.23951 Z8 2.30904 -0.00033 0.00000 0.01869 0.01904 2.32809 X9 -3.08138 -0.00010 0.00000 0.00470 0.00621 -3.07517 Y9 -4.47893 0.00018 0.00000 0.00592 0.00560 -4.47334 Z9 -0.48690 -0.00006 0.00000 0.01617 0.01406 -0.47283 X10 -3.25231 0.00006 0.00000 -0.01250 -0.01219 -3.26449 Y10 -4.88144 0.00008 0.00000 0.00114 0.00210 -4.87934 Z10 -2.51180 0.00009 0.00000 0.01880 0.01655 -2.49525 X11 -0.53176 -0.00007 0.00000 0.01150 0.01342 -0.51833 Y11 -3.22751 0.00006 0.00000 -0.00099 -0.00192 -3.22943 Z11 -0.01954 -0.00003 0.00000 -0.00569 -0.00847 -0.02800 X12 1.77484 -0.00018 0.00000 0.00529 0.00669 1.78153 Y12 -4.86838 -0.00009 0.00000 -0.00313 -0.00402 -4.87240 Z12 -0.55096 0.00001 0.00000 -0.02557 -0.03068 -0.58164 X13 1.42484 0.00002 0.00000 -0.00488 -0.00457 1.42027 Y13 -6.08151 0.00012 0.00000 0.00510 0.00529 -6.07622 Z13 -2.18332 0.00018 0.00000 -0.03008 -0.03574 -2.21906 X14 3.78300 -0.00004 0.00000 0.00431 0.00555 3.78855 Y14 -2.93863 0.00010 0.00000 -0.00229 -0.00299 -2.94162 Z14 -1.26784 -0.00010 0.00000 -0.02621 -0.03126 -1.29910 X15 5.33998 -0.00004 0.00000 -0.00050 0.00002 5.34000 Y15 -3.71358 0.00004 0.00000 0.00049 0.00027 -3.71331 Z15 -2.34679 0.00004 0.00000 -0.03614 -0.04255 -2.38934 X16 2.22178 -0.00004 0.00000 -0.00043 0.00019 2.22197 Y16 -1.07312 0.00000 0.00000 0.00608 0.00653 -1.06659 Z16 -2.79967 -0.00005 0.00000 -0.01251 -0.01550 -2.81517 X17 2.05223 0.00003 0.00000 -0.00636 -0.00691 2.04531 Y17 -1.91522 0.00005 0.00000 0.01594 0.01759 -1.89763 Z17 -4.67999 0.00017 0.00000 -0.01679 -0.02020 -4.70018 X18 2.92831 -0.00006 0.00000 0.00063 0.00144 2.92975 Y18 1.68177 0.00002 0.00000 0.00797 0.00852 1.69029 Z18 -3.12401 0.00003 0.00000 0.00181 0.00013 -3.12387 X19 2.00006 0.00006 0.00000 0.00258 0.00252 2.00258 Y19 2.37554 -0.00005 0.00000 0.01862 0.02035 2.39589 Z19 -4.82445 0.00011 0.00000 0.00473 0.00402 -4.82043 X20 4.95464 0.00004 0.00000 0.00105 0.00174 4.95638 Y20 1.91673 0.00002 0.00000 0.00894 0.00938 1.92611 Z20 -3.38003 0.00002 0.00000 0.00529 0.00261 -3.37742 X21 2.04800 0.00016 0.00000 0.00016 0.00246 2.05045 Y21 3.33032 -0.00004 0.00000 -0.00575 -0.00649 3.32383 Z21 -0.89361 -0.00008 0.00000 0.01158 0.01142 -0.88219 X22 3.42532 -0.00004 0.00000 -0.00492 -0.00177 3.42355 Y22 3.27332 -0.00002 0.00000 -0.02281 -0.02467 3.24865 Z22 0.62061 -0.00013 0.00000 0.01601 0.01502 0.63563 X23 -0.22684 0.00010 0.00000 0.00217 0.00345 -0.22339 Y23 -1.07794 -0.00015 0.00000 0.00059 0.00064 -1.07729 Z23 -1.65702 0.00002 0.00000 -0.00550 -0.00711 -1.66413 X24 -0.46998 -0.00003 0.00000 0.02933 0.03245 -0.43752 Y24 -2.56106 -0.00012 0.00000 -0.00414 -0.00630 -2.56737 Z24 1.94232 -0.00031 0.00000 -0.00514 -0.00755 1.93477 X25 -0.44943 0.00006 0.00000 -0.01718 -0.01367 -0.46310 Y25 1.27106 0.00002 0.00000 -0.00739 -0.00942 1.26164 Z25 1.73920 0.00003 0.00000 -0.00381 -0.00382 1.73537 X26 -5.31268 -0.00003 0.00000 0.00142 0.00302 -5.30966 Y26 -0.61389 0.00038 0.00000 0.00100 0.00143 -0.61246 Z26 -1.20990 0.00015 0.00000 0.00740 0.00896 -1.20093 X27 -7.83997 0.00040 0.00000 0.01279 0.01471 -7.82527 Y27 -4.14119 0.00097 0.00000 0.01669 0.01660 -4.12460 Z27 0.09330 0.00016 0.00000 0.06798 0.06878 0.16208 X28 -7.94316 -0.00015 0.00000 0.02077 0.02318 -7.91998 Y28 -5.77274 -0.00099 0.00000 0.01384 0.01298 -5.75975 Z28 1.34030 0.00063 0.00000 0.07391 0.07375 1.41405 X29 -9.35697 0.00032 0.00000 0.02302 0.02541 -9.33156 Y29 -2.85296 0.00002 0.00000 0.02203 0.02179 -2.83116 Z29 0.61977 0.00000 0.00000 0.08292 0.08539 0.70515 X30 -8.15616 0.00020 0.00000 -0.00907 -0.00834 -8.16450 Y30 -4.75855 -0.00012 0.00000 0.01346 0.01462 -4.74393 Z30 -1.84703 -0.00060 0.00000 0.06674 0.06735 -1.77968 X31 -7.65048 0.00018 0.00000 -0.00014 0.00224 -7.64823 Y31 3.22373 0.00025 0.00000 0.00602 0.00644 3.23016 Z31 -0.64595 -0.00034 0.00000 -0.06142 -0.05614 -0.70208 X32 -9.27468 0.00007 0.00000 -0.00831 -0.00570 -9.28038 Y32 2.15011 0.00003 0.00000 0.01188 0.01211 2.16223 Z32 0.02016 -0.00006 0.00000 -0.07292 -0.06737 -0.04721 X33 -7.65928 0.00016 0.00000 -0.00974 -0.00660 -7.66588 Y33 5.06699 -0.00041 0.00000 0.01349 0.01335 5.08035 Z33 0.27710 -0.00028 0.00000 -0.07958 -0.07313 0.20397 X34 -7.83909 0.00012 0.00000 0.02699 0.02825 -7.81084 Y34 3.50521 -0.00012 0.00000 -0.01347 -0.01175 3.49346 Z34 -2.68160 0.00076 0.00000 -0.06377 -0.05823 -2.73983 X35 -3.01090 0.00013 0.00000 0.00808 0.01011 -3.00079 Y35 -6.73588 -0.00004 0.00000 0.00935 0.00813 -6.72774 Z35 0.93983 0.00021 0.00000 0.02248 0.01893 0.95875 X36 -4.30843 -0.00028 0.00000 0.00566 0.00721 -4.30122 Y36 -7.85191 -0.00038 0.00000 0.00615 0.00546 -7.84644 Z36 0.35828 -0.00012 0.00000 0.02761 0.02410 0.38238 X37 1.97595 0.00005 0.00000 0.01632 0.01845 1.99440 Y37 6.56152 -0.00026 0.00000 0.00218 0.00209 6.56361 Z37 -1.94217 0.00002 0.00000 0.03390 0.03579 -1.90638 X38 2.29569 -0.00011 0.00000 0.01183 0.01397 2.30966 Y38 -6.05300 0.00019 0.00000 -0.01121 -0.01315 -6.06615 Z38 1.03853 -0.00022 0.00000 -0.03339 -0.03954 0.99899 X39 5.36491 -0.00003 0.00000 0.01908 0.02223 5.38713 Y39 -1.48954 -0.00003 0.00000 -0.01615 -0.01894 -1.50848 Z39 1.76346 -0.00012 0.00000 -0.02613 -0.03119 1.73227 X40 -0.65989 0.00043 0.00000 -0.02287 -0.01810 -0.67798 Y40 5.15122 0.00027 0.00000 -0.01177 -0.01461 5.13661 Z40 3.06811 0.00021 0.00000 0.00355 0.00607 3.07418 X41 0.74586 -0.00018 0.00000 -0.05350 -0.04755 0.69830 Y41 4.48396 -0.00002 0.00000 -0.03019 -0.03459 4.44937 Z41 5.28200 -0.00029 0.00000 0.01544 0.01675 5.29875 X42 2.75732 -0.00031 0.00000 -0.05124 -0.04554 2.71178 Y42 4.30865 0.00000 0.00000 -0.04783 -0.05225 4.25641 Z42 4.86615 0.00002 0.00000 0.03703 0.03708 4.90323 X43 0.45988 -0.00014 0.00000 -0.05654 -0.04959 0.41029 Y43 5.91058 -0.00001 0.00000 -0.03144 -0.03671 5.87387 Z43 6.73464 -0.00006 0.00000 0.01586 0.01822 6.75286 X44 0.00890 0.00010 0.00000 -0.07628 -0.07020 -0.06130 Y44 2.68374 0.00024 0.00000 -0.02567 -0.03037 2.65336 Z44 5.94146 -0.00006 0.00000 0.00242 0.00304 5.94450 X45 -0.10008 -0.00023 0.00000 -0.00714 -0.00249 -0.10257 Y45 6.77199 -0.00054 0.00000 -0.01229 -0.01483 6.75716 Z45 2.45701 0.00021 0.00000 0.01809 0.02129 2.47830 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.085385 0.001800 NO RMS Displacement 0.025674 0.001200 NO Predicted change in Energy=-4.671154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257202 1.334052 0.073513 2 6 0 -1.543815 1.712872 -0.558314 3 1 0 -1.453999 1.570787 -1.637657 4 1 0 -1.678478 2.785077 -0.417086 5 6 0 -2.769904 0.959039 -0.037931 6 1 0 -2.687666 0.858405 1.048699 7 6 0 -2.799949 -1.473858 0.189399 8 1 0 -2.624893 -1.185096 1.231970 9 6 0 -1.627307 -2.367188 -0.250213 10 1 0 -1.727495 -2.582035 -1.320428 11 6 0 -0.274290 -1.708941 -0.014820 12 6 0 0.942746 -2.578365 -0.307790 13 1 0 0.751576 -3.215397 -1.174275 14 6 0 2.004817 -1.556640 -0.687456 15 1 0 2.825805 -1.965001 -1.264386 16 6 0 1.175814 -0.564416 -1.489723 17 1 0 1.082333 -1.004181 -2.487231 18 6 0 1.550358 0.894462 -1.653082 19 1 0 1.059718 1.267849 -2.550862 20 1 0 2.622803 1.019253 -1.787255 21 6 0 1.085052 1.758895 -0.466835 22 1 0 1.811662 1.719112 0.336360 23 8 0 -0.118215 -0.570079 -0.880621 24 1 0 -0.231528 -1.358592 1.023834 25 1 0 -0.245063 0.667630 0.918321 26 8 0 -2.809752 -0.324102 -0.635507 27 6 0 -4.140952 -2.182643 0.085769 28 1 0 -4.191073 -3.047930 0.748283 29 1 0 -4.938046 -1.498188 0.373151 30 1 0 -4.320465 -2.510380 -0.941768 31 6 0 -4.047270 1.709330 -0.371527 32 1 0 -4.910965 1.144201 -0.024982 33 1 0 -4.056611 2.688405 0.107935 34 1 0 -4.133317 1.848658 -1.449855 35 8 0 -1.587950 -3.560167 0.507351 36 1 0 -2.276109 -4.152159 0.202346 37 17 0 1.055391 3.473312 -1.008814 38 1 0 1.222219 -3.210070 0.528643 39 35 0 2.850748 -0.798254 0.916676 40 8 0 -0.358773 2.718176 1.626786 41 6 0 0.369527 2.354505 2.803979 42 1 0 1.435013 2.252393 2.594676 43 1 0 0.217117 3.108319 3.573457 44 1 0 -0.032441 1.404099 3.145695 45 1 0 -0.054278 3.575736 1.311462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482593 0.000000 3 H 2.101540 1.092354 0.000000 4 H 2.089542 1.089817 1.736285 0.000000 5 C 2.542975 1.530476 2.159853 2.160875 0.000000 6 H 2.661650 2.149651 3.040712 2.622795 1.094374 7 C 3.789901 3.506023 3.797312 4.445677 2.443680 8 H 3.646106 3.573803 4.147366 4.401972 2.496195 9 C 3.959945 4.092529 4.178838 5.155221 3.523405 10 H 4.409146 4.365866 4.173891 5.442823 3.907764 11 C 3.044324 3.689972 3.844728 4.725438 3.653320 12 C 4.110022 4.965930 4.972765 5.970701 5.135155 13 H 4.824116 5.471386 5.290259 6.517989 5.578353 14 C 3.748587 4.826922 4.758895 5.700023 5.435851 15 H 4.709422 5.754899 5.563977 6.600736 6.431653 16 C 2.846300 3.667416 3.390706 4.529529 4.471835 17 H 3.717405 4.242611 3.712844 5.125042 4.969208 18 C 2.538039 3.382634 3.079579 3.940493 4.612759 19 H 2.937006 3.308576 2.691558 3.788495 4.590881 20 H 3.443252 4.399103 4.116659 4.847320 5.669660 21 C 1.508017 2.630861 2.802319 2.948325 3.960355 22 H 2.120745 3.472709 3.818807 3.726264 4.659244 23 O 2.134340 2.710735 2.634526 3.729123 3.174868 24 H 2.855539 3.695833 4.142370 4.619514 3.597515 25 H 1.076089 2.227047 2.968205 2.884714 2.715541 26 O 3.125331 2.399546 2.536331 3.315793 1.416029 27 C 5.239352 4.725992 4.927286 5.567305 3.430050 28 H 5.927261 5.601822 5.875103 6.457181 4.323616 29 H 5.479203 4.764383 5.059698 5.440185 3.302695 30 H 5.685118 5.068796 5.035555 5.941149 3.906153 31 C 3.834515 2.510416 2.889176 2.602015 1.518514 32 H 4.658675 3.456231 3.838400 3.646257 2.149092 33 H 4.033728 2.776634 3.327124 2.437316 2.160462 34 H 4.196395 2.742044 2.700227 2.823070 2.154958 35 O 5.090431 5.379827 5.562885 6.412870 4.702932 36 H 5.847315 5.959317 6.067420 6.990429 5.140614 37 Cl 2.733270 3.171430 3.211243 2.880598 4.679429 38 H 4.800508 5.750459 5.891654 6.726829 5.799959 39 Br 3.862255 5.271958 5.537853 5.927316 5.965827 40 O 2.082972 2.681347 3.629409 2.433826 3.417513 41 C 2.981536 3.921427 4.864935 3.841221 4.458678 42 H 3.172255 4.371023 5.169489 4.364435 5.126862 43 H 3.952545 4.703157 5.684395 4.429696 5.155951 44 H 3.081189 4.012390 4.992902 4.160522 4.222234 45 H 2.568821 3.030683 3.830971 2.500209 4.005320 6 7 8 9 10 6 H 0.000000 7 C 2.488062 0.000000 8 H 2.052662 1.095894 0.000000 9 C 3.635379 1.538306 2.142286 0.000000 10 H 4.286177 2.158192 3.044914 1.096155 0.000000 11 C 3.680587 2.544784 2.711870 1.522943 2.139792 12 C 5.179897 3.933815 4.127967 2.579357 2.855807 13 H 5.776319 4.184005 4.616567 2.689319 2.562870 14 C 5.555724 4.884824 5.025580 3.747065 3.922020 15 H 6.612136 5.831280 6.045673 4.584813 4.595260 16 C 4.836784 4.410581 4.715743 3.555821 3.539583 17 H 5.494080 4.738888 5.254399 3.768844 3.427271 18 C 5.026108 5.284775 5.484597 4.764867 4.789678 19 H 5.212232 5.470193 5.822638 5.072138 4.909596 20 H 6.022423 6.287209 6.443073 5.647470 5.666771 21 C 4.164268 5.096525 5.031572 4.942508 5.242396 22 H 4.635968 5.611026 5.377692 5.372935 5.811235 23 O 3.516379 3.025468 3.335375 2.429892 2.613652 24 H 3.308823 2.703027 2.408655 2.142116 3.038140 25 H 2.453508 3.412439 3.032253 3.533580 4.215438 26 O 2.061499 1.415098 2.064692 2.391825 2.595893 27 C 3.505316 1.520330 2.146465 2.542705 2.821645 28 H 4.196419 2.173771 2.481335 2.834307 3.250514 29 H 3.327777 2.146117 2.487222 3.479186 3.788216 30 H 4.239894 2.160066 3.058836 2.784215 2.621453 31 C 2.142343 3.464553 3.601674 4.742250 4.969666 32 H 2.485463 3.369952 3.497381 4.812795 5.069270 33 H 2.471426 4.348593 4.279868 5.620392 5.936543 34 H 3.051766 3.937529 4.321017 5.049018 5.043389 35 O 4.585434 2.433664 2.690964 1.413736 2.077737 36 H 5.098180 2.729080 3.159944 1.952402 2.255018 37 Cl 5.008151 6.385440 6.345578 6.471768 6.671490 38 H 5.666582 4.394014 4.404028 3.071949 3.537556 39 Br 5.782386 5.737225 5.498337 4.886325 5.398779 40 O 3.035898 5.059503 4.530641 5.567157 6.217050 41 C 3.829590 5.615868 4.895563 5.967397 6.765919 42 H 4.618412 6.132309 5.491460 6.229906 6.978624 43 H 4.458059 6.445998 5.656235 6.928458 7.753177 44 H 3.427156 4.968041 4.133653 5.319624 6.221634 45 H 3.793108 5.856290 5.411090 6.342838 6.902510 11 12 13 14 15 11 C 0.000000 12 C 1.524108 0.000000 13 H 2.160126 1.092315 0.000000 14 C 2.381168 1.521862 2.135200 0.000000 15 H 3.352248 2.199365 2.423641 1.083341 0.000000 16 C 2.363912 2.346759 2.703181 1.521640 2.175979 17 H 2.906876 2.692118 2.592822 2.096515 2.336283 18 C 3.576444 3.773531 4.214054 2.673363 3.155056 19 H 4.131872 4.454034 4.699940 3.513294 3.901974 20 H 4.356342 4.237247 4.670063 2.868220 3.036506 21 C 3.752069 4.342508 5.035401 3.447813 4.187327 22 H 4.028160 4.431507 5.268318 3.437449 4.142892 23 O 1.439090 2.342432 2.800085 2.349016 3.280295 24 H 1.096984 2.154063 3.040708 2.822937 3.866648 25 H 2.553369 3.667522 4.522183 3.547936 4.596214 26 O 2.954928 4.389799 4.618757 4.970103 5.903180 27 C 3.896869 5.114241 5.156659 6.225771 7.099718 28 H 4.209086 5.262307 5.306040 6.532560 7.379712 29 H 4.684609 6.017822 6.141266 7.023649 7.948385 30 H 4.227656 5.301692 5.126082 6.401835 7.174309 31 C 5.103645 6.579411 6.922880 6.884339 7.844556 32 H 5.444197 6.942867 7.238187 7.453955 8.429761 33 H 5.801524 7.273600 7.721243 7.442711 8.420516 34 H 5.441317 6.831490 7.041504 7.060736 7.937743 35 O 2.329249 2.834221 2.901744 4.283650 5.016457 36 H 3.166031 3.619128 3.455356 5.084761 5.741471 37 Cl 5.441675 6.093186 6.697649 5.128849 5.724939 38 H 2.188213 1.084793 1.766766 2.196631 2.708623 39 Br 3.385690 2.882462 3.823765 1.965703 2.473651 40 O 4.722433 5.787044 6.654781 5.405212 6.358660 41 C 4.987156 5.860452 6.855383 5.491935 6.422073 42 H 5.042158 5.657107 6.675987 5.060217 5.883287 43 H 6.026874 6.923077 7.925654 6.566056 7.479876 44 H 4.442788 5.360743 6.373113 5.254468 6.242533 45 H 5.453003 6.441195 7.276522 5.880206 6.754971 16 17 18 19 20 16 C 0.000000 17 H 1.094145 0.000000 18 C 1.515023 2.125958 0.000000 19 H 2.120539 2.273033 1.089107 0.000000 20 H 2.165712 2.637669 1.087986 1.757308 0.000000 21 C 2.540140 3.422952 1.539784 2.141247 2.157605 22 H 2.992220 3.990101 2.169379 3.017467 2.378548 23 O 1.430226 2.052061 2.350683 2.748674 3.295624 24 H 2.988193 3.765556 3.926481 4.619952 4.658709 25 H 3.055405 4.019292 3.144376 3.754723 3.958337 26 O 4.083157 4.363452 4.640142 4.601705 5.713473 27 C 5.776576 5.940691 6.699492 6.775300 7.714190 28 H 6.322973 6.515694 7.367023 7.555204 8.330656 29 H 6.459220 6.683621 7.206232 7.223156 8.256591 30 H 5.856289 5.817845 6.823891 6.768351 7.834675 31 C 5.805246 6.176744 5.799985 5.570075 6.853493 32 H 6.489508 6.826261 6.667966 6.484166 7.738144 33 H 6.364874 6.839504 6.144714 5.938350 7.140895 34 H 5.831928 6.034720 5.766797 5.340146 6.815197 35 O 4.538857 4.757204 5.861755 6.298615 6.630742 36 H 5.258400 5.331296 6.599458 6.934290 7.396036 37 Cl 4.068048 4.715335 2.703800 2.691095 3.014159 38 H 3.327979 3.739118 4.659912 5.437050 5.021174 39 Br 2.941231 3.841390 3.340652 4.415924 3.265965 40 O 4.779435 5.732178 4.210492 4.644169 4.840642 41 C 5.254149 6.307596 4.836474 5.507405 5.285791 42 H 4.968291 6.046109 4.461023 5.252307 4.704551 43 H 6.328023 7.375174 5.830558 6.450162 6.236085 44 H 5.178999 6.226747 5.078704 5.801907 5.615373 45 H 5.147875 6.057854 4.307273 4.635178 4.827465 21 22 23 24 25 21 C 0.000000 22 H 1.083820 0.000000 23 O 2.653901 3.232006 0.000000 24 H 3.697865 3.757594 2.064350 0.000000 25 H 2.208783 2.382103 2.187283 2.029012 0.000000 26 O 4.420049 5.145554 2.713846 3.235865 3.158408 27 C 6.569034 7.121805 4.440348 4.103976 4.898484 28 H 7.240136 7.676405 5.037980 4.313674 5.422664 29 H 6.898687 7.477362 5.065975 4.753335 5.197314 30 H 6.904484 7.558122 4.628976 4.680771 5.492593 31 C 5.133446 5.901550 4.570816 5.091077 4.147966 32 H 6.043617 6.756834 5.161524 5.409355 4.784097 33 H 5.256524 5.952171 5.206335 5.643431 4.389551 34 H 5.310910 6.208875 4.721796 5.624015 4.703361 35 O 6.032114 6.281512 3.609323 2.636962 4.454941 36 H 6.832699 7.155394 4.319794 3.557973 5.279027 37 Cl 1.798290 2.336377 4.212219 5.397695 3.643745 38 H 5.069557 4.968023 3.279076 2.405528 4.164291 39 Br 3.401587 2.784528 3.478086 3.134628 3.425327 40 O 2.718106 2.715533 4.142171 4.123079 2.172462 41 C 3.400728 2.927905 4.729415 4.161403 2.603647 42 H 3.120714 2.350796 4.738835 4.275993 2.853821 43 H 4.347208 3.866687 5.786352 5.162863 3.635976 44 H 3.798031 3.375250 4.485082 3.489182 2.355587 45 H 2.785915 2.807065 4.690107 4.945881 2.940755 26 27 28 29 30 26 O 0.000000 27 C 2.397187 0.000000 28 H 3.352933 1.090944 0.000000 29 H 2.631635 1.089232 1.760794 0.000000 30 H 2.675044 1.093375 1.778195 1.770580 0.000000 31 C 2.394991 3.919866 4.889394 3.411187 4.266821 32 H 2.635100 3.416588 4.323210 2.672351 3.813811 33 H 3.344034 4.871828 5.773531 4.286586 5.310260 34 H 2.671306 4.313883 5.367655 3.895166 4.392538 35 O 3.642944 2.931403 2.663960 3.936104 3.266289 36 H 3.954844 2.714816 2.276940 3.762798 2.860739 37 Cl 5.431302 7.758216 8.552155 7.908661 8.044184 38 H 5.093216 5.478627 5.420172 6.395591 5.776939 39 Br 5.888579 7.175710 7.394366 7.839047 7.603387 40 O 4.514502 6.379470 6.978987 6.349730 7.044876 41 C 5.395630 6.951172 7.362829 6.994462 7.726174 42 H 5.923719 7.553512 7.947039 7.721264 8.265348 43 H 6.217623 7.690969 8.081655 7.618240 8.517435 44 H 4.999763 6.253617 6.546935 6.338394 7.100539 45 H 5.156749 7.166739 7.829635 7.104669 7.766480 31 32 33 34 35 31 C 0.000000 32 H 1.088776 0.000000 33 H 1.090210 1.769789 0.000000 34 H 1.090692 1.769537 1.771374 0.000000 35 O 5.881180 5.784193 6.730414 6.290067 0.000000 36 H 6.150073 5.919931 7.069117 6.495291 0.957625 37 Cl 5.436443 6.479975 5.291103 5.454970 7.665235 38 H 7.264868 7.542024 7.926856 7.628037 2.831973 39 Br 7.451852 8.056305 7.779618 7.834780 5.243830 40 O 4.314630 5.091972 3.997724 4.946611 6.494736 41 C 5.477973 6.111583 5.193346 6.215029 6.639997 42 H 6.256892 6.954289 6.044164 6.894021 6.876124 43 H 5.975372 6.565345 5.518236 6.763630 7.558305 44 H 5.346294 5.824151 5.203016 6.175265 5.833044 45 H 4.718040 5.593375 4.272529 5.219791 7.343014 36 37 38 39 40 36 H 0.000000 37 Cl 8.409138 0.000000 38 H 3.637623 6.859970 0.000000 39 Br 6.167950 5.017678 2.935904 0.000000 40 O 7.273700 3.084879 6.232941 4.813581 0.000000 41 C 7.490298 4.032311 6.071963 4.433764 1.431245 42 H 7.779072 3.823597 5.843995 3.758515 2.090797 43 H 8.384218 4.672594 7.085419 5.408864 2.067218 44 H 6.676029 4.767071 5.451027 4.258129 2.034791 45 H 8.117083 2.574012 6.949059 5.265627 0.963097 41 42 43 44 45 41 C 0.000000 42 H 1.090640 0.000000 43 H 1.087916 1.781542 0.000000 44 H 1.087022 1.782315 1.774718 0.000000 45 H 1.974494 2.369781 2.325674 2.842691 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188881 1.298427 0.071771 2 6 0 -0.966981 2.057996 -0.462196 3 1 0 -0.993736 1.929740 -1.546664 4 1 0 -0.769688 3.117490 -0.300173 5 6 0 -2.324241 1.681507 0.136518 6 1 0 -2.204638 1.527116 1.213325 7 6 0 -3.056070 -0.641184 0.339259 8 1 0 -2.735943 -0.449421 1.369661 9 6 0 -2.230616 -1.825227 -0.192770 10 1 0 -2.459365 -1.967491 -1.255309 11 6 0 -0.731254 -1.601048 -0.047807 12 6 0 0.153142 -2.779889 -0.436501 13 1 0 -0.273639 -3.305180 -1.293868 14 6 0 1.442302 -2.103706 -0.880243 15 1 0 2.066719 -2.716838 -1.518836 16 6 0 0.892557 -0.887125 -1.610379 17 1 0 0.608565 -1.248525 -2.603299 18 6 0 1.669482 0.401821 -1.784451 19 1 0 1.253403 0.930802 -2.640728 20 1 0 2.719838 0.210325 -1.993727 21 6 0 1.558475 1.327115 -0.558709 22 1 0 2.291772 1.050531 0.189918 23 8 0 -0.302866 -0.531649 -0.910274 24 1 0 -0.519313 -1.311473 0.988823 25 1 0 0.058901 0.631657 0.906330 26 8 0 -2.779917 0.486050 -0.470424 27 6 0 -4.550295 -0.921310 0.324311 28 1 0 -4.810210 -1.754072 0.979376 29 1 0 -5.089348 -0.042331 0.675372 30 1 0 -4.885193 -1.149473 -0.691197 31 6 0 -3.342194 2.783904 -0.096669 32 1 0 -4.309662 2.486737 0.304740 33 1 0 -3.030853 3.707007 0.392724 34 1 0 -3.453466 2.976121 -1.164508 35 8 0 -2.495747 -3.000323 0.547168 36 1 0 -3.346338 -3.354258 0.285879 37 17 0 2.000810 2.990778 -1.078719 38 1 0 0.287691 -3.491731 0.370936 39 35 0 2.577172 -1.677893 0.667252 40 8 0 0.601924 2.601903 1.643113 41 6 0 1.265649 2.003647 2.761157 42 1 0 2.237502 1.599771 2.475008 43 1 0 1.393057 2.744450 3.547629 44 1 0 0.624288 1.202951 3.120546 45 1 0 1.124691 3.341690 1.316028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2785553 0.2292451 0.1557075 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2534.1575294064 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2534.1107413475 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.23D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 7.95D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000318 0.001530 -0.007414 Ang= -0.87 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23620908. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1605 1326. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1341 509. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72692447 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023577 0.000001714 0.000116464 2 6 0.000008542 0.000007145 0.000046192 3 1 0.000037462 -0.000019637 -0.000022961 4 1 -0.000017067 0.000012648 -0.000008206 5 6 0.000038972 0.000073841 -0.000115484 6 1 -0.000113340 -0.000039794 0.000086796 7 6 -0.000301063 -0.000209389 0.000085797 8 1 -0.000017810 -0.000103867 -0.000002901 9 6 -0.000028581 0.000032067 -0.000010704 10 1 0.000043350 0.000063060 0.000094184 11 6 0.000069593 -0.000009536 0.000032380 12 6 -0.000205213 -0.000132251 0.000000592 13 1 0.000020933 0.000211573 0.000315151 14 6 0.000032261 0.000137181 -0.000190830 15 1 -0.000191370 0.000125130 0.000150314 16 6 0.000089591 -0.000015640 -0.000104489 17 1 0.000029199 0.000126397 0.000339370 18 6 -0.000073009 -0.000023387 0.000001541 19 1 0.000093013 -0.000110595 0.000205658 20 1 0.000007161 -0.000022198 0.000012469 21 6 0.000162032 -0.000036877 0.000007301 22 1 -0.000138646 0.000020712 -0.000233046 23 8 0.000148042 -0.000154577 0.000028579 24 1 -0.000088913 -0.000133045 -0.000299475 25 1 0.000124905 0.000126101 -0.000112560 26 8 -0.000019272 0.000068052 0.000040558 27 6 0.000215576 -0.000656378 -0.000595709 28 1 0.000193764 0.000646893 -0.000475486 29 1 0.000114175 -0.000031885 -0.000089333 30 1 0.000276111 0.000367159 0.001247683 31 6 0.000052800 0.000043253 0.000073002 32 1 0.000016480 0.000051895 0.000036141 33 1 0.000066295 -0.000012545 -0.000075118 34 1 -0.000069607 0.000041064 -0.000107833 35 8 -0.000567569 -0.000569058 -0.000259490 36 1 0.000529813 0.000375102 0.000245489 37 17 0.000012316 -0.000356602 0.000078818 38 1 -0.000157147 0.000235669 -0.000307789 39 35 -0.000078644 -0.000110740 -0.000248787 40 8 0.000245211 0.000221851 -0.000004406 41 6 -0.000173756 -0.000139713 -0.000066333 42 1 -0.000133340 0.000041472 -0.000031750 43 1 -0.000108420 -0.000022487 0.000048795 44 1 0.000088759 0.000314830 -0.000032970 45 1 -0.000210011 -0.000434609 0.000102384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247683 RMS 0.000220913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 36 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 20 21 22 23 24 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05302 -0.00001 0.00096 0.00139 0.00197 Eigenvalues --- 0.00243 0.00282 0.00299 0.00338 0.00358 Eigenvalues --- 0.00445 0.00489 0.00532 0.00639 0.00745 Eigenvalues --- 0.00789 0.00882 0.00968 0.01147 0.01296 Eigenvalues --- 0.01403 0.01620 0.01769 0.01898 0.02176 Eigenvalues --- 0.02392 0.02544 0.02659 0.02935 0.03152 Eigenvalues --- 0.03204 0.03391 0.04042 0.04126 0.04246 Eigenvalues --- 0.04608 0.04920 0.04968 0.05042 0.05161 Eigenvalues --- 0.05384 0.05568 0.05651 0.05759 0.05927 Eigenvalues --- 0.06137 0.06157 0.06341 0.06422 0.06515 Eigenvalues --- 0.06842 0.07113 0.07413 0.07960 0.08258 Eigenvalues --- 0.09098 0.09302 0.09598 0.09900 0.10094 Eigenvalues --- 0.10533 0.10810 0.11251 0.11352 0.11794 Eigenvalues --- 0.12773 0.13086 0.13437 0.13471 0.14094 Eigenvalues --- 0.14853 0.14930 0.15848 0.16237 0.17505 Eigenvalues --- 0.18169 0.18543 0.19156 0.19254 0.19626 Eigenvalues --- 0.20969 0.23672 0.24148 0.25422 0.27693 Eigenvalues --- 0.29764 0.30965 0.32396 0.34563 0.35802 Eigenvalues --- 0.38180 0.40627 0.44456 0.49082 0.49858 Eigenvalues --- 0.51515 0.53040 0.57168 0.58533 0.61197 Eigenvalues --- 0.63561 0.65937 0.67489 0.68484 0.72852 Eigenvalues --- 0.73211 0.73543 0.75712 0.76705 0.78896 Eigenvalues --- 0.81002 0.81066 0.81982 0.83565 0.84047 Eigenvalues --- 0.84223 0.84895 0.85429 0.86294 0.87395 Eigenvalues --- 0.87862 0.89073 0.91101 0.92026 0.93029 Eigenvalues --- 0.95590 0.98912 1.18784 1.20394 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54358 0.45133 -0.26742 -0.21572 -0.21140 Z43 Z45 X4 Z23 Z3 1 -0.19712 -0.16287 -0.14914 -0.13740 0.12972 RFO step: Lambda0=4.371097703D-08 Lambda=-1.28829566D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 TrRot= 0.002755 -0.001998 -0.001556 2.039592 -0.001005 -2.039794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48604 -0.00002 0.00000 -0.00636 -0.00303 -0.48908 Y1 2.52099 0.00000 0.00000 -0.00535 -0.00738 2.51362 Z1 0.13892 0.00012 0.00000 -0.00102 -0.00010 0.13882 X2 -2.91739 0.00001 0.00000 0.00181 0.00473 -2.91265 Y2 3.23686 0.00001 0.00000 -0.00048 -0.00093 3.23593 Z2 -1.05506 0.00005 0.00000 -0.01472 -0.01205 -1.06711 X3 -2.74766 0.00004 0.00000 0.01045 0.01239 -2.73527 Y3 2.96836 -0.00002 0.00000 -0.00904 -0.00770 2.96066 Z3 -3.09472 -0.00002 0.00000 -0.01275 -0.01041 -3.10513 X4 -3.17186 -0.00002 0.00000 0.00697 0.01043 -3.16144 Y4 5.26303 0.00001 0.00000 0.00127 0.00063 5.26367 Z4 -0.78818 -0.00001 0.00000 -0.02327 -0.01867 -0.80685 X5 -5.23436 0.00004 0.00000 -0.00702 -0.00394 -5.23830 Y5 1.81232 0.00007 0.00000 0.00983 0.00898 1.82130 Z5 -0.07168 -0.00012 0.00000 -0.02090 -0.01844 -0.09012 X6 -5.07895 -0.00011 0.00000 -0.02701 -0.02303 -5.10199 Y6 1.62215 -0.00004 0.00000 0.02919 0.02646 1.64861 Z6 1.98175 0.00009 0.00000 -0.01715 -0.01490 1.96685 X7 -5.29114 -0.00030 0.00000 0.01658 0.01894 -5.27219 Y7 -2.78519 -0.00021 0.00000 0.01344 0.01217 -2.77301 Z7 0.35791 0.00009 0.00000 0.02210 0.02046 0.37837 X8 -4.96033 -0.00002 0.00000 0.04240 0.04577 -4.91455 Y8 -2.23951 -0.00010 0.00000 0.03030 0.02720 -2.21231 Z8 2.32809 0.00000 0.00000 0.01442 0.01312 2.34120 X9 -3.07517 -0.00003 0.00000 0.00521 0.00685 -3.06832 Y9 -4.47334 0.00003 0.00000 0.00466 0.00370 -4.46964 Z9 -0.47283 -0.00001 0.00000 0.00952 0.00536 -0.46748 X10 -3.26449 0.00004 0.00000 -0.01025 -0.00961 -3.27410 Y10 -4.87934 0.00006 0.00000 0.00282 0.00371 -4.87563 Z10 -2.49525 0.00009 0.00000 0.01147 0.00703 -2.48821 X11 -0.51833 0.00007 0.00000 0.01124 0.01333 -0.50500 Y11 -3.22943 -0.00001 0.00000 -0.00236 -0.00423 -3.23366 Z11 -0.02800 0.00003 0.00000 -0.00703 -0.01126 -0.03926 X12 1.78153 -0.00021 0.00000 0.00390 0.00539 1.78692 Y12 -4.87240 -0.00013 0.00000 -0.00409 -0.00590 -4.87830 Z12 -0.58164 0.00000 0.00000 -0.02871 -0.03545 -0.61709 X13 1.42027 0.00002 0.00000 -0.00813 -0.00762 1.41265 Y13 -6.07622 0.00021 0.00000 0.00731 0.00705 -6.06917 Z13 -2.21906 0.00032 0.00000 -0.03379 -0.04143 -2.26048 X14 3.78855 0.00003 0.00000 0.00416 0.00572 3.79427 Y14 -2.94162 0.00014 0.00000 -0.00419 -0.00576 -2.94739 Z14 -1.29910 -0.00019 0.00000 -0.02778 -0.03369 -1.33280 X15 5.34000 -0.00019 0.00000 -0.00272 -0.00182 5.33817 Y15 -3.71331 0.00013 0.00000 -0.00106 -0.00196 -3.71527 Z15 -2.38934 0.00015 0.00000 -0.03947 -0.04678 -2.43612 X16 2.22197 0.00009 0.00000 0.00106 0.00231 2.22428 Y16 -1.06659 -0.00002 0.00000 0.00697 0.00706 -1.05954 Z16 -2.81517 -0.00010 0.00000 -0.01035 -0.01387 -2.82904 X17 2.04531 0.00003 0.00000 -0.00656 -0.00632 2.03899 Y17 -1.89763 0.00013 0.00000 0.01990 0.02172 -1.87591 Z17 -4.70018 0.00034 0.00000 -0.01486 -0.01902 -4.71921 X18 2.92975 -0.00007 0.00000 0.00441 0.00610 2.93585 Y18 1.69029 -0.00002 0.00000 0.00787 0.00807 1.69836 Z18 -3.12387 0.00000 0.00000 0.00715 0.00579 -3.11809 X19 2.00258 0.00009 0.00000 0.00966 0.01072 2.01329 Y19 2.39589 -0.00011 0.00000 0.01988 0.02178 2.41767 Z19 -4.82043 0.00021 0.00000 0.00941 0.00911 -4.81132 X20 4.95638 0.00001 0.00000 0.00525 0.00687 4.96325 Y20 1.92611 -0.00002 0.00000 0.00676 0.00677 1.93288 Z20 -3.37742 0.00001 0.00000 0.01378 0.01170 -3.36572 X21 2.05045 0.00016 0.00000 0.00106 0.00409 2.05454 Y21 3.32383 -0.00004 0.00000 -0.00598 -0.00762 3.31621 Z21 -0.88219 0.00001 0.00000 0.01581 0.01630 -0.86589 X22 3.42355 -0.00014 0.00000 -0.00593 -0.00222 3.42132 Y22 3.24865 0.00002 0.00000 -0.02216 -0.02544 3.22321 Z22 0.63563 -0.00023 0.00000 0.02129 0.02108 0.65671 X23 -0.22339 0.00015 0.00000 0.00402 0.00580 -0.21759 Y23 -1.07729 -0.00015 0.00000 0.00183 0.00137 -1.07592 Z23 -1.66413 0.00003 0.00000 -0.00272 -0.00513 -1.66927 X24 -0.43752 -0.00009 0.00000 0.02597 0.02908 -0.40844 Y24 -2.56737 -0.00013 0.00000 -0.00917 -0.01281 -2.58018 Z24 1.93477 -0.00030 0.00000 -0.00532 -0.00900 1.92576 X25 -0.46310 0.00012 0.00000 -0.01643 -0.01263 -0.47573 Y25 1.26164 0.00013 0.00000 -0.00561 -0.00907 1.25257 Z25 1.73537 -0.00011 0.00000 -0.00141 -0.00162 1.73375 X26 -5.30966 -0.00002 0.00000 0.00149 0.00357 -5.30609 Y26 -0.61246 0.00007 0.00000 -0.00110 -0.00095 -0.61341 Z26 -1.20093 0.00004 0.00000 0.00178 0.00209 -1.19885 X27 -7.82527 0.00022 0.00000 0.01293 0.01496 -7.81031 Y27 -4.12460 -0.00066 0.00000 0.01584 0.01522 -4.10938 Z27 0.16208 -0.00060 0.00000 0.06882 0.06713 0.22921 X28 -7.91998 0.00019 0.00000 0.02870 0.03098 -7.88900 Y28 -5.75975 0.00065 0.00000 0.03894 0.03718 -5.72257 Z28 1.41405 -0.00048 0.00000 0.09369 0.09059 1.50464 X29 -9.33156 0.00011 0.00000 0.02095 0.02349 -9.30807 Y29 -2.83116 -0.00003 0.00000 0.02558 0.02477 -2.80639 Z29 0.70515 -0.00009 0.00000 0.06751 0.06767 0.77283 X30 -8.16450 0.00028 0.00000 -0.01343 -0.01240 -8.17690 Y30 -4.74393 0.00037 0.00000 -0.01261 -0.01143 -4.75537 Z30 -1.77968 0.00125 0.00000 0.08757 0.08547 -1.69421 X31 -7.64823 0.00005 0.00000 -0.00134 0.00173 -7.64650 Y31 3.23016 0.00004 0.00000 0.00595 0.00617 3.23633 Z31 -0.70208 0.00007 0.00000 -0.05445 -0.04963 -0.75172 X32 -9.28038 0.00002 0.00000 -0.00766 -0.00451 -9.28489 Y32 2.16223 0.00005 0.00000 0.01601 0.01598 2.17821 Z32 -0.04721 0.00004 0.00000 -0.05267 -0.04806 -0.09527 X33 -7.66588 0.00007 0.00000 -0.00480 -0.00095 -7.66684 Y33 5.08035 -0.00001 0.00000 0.01567 0.01511 5.09546 Z33 0.20397 -0.00008 0.00000 -0.07501 -0.06851 0.13546 X34 -7.81084 -0.00007 0.00000 0.01256 0.01474 -7.79609 Y34 3.49346 0.00004 0.00000 -0.01581 -0.01372 3.47974 Z34 -2.73983 -0.00011 0.00000 -0.05905 -0.05394 -2.79377 X35 -3.00079 -0.00057 0.00000 0.01036 0.01219 -2.98860 Y35 -6.72774 -0.00057 0.00000 0.00695 0.00468 -6.72306 Z35 0.95875 -0.00026 0.00000 0.01188 0.00565 0.96441 X36 -4.30122 0.00053 0.00000 -0.00568 -0.00432 -4.30554 Y36 -7.84644 0.00038 0.00000 0.01597 0.01447 -7.83197 Z36 0.38238 0.00025 0.00000 0.03436 0.02774 0.41012 X37 1.99440 0.00001 0.00000 0.01691 0.02015 2.01455 Y37 6.56361 -0.00036 0.00000 0.00137 0.00064 6.56425 Z37 -1.90638 0.00008 0.00000 0.03822 0.04163 -1.86475 X38 2.30966 -0.00016 0.00000 0.00916 0.01112 2.32078 Y38 -6.06615 0.00024 0.00000 -0.01464 -0.01797 -6.08412 Z38 0.99899 -0.00031 0.00000 -0.03900 -0.04706 0.95193 X39 5.38713 -0.00008 0.00000 0.02155 0.02477 5.41191 Y39 -1.50848 -0.00011 0.00000 -0.02363 -0.02825 -1.53673 Z39 1.73227 -0.00025 0.00000 -0.02828 -0.03367 1.69859 X40 -0.67798 0.00025 0.00000 -0.02828 -0.02310 -0.70108 Y40 5.13661 0.00022 0.00000 -0.00759 -0.01221 5.12440 Z40 3.07418 0.00000 0.00000 -0.00030 0.00306 3.07724 X41 0.69830 -0.00017 0.00000 -0.05616 -0.05010 0.64821 Y41 4.44937 -0.00014 0.00000 -0.01702 -0.02391 4.42546 Z41 5.29875 -0.00007 0.00000 0.01524 0.01736 5.31611 X42 2.71178 -0.00013 0.00000 -0.05257 -0.04671 2.66507 Y42 4.25641 0.00004 0.00000 -0.03205 -0.03902 4.21739 Z42 4.90323 -0.00003 0.00000 0.03664 0.03766 4.94089 X43 0.41029 -0.00011 0.00000 -0.06070 -0.05369 0.35660 Y43 5.87387 -0.00002 0.00000 -0.01445 -0.02259 5.85128 Z43 6.75286 0.00005 0.00000 0.01193 0.01547 6.76832 X44 -0.06130 0.00009 0.00000 -0.07744 -0.07145 -0.13275 Y44 2.65336 0.00031 0.00000 -0.01141 -0.01872 2.63464 Z44 5.94450 -0.00003 0.00000 0.00823 0.00910 5.95360 X45 -0.10257 -0.00021 0.00000 -0.01402 -0.00877 -0.11134 Y45 6.75716 -0.00043 0.00000 -0.00915 -0.01336 6.74381 Z45 2.47830 0.00010 0.00000 0.00758 0.01213 2.49043 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.090585 0.001800 NO RMS Displacement 0.025595 0.001200 NO Predicted change in Energy=-4.053501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258808 1.330149 0.073462 2 6 0 -1.541309 1.712380 -0.564693 3 1 0 -1.447442 1.566711 -1.643164 4 1 0 -1.672961 2.785412 -0.426965 5 6 0 -2.771987 0.963789 -0.047689 6 1 0 -2.699855 0.872408 1.040812 7 6 0 -2.789925 -1.467416 0.200225 8 1 0 -2.600670 -1.170704 1.238911 9 6 0 -1.623683 -2.365231 -0.247378 10 1 0 -1.732580 -2.580070 -1.316706 11 6 0 -0.267236 -1.711178 -0.020776 12 6 0 0.945600 -2.581486 -0.326550 13 1 0 0.747543 -3.211667 -1.196197 14 6 0 2.007843 -1.559690 -0.705286 15 1 0 2.824840 -1.966035 -1.289138 16 6 0 1.177039 -0.560682 -1.497061 17 1 0 1.078987 -0.992688 -2.497297 18 6 0 1.553584 0.898733 -1.650020 19 1 0 1.065389 1.279377 -2.546042 20 1 0 2.626439 1.022836 -1.781062 21 6 0 1.087218 1.754862 -0.458211 22 1 0 1.810486 1.705650 0.347514 23 8 0 -0.115145 -0.569352 -0.883338 24 1 0 -0.216140 -1.365370 1.019069 25 1 0 -0.251747 0.662831 0.917463 26 8 0 -2.807861 -0.324605 -0.634402 27 6 0 -4.133038 -2.174590 0.121293 28 1 0 -4.174678 -3.028253 0.796219 29 1 0 -4.925617 -1.485080 0.408962 30 1 0 -4.327028 -2.516431 -0.896540 31 6 0 -4.046354 1.712595 -0.397792 32 1 0 -4.913352 1.152659 -0.050412 33 1 0 -4.057116 2.696399 0.071681 34 1 0 -4.125514 1.841397 -1.478400 35 8 0 -1.581498 -3.557688 0.510343 36 1 0 -2.278396 -4.144502 0.217026 37 17 0 1.066051 3.473651 -0.986783 38 1 0 1.228105 -3.219577 0.503739 39 35 0 2.863857 -0.813200 0.898858 40 8 0 -0.370995 2.711717 1.628405 41 6 0 0.343017 2.341853 2.813166 42 1 0 1.410293 2.231746 2.614607 43 1 0 0.188706 3.096366 3.581643 44 1 0 -0.070250 1.394192 3.150511 45 1 0 -0.058920 3.568669 1.317878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482616 0.000000 3 H 2.101337 1.092305 0.000000 4 H 2.089987 1.089816 1.736442 0.000000 5 C 2.542629 1.530441 2.159507 2.161023 0.000000 6 H 2.665333 2.150680 3.042091 2.620776 1.094709 7 C 3.774783 3.500749 3.795559 4.441568 2.443879 8 H 3.618957 3.561939 4.138808 4.391656 2.498149 9 C 3.952423 4.090768 4.176057 5.154009 3.527159 10 H 4.403905 4.362023 4.169374 5.439081 3.905088 11 C 3.042798 3.693218 3.843122 4.728676 3.664689 12 C 4.112359 4.967768 4.966655 5.972482 5.144627 13 H 4.822122 5.466615 5.277370 6.512719 5.580376 14 C 3.754374 4.829357 4.753209 5.701376 5.444920 15 H 4.714912 5.754896 5.555001 6.599228 6.438132 16 C 2.846654 3.664088 3.381575 4.523710 4.474315 17 H 3.714036 4.233002 3.696338 5.112097 4.965720 18 C 2.537967 3.379101 3.074476 3.932686 4.613270 19 H 2.935621 3.302743 2.685530 3.775869 4.589859 20 H 3.443596 4.396038 4.112339 4.839948 5.670191 21 C 1.508258 2.631026 2.804285 2.946455 3.960780 22 H 2.120869 3.473716 3.820498 3.728285 4.658927 23 O 2.131715 2.709573 2.629661 3.726864 3.179252 24 H 2.856889 3.706336 4.147372 4.630587 3.618744 25 H 1.075965 2.227400 2.967068 2.886639 2.715456 26 O 3.120408 2.399650 2.538782 3.317112 1.416149 27 C 5.224474 4.721882 4.931842 5.563649 3.424973 28 H 5.903565 5.591093 5.873849 6.446198 4.314641 29 H 5.460511 4.756606 5.061853 5.432831 3.292965 30 H 5.682208 5.074761 5.051882 5.947614 3.905206 31 C 3.835864 2.510599 2.885581 2.604762 1.518978 32 H 4.659574 3.456652 3.836773 3.647987 2.149680 33 H 4.036556 2.775347 3.320735 2.437369 2.160496 34 H 4.197745 2.744015 2.697159 2.830494 2.156192 35 O 5.082452 5.378749 5.560129 6.412631 4.708760 36 H 5.837050 5.954616 6.063724 6.986057 5.138905 37 Cl 2.733857 3.174676 3.222562 2.879107 4.681008 38 H 4.805835 5.756336 5.888659 6.733668 5.814237 39 Br 3.876372 5.284509 5.541945 5.940584 5.984679 40 O 2.083066 2.679177 3.629455 2.434152 3.410177 41 C 2.981898 3.918782 4.864716 3.841791 4.448235 42 H 3.171150 4.369170 5.170835 4.366252 5.117323 43 H 3.953117 4.701114 5.684667 4.430738 5.146420 44 H 3.083487 4.008491 4.990565 4.159629 4.208695 45 H 2.568949 3.031065 3.834527 2.502618 4.001362 6 7 8 9 10 6 H 0.000000 7 C 2.487866 0.000000 8 H 2.055088 1.096688 0.000000 9 C 3.646900 1.538356 2.142535 0.000000 10 H 4.291051 2.158021 3.044844 1.096119 0.000000 11 C 3.703987 2.544056 2.706259 1.522853 2.140477 12 C 5.204652 3.933546 4.125168 2.579583 2.855356 13 H 5.793826 4.184027 4.615822 2.690618 2.562118 14 C 5.579101 4.883343 5.016932 3.747874 3.925019 15 H 6.633829 5.830301 6.038191 4.586282 4.598683 16 C 4.850242 4.409053 4.704121 3.558391 3.546313 17 H 5.502403 4.740302 5.246982 3.774974 3.437802 18 C 5.033191 5.280922 5.466839 4.766119 4.797087 19 H 5.216148 5.472686 5.811088 5.079185 4.922928 20 H 6.029511 6.282026 6.422969 5.647542 5.674294 21 C 4.167458 5.084176 5.003966 4.936456 5.242129 22 H 4.638764 5.590512 5.341002 5.359057 5.804339 23 O 3.530120 3.022429 3.323162 2.430085 2.616656 24 H 3.343197 2.702830 2.402543 2.141212 3.038246 25 H 2.460156 3.390388 2.997102 3.522530 4.207230 26 O 2.061758 1.415253 2.065941 2.390861 2.590153 27 C 3.490519 1.519959 2.145928 2.543447 2.827446 28 H 4.177330 2.170014 2.474665 2.834831 3.260239 29 H 3.303181 2.145941 2.488579 3.479686 3.791097 30 H 4.229096 2.160095 3.058013 2.784303 2.629020 31 C 2.142091 3.471125 3.616933 4.745589 4.962351 32 H 2.483723 3.381797 3.522622 4.820401 5.064985 33 H 2.471501 4.354269 4.293966 5.625255 5.930617 34 H 3.052519 3.943327 4.333783 5.046810 5.030075 35 O 4.599769 2.434278 2.695778 1.413462 2.077661 36 H 5.101533 2.725571 3.160947 1.951955 2.257808 37 Cl 5.005962 6.379004 6.322072 6.471007 6.677480 38 H 5.697513 4.393945 4.404302 3.070306 3.533928 39 Br 5.815180 5.734225 5.486758 4.884739 5.399796 40 O 3.025213 5.035481 4.494035 5.555465 6.207303 41 C 3.815701 5.581515 4.845784 5.949073 6.751983 42 H 4.606294 6.095480 5.436638 6.207106 6.963221 43 H 4.443602 6.413606 5.610428 6.911961 7.739968 44 H 3.411438 4.928450 4.078717 5.300195 6.205976 45 H 3.784326 5.836924 5.378511 6.333220 6.895590 11 12 13 14 15 11 C 0.000000 12 C 1.523780 0.000000 13 H 2.159365 1.092080 0.000000 14 C 2.380648 1.521798 2.135035 0.000000 15 H 3.351810 2.199296 2.423922 1.083275 0.000000 16 C 2.364104 2.346766 2.702352 1.521565 2.175661 17 H 2.908900 2.693364 2.593565 2.096560 2.335606 18 C 3.575116 3.772684 4.213199 2.672586 3.154873 19 H 4.134764 4.454970 4.700274 3.512392 3.899766 20 H 4.352792 4.234615 4.669404 2.865204 3.035573 21 C 3.746909 4.340657 5.032535 3.448891 4.189851 22 H 4.015879 4.425147 5.262404 3.436536 4.145940 23 O 1.439066 2.341768 2.797130 2.349372 3.280078 24 H 1.097029 2.153896 3.040543 2.820862 3.864735 25 H 2.552734 3.675160 4.525248 3.560710 4.609275 26 O 2.958698 4.390530 4.614286 4.972068 5.903414 27 C 3.896069 5.114556 5.160560 6.226696 7.102456 28 H 4.203602 5.260936 5.313343 6.529529 7.380398 29 H 4.683621 6.017829 6.143483 7.022819 7.948865 30 H 4.230520 5.303746 5.130732 6.409564 7.183751 31 C 5.113325 6.585120 6.918616 6.888810 7.844752 32 H 5.457914 6.953230 7.239191 7.462482 8.434472 33 H 5.813646 7.282982 7.719942 7.449946 8.423268 34 H 5.443507 6.826775 7.025652 7.055719 7.927155 35 O 2.327868 2.835415 2.907996 4.284054 5.018696 36 H 3.165814 3.623899 3.467519 5.089574 5.749545 37 Cl 5.439970 6.092217 6.696176 5.128424 5.724941 38 H 2.187791 1.084596 1.766574 2.196579 2.708383 39 Br 3.384647 2.882390 3.823700 1.965524 2.473434 40 O 4.721500 5.794244 6.657024 5.417555 6.372345 41 C 4.983040 5.870280 6.861502 5.511187 6.445637 42 H 5.030506 5.659818 6.677739 5.074814 5.904366 43 H 6.024764 6.934325 7.932927 6.585277 7.503440 44 H 4.442881 5.378469 6.385655 5.283092 6.275601 45 H 5.450887 6.444968 7.276256 5.887679 6.763546 16 17 18 19 20 16 C 0.000000 17 H 1.093945 0.000000 18 C 1.514951 2.126169 0.000000 19 H 2.121000 2.272629 1.089073 0.000000 20 H 2.165398 2.640065 1.087930 1.757238 0.000000 21 C 2.539493 3.421546 1.539761 2.141402 2.157545 22 H 2.989979 3.988617 2.169621 3.018202 2.379674 23 O 1.430549 2.051835 2.351113 2.752461 3.295035 24 H 2.986533 3.765777 3.922005 4.620283 4.650217 25 H 3.060774 4.021465 3.147513 3.756439 3.961767 26 O 4.084034 4.361685 4.642223 4.607514 5.715071 27 C 5.781062 5.951395 6.702278 6.787356 7.715764 28 H 6.323678 6.526236 7.363307 7.562055 8.325196 29 H 6.459864 6.689100 7.204306 7.229552 8.253448 30 H 5.871995 5.840309 6.841979 6.797585 7.852356 31 C 5.801725 6.164057 5.795667 5.561706 6.849480 32 H 6.490084 6.818936 6.666670 6.479935 7.736954 33 H 6.361282 6.825582 6.138063 5.924566 7.134661 34 H 5.821289 6.013071 5.759360 5.329277 6.808122 35 O 4.541062 4.764798 5.861365 6.304339 6.628610 36 H 5.265158 5.345419 6.603344 6.945063 7.399402 37 Cl 4.067991 4.714871 2.703290 2.691864 3.012006 38 H 3.327992 3.739985 4.658873 5.437667 5.017342 39 Br 2.941012 3.840813 3.338309 4.413694 3.257202 40 O 4.782629 5.731185 4.211768 4.641207 4.843696 41 C 5.262923 6.313622 4.844388 5.511060 5.297239 42 H 4.975729 6.052958 4.470402 5.259112 4.718302 43 H 6.335932 7.380141 5.836333 6.451243 6.245052 44 H 5.193957 6.238243 5.091898 5.809783 5.632979 45 H 5.148108 6.054450 4.305479 4.629774 4.826577 21 22 23 24 25 21 C 0.000000 22 H 1.083850 0.000000 23 O 2.651110 3.224700 0.000000 24 H 3.690115 3.740236 2.064703 0.000000 25 H 2.208582 2.380151 2.186280 2.031057 0.000000 26 O 4.418921 5.139574 2.715251 3.245640 3.149131 27 C 6.559534 7.101614 4.441794 4.099137 4.873321 28 H 7.220757 7.644172 5.034572 4.299403 5.387781 29 H 6.885012 7.453833 5.064508 4.750341 5.168864 30 H 6.910147 7.552663 4.640177 4.679092 5.477794 31 C 5.134101 5.904076 4.571372 5.113893 4.151017 32 H 6.044484 6.758265 5.165450 5.435813 4.786154 33 H 5.256562 5.957049 5.207334 5.669975 4.396769 34 H 5.312330 6.211963 4.716871 5.639496 4.704811 35 O 6.023564 6.263769 3.608696 2.632349 4.443733 36 H 6.825379 7.138646 4.321129 3.552429 5.263874 37 Cl 1.798353 2.336741 4.213289 5.392920 3.641903 38 H 5.068554 4.961999 3.279023 2.406136 4.175430 39 Br 3.404854 2.785350 3.479963 3.131409 3.447609 40 O 2.719544 2.722446 4.140016 4.125277 2.172002 41 C 3.405920 2.938990 4.727491 4.156313 2.601259 42 H 3.126340 2.361492 4.733786 4.257965 2.846782 43 H 4.350560 3.876062 5.784970 5.161180 3.635100 44 H 3.806926 3.389834 4.486587 3.489916 2.356764 45 H 2.785321 2.811961 4.687402 4.945578 2.939627 26 27 28 29 30 26 O 0.000000 27 C 2.397836 0.000000 28 H 3.350311 1.089036 0.000000 29 H 2.630628 1.089201 1.759336 0.000000 30 H 2.679681 1.091088 1.774994 1.768143 0.000000 31 C 2.395836 3.922648 4.890580 3.413075 4.267574 32 H 2.637507 3.421835 4.329255 2.677469 3.810765 33 H 3.344497 4.871834 5.771518 4.284020 5.308852 34 H 2.672098 4.322873 5.374924 3.907397 4.401118 35 O 3.642422 2.928255 2.662068 3.935622 3.255990 36 H 3.949289 2.707289 2.275381 3.757279 2.843859 37 Cl 5.436737 7.756351 8.539268 7.901722 8.060678 38 H 5.095610 5.475409 5.414075 6.394197 5.771888 39 Br 5.895591 7.170392 7.379564 7.833730 7.604819 40 O 4.503094 6.348255 6.935978 6.312268 7.025601 41 C 5.378080 6.905034 7.301758 6.941478 7.692474 42 H 5.906251 7.507391 7.884543 7.669643 8.233480 43 H 6.201410 7.644244 8.019269 7.563852 8.482303 44 H 4.977383 6.198275 6.476653 6.275419 7.056327 45 H 5.150306 7.142497 7.793008 7.074691 7.755568 31 32 33 34 35 31 C 0.000000 32 H 1.088984 0.000000 33 H 1.090134 1.769515 0.000000 34 H 1.091132 1.770366 1.771569 0.000000 35 O 5.888642 5.796815 6.740528 6.291045 0.000000 36 H 6.148924 5.922367 7.069859 6.489785 0.957107 37 Cl 5.439202 6.482057 5.288791 5.464274 7.660981 38 H 7.277293 7.559168 7.944747 7.629126 2.829881 39 Br 7.470740 8.077791 7.803934 7.845352 5.238734 40 O 4.314161 5.087445 4.001389 4.950364 6.482347 41 C 5.474741 6.102760 5.196404 6.215767 6.619013 42 H 6.254523 6.946600 6.047722 6.895668 6.848086 43 H 5.973815 6.557502 5.523298 6.766940 7.539426 44 H 5.338655 5.810326 5.202888 6.170249 5.811667 45 H 4.721034 5.592391 4.277784 5.228750 7.331802 36 37 38 39 40 36 H 0.000000 37 Cl 8.406590 0.000000 38 H 3.637752 6.859098 0.000000 39 Br 6.164839 5.016457 2.936401 0.000000 40 O 7.255199 3.079749 6.245177 4.839581 0.000000 41 C 7.462208 4.030305 6.086569 4.469180 1.431876 42 H 7.746700 3.825028 5.848579 3.785280 2.091877 43 H 8.356878 4.667183 7.102463 5.444123 2.067936 44 H 6.645177 4.767865 5.475216 4.307147 2.035467 45 H 8.101293 2.566330 6.956977 5.283841 0.963423 41 42 43 44 45 41 C 0.000000 42 H 1.091159 0.000000 43 H 1.087961 1.781853 0.000000 44 H 1.087498 1.783451 1.774917 0.000000 45 H 1.975478 2.372226 2.325730 2.843769 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161791 1.301773 0.070986 2 6 0 -1.000019 2.042852 -0.475961 3 1 0 -1.017568 1.906677 -1.559602 4 1 0 -0.818116 3.105970 -0.319784 5 6 0 -2.356233 1.651801 0.115655 6 1 0 -2.245163 1.513946 1.195954 7 6 0 -3.036696 -0.684521 0.341734 8 1 0 -2.708150 -0.480900 1.368049 9 6 0 -2.197497 -1.858369 -0.191524 10 1 0 -2.428087 -2.004862 -1.253055 11 6 0 -0.701070 -1.613586 -0.050575 12 6 0 0.199246 -2.777888 -0.445209 13 1 0 -0.220342 -3.303930 -1.305363 14 6 0 1.478889 -2.081511 -0.885029 15 1 0 2.112168 -2.682622 -1.526206 16 6 0 0.912562 -0.869492 -1.609904 17 1 0 0.636028 -1.229432 -2.605236 18 6 0 1.671283 0.431423 -1.774333 19 1 0 1.254192 0.957346 -2.631957 20 1 0 2.725867 0.256039 -1.976038 21 6 0 1.537223 1.350182 -0.546010 22 1 0 2.266492 1.079664 0.208788 23 8 0 -0.290059 -0.535643 -0.910820 24 1 0 -0.491137 -1.324458 0.986636 25 1 0 0.034590 0.635737 0.906401 26 8 0 -2.786607 0.440850 -0.479202 27 6 0 -4.526023 -0.988097 0.346728 28 1 0 -4.762386 -1.814858 1.015008 29 1 0 -5.075217 -0.113695 0.693380 30 1 0 -4.870412 -1.234310 -0.658880 31 6 0 -3.390074 2.734651 -0.141063 32 1 0 -4.355645 2.428358 0.258617 33 1 0 -3.096676 3.669332 0.337143 34 1 0 -3.496944 2.910173 -1.212670 35 8 0 -2.442973 -3.036027 0.550595 36 1 0 -3.292754 -3.397707 0.299374 37 17 0 1.963960 3.021056 -1.056057 38 1 0 0.343297 -3.492033 0.358281 39 35 0 2.606950 -1.646934 0.664779 40 8 0 0.536298 2.616598 1.642656 41 6 0 1.190680 2.030292 2.773275 42 1 0 2.170357 1.633433 2.502418 43 1 0 1.301049 2.776443 3.557327 44 1 0 0.551047 1.225881 3.128863 45 1 0 1.055306 3.361293 1.319788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2783050 0.2292668 0.1555800 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.7194784971 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.6727033149 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.00D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000081 0.001552 -0.007970 Ang= 0.93 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23469627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1495 1109. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1592 854. Error on total polarization charges = 0.01598 SCF Done: E(RwB97XD) = -3883.72694663 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004891 0.000020623 0.000132965 2 6 -0.000070220 0.000009018 0.000097639 3 1 0.000037547 -0.000011938 -0.000053417 4 1 -0.000011643 0.000002288 -0.000010060 5 6 -0.000143379 0.000100703 -0.000002680 6 1 -0.000031350 -0.000001179 -0.000160907 7 6 -0.000126449 0.000143923 0.000357101 8 1 -0.000125592 -0.000142655 -0.000430384 9 6 -0.000057427 0.000118471 -0.000017306 10 1 0.000064749 0.000052985 0.000072035 11 6 -0.000014824 0.000026115 0.000035748 12 6 -0.000213335 -0.000039051 0.000020821 13 1 0.000015337 0.000101382 0.000187185 14 6 0.000024750 0.000110582 -0.000146815 15 1 -0.000163273 0.000097459 0.000132449 16 6 0.000054996 -0.000001111 -0.000059647 17 1 0.000021255 0.000092455 0.000267960 18 6 -0.000105589 0.000040792 0.000008083 19 1 0.000070691 -0.000101073 0.000182066 20 1 0.000028881 0.000004229 0.000004950 21 6 0.000217594 -0.000042984 -0.000036310 22 1 -0.000106177 0.000047085 -0.000243928 23 8 0.000152880 -0.000147955 0.000015927 24 1 -0.000102181 -0.000133097 -0.000315991 25 1 0.000164820 0.000137529 -0.000079514 26 8 -0.000089511 0.000128941 0.000135511 27 6 0.000375149 0.000443739 0.000134870 28 1 -0.000045321 -0.000377674 0.000258018 29 1 0.000144244 0.000021157 0.000002679 30 1 0.000203859 -0.000013192 -0.000186798 31 6 0.000109298 -0.000172282 -0.000119051 32 1 0.000132908 0.000092493 -0.000073001 33 1 0.000096312 0.000040415 -0.000055120 34 1 -0.000030139 -0.000021588 0.000185271 35 8 -0.000214139 -0.000328440 -0.000018814 36 1 0.000138126 0.000004352 0.000048216 37 17 0.000001917 -0.000368649 0.000079809 38 1 -0.000108769 0.000166778 -0.000203360 39 35 -0.000053517 -0.000066143 -0.000205421 40 8 0.000589131 0.000373699 0.000320183 41 6 -0.000176279 -0.000270099 -0.000300935 42 1 -0.000491377 0.000059101 -0.000011623 43 1 -0.000127170 -0.000013187 -0.000009542 44 1 0.000250857 0.000567734 -0.000173268 45 1 -0.000292530 -0.000751750 0.000234408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751750 RMS 0.000185632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 37 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 19 20 21 22 23 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00012 0.00125 0.00142 0.00194 Eigenvalues --- 0.00239 0.00288 0.00298 0.00329 0.00359 Eigenvalues --- 0.00444 0.00481 0.00530 0.00636 0.00731 Eigenvalues --- 0.00784 0.00881 0.00966 0.01150 0.01297 Eigenvalues --- 0.01408 0.01620 0.01769 0.01898 0.02178 Eigenvalues --- 0.02395 0.02547 0.02662 0.02938 0.03156 Eigenvalues --- 0.03205 0.03390 0.04043 0.04128 0.04248 Eigenvalues --- 0.04608 0.04920 0.04966 0.05041 0.05165 Eigenvalues --- 0.05384 0.05569 0.05653 0.05759 0.05928 Eigenvalues --- 0.06138 0.06158 0.06341 0.06423 0.06516 Eigenvalues --- 0.06843 0.07113 0.07414 0.07961 0.08260 Eigenvalues --- 0.09096 0.09303 0.09598 0.09901 0.10094 Eigenvalues --- 0.10533 0.10809 0.11252 0.11349 0.11793 Eigenvalues --- 0.12772 0.13082 0.13440 0.13467 0.14097 Eigenvalues --- 0.14854 0.14937 0.15845 0.16235 0.17507 Eigenvalues --- 0.18168 0.18544 0.19160 0.19258 0.19627 Eigenvalues --- 0.20968 0.23670 0.24148 0.25422 0.27693 Eigenvalues --- 0.29763 0.30967 0.32393 0.34567 0.35832 Eigenvalues --- 0.38179 0.40627 0.44456 0.49082 0.49859 Eigenvalues --- 0.51515 0.53041 0.57168 0.58533 0.61199 Eigenvalues --- 0.63562 0.65938 0.67490 0.68484 0.72853 Eigenvalues --- 0.73211 0.73543 0.75714 0.76711 0.78900 Eigenvalues --- 0.81002 0.81058 0.81983 0.83569 0.84045 Eigenvalues --- 0.84219 0.84894 0.85429 0.86287 0.87402 Eigenvalues --- 0.87861 0.89074 0.91099 0.92025 0.93026 Eigenvalues --- 0.95590 0.98912 1.18789 1.20410 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54348 0.45163 -0.26764 -0.21557 -0.21134 Z43 Z45 X4 Z23 Z3 1 -0.19712 -0.16363 -0.14872 -0.13717 0.13017 RFO step: Lambda0=7.836201424D-09 Lambda=-5.98614422D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 TrRot= 0.002818 -0.001946 -0.002102 -0.819180 0.001098 0.818973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48908 0.00000 0.00000 -0.00171 0.00173 -0.48734 Y1 2.51362 0.00002 0.00000 -0.00464 -0.00660 2.50702 Z1 0.13882 0.00013 0.00000 0.00395 0.00423 0.14305 X2 -2.91265 -0.00007 0.00000 0.00490 0.00758 -2.90507 Y2 3.23593 0.00001 0.00000 -0.00311 -0.00359 3.23234 Z2 -1.06711 0.00010 0.00000 -0.00915 -0.00648 -1.07359 X3 -2.73527 0.00004 0.00000 0.01438 0.01547 -2.71980 Y3 2.96066 -0.00001 0.00000 -0.01164 -0.01052 2.95013 Z3 -3.10513 -0.00005 0.00000 -0.00710 -0.00479 -3.10992 X4 -3.16144 -0.00001 0.00000 0.00907 0.01236 -3.14908 Y4 5.26367 0.00000 0.00000 -0.00141 -0.00204 5.26162 Z4 -0.80685 -0.00001 0.00000 -0.01844 -0.01395 -0.82080 X5 -5.23830 -0.00014 0.00000 -0.00595 -0.00284 -5.24113 Y5 1.82130 0.00010 0.00000 0.00921 0.00843 1.82973 Z5 -0.09012 0.00000 0.00000 -0.01723 -0.01393 -0.10405 X6 -5.10199 -0.00003 0.00000 -0.02820 -0.02357 -5.12555 Y6 1.64861 0.00000 0.00000 0.03025 0.02780 1.67641 Z6 1.96685 -0.00016 0.00000 -0.01483 -0.01174 1.95511 X7 -5.27219 -0.00013 0.00000 0.01563 0.01818 -5.25401 Y7 -2.77301 0.00014 0.00000 0.01302 0.01184 -2.76118 Z7 0.37837 0.00036 0.00000 0.02644 0.02607 0.40444 X8 -4.91455 -0.00013 0.00000 0.04164 0.04578 -4.86878 Y8 -2.21231 -0.00014 0.00000 0.03139 0.02856 -2.18375 Z8 2.34120 -0.00043 0.00000 0.01456 0.01436 2.35556 X9 -3.06832 -0.00006 0.00000 0.00381 0.00536 -3.06296 Y9 -4.46964 0.00012 0.00000 0.00518 0.00424 -4.46540 Z9 -0.46748 -0.00002 0.00000 0.01032 0.00693 -0.46054 X10 -3.27410 0.00006 0.00000 -0.01107 -0.01111 -3.28521 Y10 -4.87563 0.00005 0.00000 0.00921 0.00993 -4.86570 Z10 -2.48821 0.00007 0.00000 0.01113 0.00759 -2.48062 X11 -0.50500 -0.00001 0.00000 0.00936 0.01148 -0.49353 Y11 -3.23366 0.00003 0.00000 -0.00268 -0.00449 -3.23815 Z11 -0.03926 0.00004 0.00000 -0.00376 -0.00809 -0.04735 X12 1.78692 -0.00021 0.00000 0.00219 0.00351 1.79044 Y12 -4.87830 -0.00004 0.00000 -0.00411 -0.00591 -4.88422 Z12 -0.61709 0.00002 0.00000 -0.02485 -0.03221 -0.64930 X13 1.41265 0.00002 0.00000 -0.00994 -0.01010 1.40255 Y13 -6.06917 0.00010 0.00000 0.00331 0.00292 -6.06626 Z13 -2.26048 0.00019 0.00000 -0.02763 -0.03565 -2.29613 X14 3.79427 0.00002 0.00000 0.00152 0.00271 3.79698 Y14 -2.94739 0.00011 0.00000 -0.00470 -0.00634 -2.95373 Z14 -1.33280 -0.00015 0.00000 -0.02837 -0.03569 -1.36849 X15 5.33817 -0.00016 0.00000 -0.00777 -0.00758 5.33060 Y15 -3.71527 0.00010 0.00000 -0.00300 -0.00405 -3.71932 Z15 -2.43612 0.00013 0.00000 -0.04169 -0.05078 -2.48689 X16 2.22428 0.00005 0.00000 -0.00302 -0.00255 2.22173 Y16 -1.05954 0.00000 0.00000 0.00571 0.00558 -1.05395 Z16 -2.82904 -0.00006 0.00000 -0.00973 -0.01434 -2.84338 X17 2.03899 0.00002 0.00000 -0.01429 -0.01541 2.02358 Y17 -1.87591 0.00009 0.00000 0.01700 0.01843 -1.85748 Z17 -4.71921 0.00027 0.00000 -0.01296 -0.01807 -4.73728 X18 2.93585 -0.00011 0.00000 0.00045 0.00128 2.93713 Y18 1.69836 0.00004 0.00000 0.00621 0.00616 1.70452 Z18 -3.11809 0.00001 0.00000 0.00403 0.00110 -3.11699 X19 2.01329 0.00007 0.00000 0.00089 0.00060 2.01390 Y19 2.41767 -0.00010 0.00000 0.01676 0.01826 2.43593 Z19 -4.81132 0.00018 0.00000 0.00852 0.00686 -4.80446 X20 4.96325 0.00003 0.00000 0.00073 0.00142 4.96467 Y20 1.93288 0.00000 0.00000 0.00506 0.00479 1.93767 Z20 -3.36572 0.00000 0.00000 0.00479 0.00052 -3.36520 X21 2.05454 0.00022 0.00000 0.00369 0.00655 2.06109 Y21 3.31621 -0.00004 0.00000 -0.00625 -0.00794 3.30827 Z21 -0.86589 -0.00004 0.00000 0.01346 0.01247 -0.85342 X22 3.42132 -0.00011 0.00000 0.00070 0.00468 3.42601 Y22 3.22321 0.00005 0.00000 -0.02024 -0.02343 3.19978 Z22 0.65671 -0.00024 0.00000 0.01503 0.01293 0.66964 X23 -0.21759 0.00015 0.00000 0.00246 0.00380 -0.21379 Y23 -1.07592 -0.00015 0.00000 0.00241 0.00184 -1.07408 Z23 -1.66927 0.00002 0.00000 0.00232 -0.00048 -1.66975 X24 -0.40844 -0.00010 0.00000 0.02255 0.02627 -0.38217 Y24 -2.58018 -0.00013 0.00000 -0.01056 -0.01397 -2.59414 Z24 1.92576 -0.00032 0.00000 -0.00217 -0.00606 1.91970 X25 -0.47573 0.00016 0.00000 -0.00620 -0.00182 -0.47756 Y25 1.25257 0.00014 0.00000 -0.00278 -0.00603 1.24654 Z25 1.73375 -0.00008 0.00000 0.00511 0.00438 1.73813 X26 -5.30609 -0.00009 0.00000 -0.00497 -0.00318 -5.30926 Y26 -0.61341 0.00013 0.00000 -0.00158 -0.00147 -0.61488 Z26 -1.19885 0.00014 0.00000 0.00726 0.00865 -1.19019 X27 -7.81031 0.00038 0.00000 0.01448 0.01668 -7.79363 Y27 -4.10938 0.00044 0.00000 0.01115 0.01057 -4.09880 Z27 0.22921 0.00013 0.00000 0.06794 0.06840 0.29761 X28 -7.88900 -0.00005 0.00000 0.02540 0.02823 -7.86077 Y28 -5.72257 -0.00038 0.00000 0.01900 0.01740 -5.70517 Z28 1.50464 0.00026 0.00000 0.08285 0.08207 1.58670 X29 -9.30807 0.00014 0.00000 0.01987 0.02274 -9.28532 Y29 -2.80639 0.00002 0.00000 0.01629 0.01559 -2.79081 Z29 0.77283 0.00000 0.00000 0.07092 0.07355 0.84637 X30 -8.17690 0.00020 0.00000 -0.00199 -0.00137 -8.17827 Y30 -4.75537 -0.00001 0.00000 -0.00514 -0.00409 -4.75946 Z30 -1.69421 -0.00019 0.00000 0.07260 0.07282 -1.62140 X31 -7.64650 0.00011 0.00000 0.00565 0.00854 -7.63797 Y31 3.23633 -0.00017 0.00000 0.00925 0.00952 3.24586 Z31 -0.75172 -0.00012 0.00000 -0.05526 -0.04903 -0.80075 X32 -9.28489 0.00013 0.00000 -0.00383 -0.00067 -9.28556 Y32 2.17821 0.00009 0.00000 0.02487 0.02496 2.20317 Z32 -0.09527 -0.00007 0.00000 -0.05567 -0.04904 -0.14430 X33 -7.66684 0.00010 0.00000 0.00702 0.01094 -7.65590 Y33 5.09546 0.00004 0.00000 0.02074 0.02033 5.11578 Z33 0.13546 -0.00006 0.00000 -0.07884 -0.07109 0.06436 X34 -7.79609 -0.00003 0.00000 0.02314 0.02454 -7.77156 Y34 3.47974 -0.00002 0.00000 -0.01557 -0.01363 3.46611 Z34 -2.79377 0.00019 0.00000 -0.05897 -0.05246 -2.84623 X35 -2.98860 -0.00021 0.00000 0.00823 0.01039 -2.97821 Y35 -6.72306 -0.00033 0.00000 0.00203 -0.00007 -6.72313 Z35 0.96441 -0.00002 0.00000 0.00550 0.00024 0.96465 X36 -4.30554 0.00014 0.00000 0.00351 0.00502 -4.30052 Y36 -7.83197 0.00000 0.00000 0.00428 0.00288 -7.82909 Z36 0.41012 0.00005 0.00000 0.01249 0.00733 0.41745 X37 2.01455 0.00000 0.00000 0.01649 0.01929 2.03384 Y37 6.56425 -0.00037 0.00000 -0.00059 -0.00149 6.56276 Z37 -1.86475 0.00008 0.00000 0.03314 0.03478 -1.82997 X38 2.32078 -0.00011 0.00000 0.00923 0.01147 2.33226 Y38 -6.08412 0.00017 0.00000 -0.01170 -0.01486 -6.09898 Z38 0.95193 -0.00020 0.00000 -0.03311 -0.04185 0.91008 X39 5.41191 -0.00005 0.00000 0.02479 0.02853 5.44044 Y39 -1.53673 -0.00007 0.00000 -0.02138 -0.02578 -1.56251 Z39 1.69859 -0.00021 0.00000 -0.03388 -0.04132 1.65728 X40 -0.70108 0.00059 0.00000 -0.01970 -0.01351 -0.71459 Y40 5.12440 0.00037 0.00000 -0.00284 -0.00710 5.11730 Z40 3.07724 0.00032 0.00000 -0.00165 0.00090 3.07814 X41 0.64821 -0.00018 0.00000 -0.06567 -0.05794 0.59027 Y41 4.42546 -0.00027 0.00000 -0.01065 -0.01700 4.40846 Z41 5.31611 -0.00030 0.00000 0.02004 0.02104 5.33715 X42 2.66507 -0.00049 0.00000 -0.06292 -0.05549 2.60958 Y42 4.21739 0.00006 0.00000 -0.02870 -0.03519 4.18220 Z42 4.94089 -0.00001 0.00000 0.05530 0.05460 4.99549 X43 0.35660 -0.00013 0.00000 -0.07931 -0.07019 0.28641 Y43 5.85128 -0.00001 0.00000 -0.00662 -0.01407 5.83721 Z43 6.76832 -0.00001 0.00000 0.01340 0.01578 6.78410 X44 -0.13275 0.00025 0.00000 -0.09133 -0.08350 -0.21625 Y44 2.63464 0.00057 0.00000 -0.00191 -0.00860 2.62604 Z44 5.95360 -0.00017 0.00000 0.00727 0.00745 5.96105 X45 -0.11134 -0.00029 0.00000 -0.00043 0.00566 -0.10569 Y45 6.74381 -0.00075 0.00000 -0.00782 -0.01175 6.73206 Z45 2.49043 0.00023 0.00000 0.00862 0.01200 2.50243 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.083498 0.001800 NO RMS Displacement 0.025563 0.001200 NO Predicted change in Energy=-2.907736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257891 1.326658 0.075698 2 6 0 -1.537297 1.710479 -0.568120 3 1 0 -1.439255 1.561142 -1.645701 4 1 0 -1.666419 2.784332 -0.434347 5 6 0 -2.773487 0.968253 -0.055062 6 1 0 -2.712325 0.887117 1.034599 7 6 0 -2.780303 -1.461153 0.214020 8 1 0 -2.576445 -1.155589 1.246510 9 6 0 -1.620847 -2.362988 -0.243709 10 1 0 -1.738461 -2.574816 -1.312689 11 6 0 -0.261164 -1.713555 -0.025055 12 6 0 0.947459 -2.584615 -0.343595 13 1 0 0.742200 -3.210124 -1.215062 14 6 0 2.009275 -1.563045 -0.724172 15 1 0 2.820831 -1.968180 -1.316008 16 6 0 1.175688 -0.557728 -1.504650 17 1 0 1.070834 -0.982934 -2.506861 18 6 0 1.554263 0.901993 -1.649439 19 1 0 1.065708 1.289037 -2.542411 20 1 0 2.627193 1.025371 -1.780785 21 6 0 1.090684 1.750660 -0.451611 22 1 0 1.812965 1.693252 0.354358 23 8 0 -0.113133 -0.568378 -0.883594 24 1 0 -0.202238 -1.372762 1.015862 25 1 0 -0.252712 0.659642 0.919778 26 8 0 -2.809541 -0.325382 -0.629823 27 6 0 -4.124212 -2.168994 0.157487 28 1 0 -4.159738 -3.019044 0.839647 29 1 0 -4.913582 -1.476833 0.447881 30 1 0 -4.327754 -2.518597 -0.858007 31 6 0 -4.041837 1.717633 -0.423736 32 1 0 -4.913708 1.165867 -0.076363 33 1 0 -4.051326 2.707156 0.034060 34 1 0 -4.112531 1.834185 -1.506158 35 8 0 -1.576002 -3.557727 0.510471 36 1 0 -2.275738 -4.142976 0.220908 37 17 0 1.076260 3.472864 -0.968377 38 1 0 1.234177 -3.227441 0.481592 39 35 0 2.878957 -0.826845 0.876994 40 8 0 -0.378146 2.707957 1.628879 41 6 0 0.312359 2.332858 2.824300 42 1 0 1.380931 2.213122 2.643500 43 1 0 0.151562 3.088920 3.589993 44 1 0 -0.114436 1.389643 3.154452 45 1 0 -0.055927 3.562452 1.324230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482801 0.000000 3 H 2.100909 1.092288 0.000000 4 H 2.090194 1.089829 1.736426 0.000000 5 C 2.544362 1.530456 2.159126 2.160463 0.000000 6 H 2.671504 2.151122 3.042865 2.617470 1.094388 7 C 3.762125 3.495147 3.793578 4.436807 2.444271 8 H 3.592777 3.547824 4.127797 4.379087 2.498723 9 C 3.946285 4.087219 4.171014 5.151051 3.530062 10 H 4.397864 4.354148 4.160117 5.431127 3.899518 11 C 3.041884 3.694245 3.839014 4.730037 3.674883 12 C 4.114212 4.967118 4.957740 5.972117 5.152821 13 H 4.821684 5.461408 5.263950 6.507262 5.582516 14 C 3.759019 4.828922 4.743640 5.700387 5.452522 15 H 4.719252 5.751969 5.541944 6.595385 6.442749 16 C 2.846675 3.658160 3.368594 4.515804 4.475031 17 H 3.710706 4.220845 3.676202 5.097073 4.959561 18 C 2.537782 3.373521 3.065231 3.923320 4.612575 19 H 2.933910 3.294097 2.674504 3.760899 4.585764 20 H 3.443982 4.391230 4.103814 4.831350 5.669985 21 C 1.508803 2.630869 2.803990 2.944553 3.962478 22 H 2.121434 3.474984 3.820290 3.730767 4.661415 23 O 2.128934 2.705727 2.621881 3.722255 3.182010 24 H 2.858999 3.714533 4.149930 4.639866 3.638482 25 H 1.075830 2.228959 2.966862 2.889037 2.720269 26 O 3.120564 2.401488 2.543357 3.318925 1.416030 27 C 5.212938 4.718999 4.937044 5.561156 3.422273 28 H 5.890090 5.588148 5.878443 6.443514 4.315175 29 H 5.447343 4.752948 5.067872 5.429541 3.288069 30 H 5.676406 5.075015 5.060451 5.948382 3.901101 31 C 3.836737 2.508709 2.879431 2.603953 1.518619 32 H 4.661074 3.455225 3.832869 3.645883 2.149430 33 H 4.037036 2.770618 3.310265 2.431695 2.159768 34 H 4.197392 2.743547 2.690805 2.834611 2.156051 35 O 5.077762 5.377626 5.556132 6.412688 4.715750 36 H 5.831783 5.952377 6.059776 6.984856 5.142817 37 Cl 2.734272 3.177559 3.231294 2.877768 4.682710 38 H 4.809453 5.758995 5.882443 6.737493 5.826939 39 Br 3.888376 5.294305 5.541969 5.951526 6.003435 40 O 2.082022 2.676826 3.628224 2.433595 3.405861 41 C 2.982018 3.913706 4.862572 3.839033 4.435687 42 H 3.172564 4.368433 5.174531 4.368726 5.107948 43 H 3.952655 4.694917 5.681311 4.426414 5.132209 44 H 3.082737 3.998126 4.982571 4.151299 4.189165 45 H 2.568734 3.034015 3.839183 2.508336 4.002181 6 7 8 9 10 6 H 0.000000 7 C 2.488441 0.000000 8 H 2.058158 1.095885 0.000000 9 C 3.659041 1.538558 2.142833 0.000000 10 H 4.294549 2.157897 3.043998 1.096093 0.000000 11 C 3.727540 2.543015 2.699765 1.522601 2.140602 12 C 5.229375 3.933104 4.121705 2.579785 2.855416 13 H 5.812237 4.184400 4.614526 2.691683 2.562581 14 C 5.602685 4.881664 5.007838 3.748139 3.926265 15 H 6.655365 5.828444 6.029709 4.586306 4.599473 16 C 4.863333 4.406798 4.690930 3.559431 3.549332 17 H 5.509203 4.739529 5.236434 3.777771 3.442712 18 C 5.040640 5.276874 5.448202 4.766288 4.800378 19 H 5.218245 5.472957 5.796327 5.083198 4.930004 20 H 6.037877 6.277186 6.403042 5.647073 5.677974 21 C 4.173417 5.073790 4.977724 4.931301 5.239777 22 H 4.646594 5.573874 5.308366 5.348068 5.797247 23 O 3.543125 3.019205 3.309089 2.429667 2.617558 24 H 3.377564 2.701330 2.395250 2.139982 3.037608 25 H 2.472777 3.374104 2.966741 3.515934 4.201556 26 O 2.061530 1.415239 2.064995 2.390380 2.583307 27 C 3.478874 1.519976 2.146752 2.542721 2.831593 28 H 4.170264 2.172850 2.478875 2.837259 3.269935 29 H 3.282991 2.146117 2.490626 3.479320 3.792963 30 H 4.217873 2.159175 3.058409 2.780093 2.629513 31 C 2.141052 3.478920 3.632149 4.748166 4.951859 32 H 2.481536 3.396612 3.549922 4.829467 5.059981 33 H 2.471142 4.361499 4.308840 5.629453 5.921343 34 H 3.051714 3.948809 4.344593 5.041679 5.011281 35 O 4.617638 2.435949 2.704239 1.413577 2.077599 36 H 5.114150 2.728884 3.172817 1.952717 2.258253 37 Cl 5.005135 6.373041 6.298456 6.469675 6.679493 38 H 5.728026 4.394021 4.404374 3.069936 3.532979 39 Br 5.850209 5.733159 5.477776 4.885075 5.400987 40 O 3.019441 5.015343 4.461582 5.546655 6.197658 41 C 3.800251 5.547309 4.796235 5.933038 6.738383 42 H 4.593647 6.059582 5.381507 6.187685 6.950280 43 H 4.424910 6.379356 5.563253 6.896522 7.725696 44 H 3.390477 4.886719 4.022429 5.281952 6.189486 45 H 3.781238 5.821632 5.349669 6.325999 6.888420 11 12 13 14 15 11 C 0.000000 12 C 1.523477 0.000000 13 H 2.159299 1.092176 0.000000 14 C 2.380401 1.521808 2.135257 0.000000 15 H 3.351132 2.198887 2.423494 1.083064 0.000000 16 C 2.364251 2.347001 2.703143 1.521407 2.175192 17 H 2.909877 2.694499 2.595596 2.096469 2.334809 18 C 3.574281 3.772251 4.213981 2.671997 3.154879 19 H 4.136814 4.455778 4.702017 3.511507 3.897946 20 H 4.350507 4.233087 4.670403 2.863242 3.035599 21 C 3.743024 4.338985 5.031270 3.449455 4.191702 22 H 4.006532 4.419998 5.258584 3.435874 4.148734 23 O 1.438900 2.341296 2.796478 2.349339 3.279416 24 H 1.096869 2.153721 3.040540 2.820411 3.864076 25 H 2.554378 3.682625 4.530174 3.572043 4.620698 26 O 2.964287 4.393303 4.612928 4.976113 5.905144 27 C 3.894084 5.113284 5.162345 6.226088 7.102474 28 H 4.201297 5.260442 5.318584 6.528567 7.381023 29 H 4.682382 6.017094 6.144717 7.021901 7.948199 30 H 4.228364 5.300646 5.129340 6.410065 7.184357 31 C 5.121083 6.588539 6.913465 6.889780 7.840764 32 H 5.471734 6.963534 7.241217 7.469559 8.436946 33 H 5.823359 7.289260 7.717019 7.452544 8.420688 34 H 5.441797 6.817686 7.007011 7.044798 7.909845 35 O 2.327350 2.836235 2.910731 4.284544 5.019445 36 H 3.165610 3.624382 3.469894 5.090241 5.750379 37 Cl 5.438520 6.090976 6.695877 5.127429 5.724451 38 H 2.187370 1.084604 1.766629 2.196556 2.708242 39 Br 3.385308 2.882756 3.823931 1.965215 2.472910 40 O 4.722177 5.801655 6.660845 5.429372 6.385301 41 C 4.982089 5.883915 6.872107 5.536175 6.475609 42 H 5.023590 5.668238 6.686410 5.098576 5.935850 43 H 6.025171 6.949501 7.944518 6.610892 7.534461 44 H 4.445293 5.399877 6.401900 5.317164 6.314727 45 H 5.449674 6.447857 7.276868 5.893364 6.770117 16 17 18 19 20 16 C 0.000000 17 H 1.093718 0.000000 18 C 1.514948 2.126459 0.000000 19 H 2.121222 2.272255 1.088985 0.000000 20 H 2.165484 2.642485 1.087958 1.757221 0.000000 21 C 2.538656 3.420085 1.539459 2.141300 2.157222 22 H 2.988133 3.987392 2.169843 3.018783 2.380728 23 O 1.430693 2.051494 2.351322 2.755237 3.294597 24 H 2.985957 3.765933 3.919647 4.621057 4.645208 25 H 3.065970 4.023889 3.150360 3.757809 3.964928 26 O 4.086729 4.360384 4.646381 4.613231 5.719032 27 C 5.783409 5.957683 6.703807 6.795786 7.716368 28 H 6.326182 6.534810 7.363416 7.569886 8.323845 29 H 6.460367 6.692359 7.203512 7.234901 8.251743 30 H 5.878012 5.849934 6.850177 6.813570 7.860186 31 C 5.793808 6.145883 5.786532 5.546125 6.840817 32 H 6.487798 6.807305 6.661745 6.469156 7.732398 33 H 6.352067 6.805112 6.124982 5.901974 7.122125 34 H 5.804008 5.983714 5.744742 5.308971 6.793635 35 O 4.542302 4.768605 5.861132 6.307919 6.627329 36 H 5.267247 5.350338 6.604454 6.950392 7.399818 37 Cl 4.067326 4.713925 2.702167 2.691987 3.009256 38 H 3.328055 3.741035 4.657894 5.437973 5.014505 39 Br 2.940371 3.839811 3.335650 4.411027 3.249290 40 O 4.785196 5.729447 4.212253 4.636562 4.846542 41 C 5.276422 6.323846 4.858399 5.518939 5.317404 42 H 4.992684 6.069362 4.492041 5.277024 4.747444 43 H 6.348407 7.388957 5.848236 6.456131 6.263565 44 H 5.211900 6.251755 5.108788 5.818686 5.657366 45 H 5.147361 6.050404 4.302727 4.623570 4.824628 21 22 23 24 25 21 C 0.000000 22 H 1.083776 0.000000 23 O 2.648343 3.218283 0.000000 24 H 3.685226 3.728145 2.064681 0.000000 25 H 2.208108 2.378039 2.186245 2.035299 0.000000 26 O 4.421931 5.139169 2.719203 3.256273 3.147843 27 C 6.552086 7.085603 4.442362 4.093003 4.854975 28 H 7.210018 7.623281 5.034912 4.289884 5.366936 29 H 6.875828 7.436707 5.063836 4.746598 5.148876 30 H 6.910224 7.544397 4.644033 4.673779 5.465134 31 C 5.132704 5.906330 4.568592 5.134735 4.157144 32 H 6.044462 6.761048 5.167664 5.462192 4.793062 33 H 5.252716 5.959907 5.203900 5.694308 4.405256 34 H 5.309660 6.212317 4.706918 5.651149 4.707751 35 O 6.017956 6.251580 3.608270 2.629966 4.439012 36 H 6.820559 7.127190 4.321404 3.550414 5.257964 37 Cl 1.798121 2.336532 4.213487 5.389976 3.639439 38 H 5.066848 4.956249 3.278658 2.405944 4.184765 39 Br 3.406852 2.785745 3.481247 3.132263 3.466818 40 O 2.720720 2.730384 4.137285 4.130254 2.171210 41 C 3.417065 2.959988 4.727229 4.155343 2.597337 42 H 3.142901 2.386858 4.733853 4.244313 2.837835 43 H 4.359754 3.895829 5.784365 5.163132 3.632475 44 H 3.819206 3.412855 4.487723 3.494589 2.354949 45 H 2.784047 2.815550 4.684178 4.947003 2.937451 26 27 28 29 30 26 O 0.000000 27 C 2.397316 0.000000 28 H 3.352341 1.090500 0.000000 29 H 2.629500 1.089275 1.760732 0.000000 30 H 2.677168 1.093106 1.777838 1.770257 0.000000 31 C 2.394773 3.930710 4.903688 3.424072 4.268020 32 H 2.637738 3.435009 4.349831 2.694196 3.811770 33 H 3.343509 4.878256 5.783605 4.291910 5.308549 34 H 2.670108 4.335124 5.390627 3.927186 4.406034 35 O 3.642794 2.923449 2.659742 3.933634 3.244174 36 H 3.947494 2.705085 2.279368 3.757401 2.830801 37 Cl 5.444331 7.755194 8.534019 7.898321 8.069272 38 H 5.099887 5.471534 5.409801 6.392238 5.764726 39 Br 5.906012 7.166829 7.372270 7.831366 7.603219 40 O 4.496061 6.323184 6.908102 6.283105 7.007202 41 C 5.361294 6.860155 7.251300 6.889961 7.656804 42 H 5.892258 7.462560 7.831249 7.619541 8.199927 43 H 6.183239 7.596710 7.966111 7.508305 8.443532 44 H 4.952337 6.141987 6.415552 6.210798 7.009010 45 H 5.149366 7.124725 7.771241 7.054020 7.745310 31 32 33 34 35 31 C 0.000000 32 H 1.088702 0.000000 33 H 1.090331 1.769595 0.000000 34 H 1.090971 1.769985 1.771466 0.000000 35 O 5.897670 5.813518 6.752996 6.290746 0.000000 36 H 6.154788 5.935577 7.078978 6.487142 0.957075 37 Cl 5.438049 6.480558 5.280466 5.467908 7.658374 38 H 7.287641 7.576870 7.959665 7.626172 2.829669 39 Br 7.487567 8.099717 7.824865 7.851204 5.238198 40 O 4.314697 5.084999 4.004460 4.953541 6.476457 41 C 5.466925 6.089949 5.193004 6.211376 6.604446 42 H 6.249789 6.936632 6.046707 6.895025 6.826124 43 H 5.964482 6.541961 5.518575 6.762219 7.526344 44 H 5.323109 5.789754 5.193437 6.156595 5.796833 45 H 4.727179 5.594936 4.284773 5.239660 7.325967 36 37 38 39 40 36 H 0.000000 37 Cl 8.405432 0.000000 38 H 3.636710 6.857217 0.000000 39 Br 6.164256 5.014240 2.936751 0.000000 40 O 7.246966 3.073453 6.256580 4.865067 0.000000 41 C 7.443945 4.033306 6.103683 4.512555 1.430569 42 H 7.722704 3.837373 5.856203 3.821784 2.090136 43 H 8.339234 4.667035 7.122543 5.489286 2.066807 44 H 6.624709 4.770249 5.502762 4.365780 2.033437 45 H 8.094350 2.558499 6.962547 5.299009 0.962704 41 42 43 44 45 41 C 0.000000 42 H 1.090353 0.000000 43 H 1.088013 1.781633 0.000000 44 H 1.086650 1.781940 1.774259 0.000000 45 H 1.974271 2.371861 2.323998 2.841520 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139283 1.303984 0.072289 2 6 0 -1.027933 2.026691 -0.488069 3 1 0 -1.035461 1.882164 -1.570727 4 1 0 -0.860237 3.093122 -0.338635 5 6 0 -2.384650 1.624946 0.095212 6 1 0 -2.284179 1.504952 1.178353 7 6 0 -3.018693 -0.722268 0.346293 8 1 0 -2.681815 -0.505657 1.366370 9 6 0 -2.167818 -1.886959 -0.189119 10 1 0 -2.398977 -2.035069 -1.250274 11 6 0 -0.674436 -1.624471 -0.050463 12 6 0 0.239970 -2.775726 -0.449782 13 1 0 -0.173625 -3.304277 -1.311420 14 6 0 1.510445 -2.061732 -0.887964 15 1 0 2.150147 -2.652540 -1.531978 16 6 0 0.928968 -0.854087 -1.607795 17 1 0 0.657475 -1.212894 -2.604675 18 6 0 1.671386 0.457080 -1.765034 19 1 0 1.251868 0.980163 -2.623100 20 1 0 2.729235 0.296153 -1.961780 21 6 0 1.519122 1.369558 -0.534532 22 1 0 2.245840 1.104743 0.224628 23 8 0 -0.278512 -0.539029 -0.908072 24 1 0 -0.467256 -1.335861 0.987275 25 1 0 0.016568 0.639564 0.909485 26 8 0 -2.795046 0.400513 -0.485720 27 6 0 -4.502966 -1.049051 0.368033 28 1 0 -4.722684 -1.875427 1.044802 29 1 0 -5.062786 -0.180226 0.711932 30 1 0 -4.850213 -1.308611 -0.635425 31 6 0 -3.428535 2.690777 -0.188531 32 1 0 -4.393735 2.380498 0.208190 33 1 0 -3.149246 3.636715 0.276249 34 1 0 -3.528387 2.847266 -1.263594 35 8 0 -2.397240 -3.068611 0.552004 36 1 0 -3.242475 -3.441602 0.302106 37 17 0 1.931188 3.046240 -1.036706 38 1 0 0.393572 -3.490632 0.351270 39 35 0 2.635144 -1.618844 0.661542 40 8 0 0.479055 2.631172 1.640073 41 6 0 1.113636 2.059230 2.787556 42 1 0 2.100077 1.666180 2.539932 43 1 0 1.203302 2.812710 3.567299 44 1 0 0.472250 1.254490 3.136592 45 1 0 0.997769 3.377342 1.322324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780181 0.2292182 0.1554188 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.1908949554 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2533.1441469271 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.05D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000338 0.001545 -0.007144 Ang= 0.84 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23587248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2333 576. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1344 476. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72695823 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056866 0.000024345 0.000025786 2 6 0.000003464 0.000035761 0.000059185 3 1 0.000046124 -0.000029603 -0.000073099 4 1 0.000023700 -0.000002718 0.000007542 5 6 -0.000043843 0.000115085 -0.000017570 6 1 0.000110706 -0.000060129 0.000033524 7 6 -0.000193054 -0.000227439 -0.000026175 8 1 -0.000247713 -0.000118139 0.000103271 9 6 -0.000019931 0.000019702 -0.000016967 10 1 0.000029504 0.000069985 0.000083940 11 6 0.000020734 -0.000072748 0.000055614 12 6 -0.000189080 -0.000107163 0.000013198 13 1 0.000015432 0.000152122 0.000221054 14 6 0.000000276 0.000078862 -0.000086005 15 1 -0.000053349 0.000051806 0.000051200 16 6 0.000072537 0.000002194 -0.000052766 17 1 0.000014599 0.000061190 0.000162201 18 6 -0.000051174 -0.000012206 -0.000000852 19 1 0.000030933 -0.000050981 0.000130818 20 1 0.000000730 -0.000006233 -0.000010511 21 6 0.000105321 -0.000025152 0.000011293 22 1 -0.000093689 0.000096284 -0.000184701 23 8 0.000111447 -0.000061775 0.000027638 24 1 -0.000025925 -0.000074475 -0.000231706 25 1 0.000081500 0.000095892 -0.000069272 26 8 -0.000038071 0.000146809 -0.000073703 27 6 0.000092587 -0.000500804 -0.000542734 28 1 0.000140866 0.000442027 -0.000345727 29 1 0.000157701 -0.000026326 -0.000068042 30 1 0.000188746 0.000325243 0.001041435 31 6 0.000070061 0.000064161 -0.000044081 32 1 -0.000006089 -0.000003423 -0.000017057 33 1 0.000020969 -0.000076994 -0.000102150 34 1 -0.000009093 0.000001720 0.000080433 35 8 -0.000152466 -0.000137055 0.000066417 36 1 0.000067625 0.000082253 -0.000011154 37 17 -0.000021786 -0.000236865 0.000031685 38 1 -0.000097790 0.000162220 -0.000211325 39 35 -0.000014339 -0.000042806 -0.000090344 40 8 -0.000015234 0.000076656 0.000027831 41 6 -0.000128909 -0.000033648 0.000035822 42 1 0.000057588 -0.000005835 -0.000064662 43 1 -0.000074907 -0.000041375 0.000029331 44 1 0.000056410 0.000038940 0.000094425 45 1 -0.000099985 -0.000189365 -0.000053039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041435 RMS 0.000152318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 38 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 17 18 19 20 21 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00008 0.00061 0.00140 0.00189 Eigenvalues --- 0.00216 0.00285 0.00296 0.00324 0.00359 Eigenvalues --- 0.00435 0.00472 0.00526 0.00612 0.00726 Eigenvalues --- 0.00781 0.00881 0.00966 0.01157 0.01294 Eigenvalues --- 0.01410 0.01621 0.01771 0.01897 0.02178 Eigenvalues --- 0.02403 0.02550 0.02663 0.02934 0.03156 Eigenvalues --- 0.03206 0.03389 0.04044 0.04128 0.04248 Eigenvalues --- 0.04608 0.04921 0.04967 0.05042 0.05166 Eigenvalues --- 0.05385 0.05570 0.05654 0.05759 0.05928 Eigenvalues --- 0.06139 0.06158 0.06341 0.06424 0.06516 Eigenvalues --- 0.06845 0.07113 0.07413 0.07961 0.08260 Eigenvalues --- 0.09094 0.09303 0.09598 0.09900 0.10094 Eigenvalues --- 0.10533 0.10809 0.11251 0.11347 0.11793 Eigenvalues --- 0.12770 0.13078 0.13441 0.13462 0.14099 Eigenvalues --- 0.14855 0.14943 0.15842 0.16234 0.17504 Eigenvalues --- 0.18168 0.18545 0.19163 0.19264 0.19626 Eigenvalues --- 0.20967 0.23667 0.24147 0.25424 0.27692 Eigenvalues --- 0.29763 0.30972 0.32388 0.34576 0.35863 Eigenvalues --- 0.38179 0.40627 0.44457 0.49082 0.49858 Eigenvalues --- 0.51515 0.53043 0.57168 0.58533 0.61198 Eigenvalues --- 0.63562 0.65942 0.67490 0.68483 0.72853 Eigenvalues --- 0.73211 0.73542 0.75716 0.76716 0.78902 Eigenvalues --- 0.81002 0.81051 0.81984 0.83572 0.84045 Eigenvalues --- 0.84217 0.84893 0.85430 0.86279 0.87411 Eigenvalues --- 0.87861 0.89076 0.91098 0.92025 0.93025 Eigenvalues --- 0.95590 0.98912 1.18790 1.20419 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54348 0.45161 -0.26766 -0.21581 -0.21127 Z43 Z45 X4 Z23 Z3 1 -0.19695 -0.16364 -0.14828 -0.13723 0.13047 RFO step: Lambda0=1.272905458D-09 Lambda=-3.60640637D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 TrRot= 0.001692 -0.000625 -0.002189 -0.882173 0.000678 0.882222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48734 0.00006 0.00000 0.00416 0.00579 -0.48155 Y1 2.50702 0.00002 0.00000 -0.00703 -0.00775 2.49927 Z1 0.14305 0.00003 0.00000 -0.00623 -0.00690 0.13615 X2 -2.90507 0.00000 0.00000 0.00969 0.01076 -2.89431 Y2 3.23234 0.00004 0.00000 -0.00319 -0.00339 3.22895 Z2 -1.07359 0.00006 0.00000 -0.01419 -0.01344 -1.08703 X3 -2.71980 0.00005 0.00000 0.01361 0.01382 -2.70598 Y3 2.95013 -0.00003 0.00000 -0.01747 -0.01659 2.93354 Z3 -3.10992 -0.00007 0.00000 -0.01218 -0.01167 -3.12159 X4 -3.14908 0.00002 0.00000 0.01883 0.01990 -3.12918 Y4 5.26162 0.00000 0.00000 -0.00059 -0.00093 5.26070 Z4 -0.82080 0.00001 0.00000 -0.02727 -0.02536 -0.84616 X5 -5.24113 -0.00004 0.00000 0.00215 0.00370 -5.23743 Y5 1.82973 0.00012 0.00000 0.01222 0.01140 1.84113 Z5 -0.10405 -0.00002 0.00000 -0.01119 -0.01016 -0.11421 X6 -5.12555 0.00011 0.00000 -0.00615 -0.00371 -5.12926 Y6 1.67641 -0.00006 0.00000 0.02838 0.02648 1.70289 Z6 1.95511 0.00003 0.00000 -0.00851 -0.00760 1.94751 X7 -5.25401 -0.00019 0.00000 0.01411 0.01612 -5.23789 Y7 -2.76118 -0.00023 0.00000 0.01384 0.01273 -2.74845 Z7 0.40444 -0.00003 0.00000 0.02164 0.02027 0.42471 X8 -4.86878 -0.00025 0.00000 0.03408 0.03690 -4.83188 Y8 -2.18375 -0.00012 0.00000 0.02566 0.02356 -2.16019 Z8 2.35556 0.00010 0.00000 0.01641 0.01517 2.37073 X9 -3.06296 -0.00002 0.00000 0.00412 0.00584 -3.05712 Y9 -4.46540 0.00002 0.00000 0.00856 0.00802 -4.45738 Z9 -0.46054 -0.00002 0.00000 0.00632 0.00311 -0.45743 X10 -3.28521 0.00003 0.00000 -0.01081 -0.00995 -3.29516 Y10 -4.86570 0.00007 0.00000 0.01229 0.01280 -4.85290 Z10 -2.48062 0.00008 0.00000 0.00766 0.00435 -2.47627 X11 -0.49353 0.00002 0.00000 0.00978 0.01160 -0.48193 Y11 -3.23815 -0.00007 0.00000 0.00086 0.00024 -3.23791 Z11 -0.04735 0.00006 0.00000 -0.00889 -0.01257 -0.05991 X12 1.79044 -0.00019 0.00000 0.00441 0.00605 1.79649 Y12 -4.88422 -0.00011 0.00000 -0.00185 -0.00203 -4.88625 Z12 -0.64930 0.00001 0.00000 -0.02067 -0.02618 -0.67548 X13 1.40255 0.00002 0.00000 -0.00242 -0.00143 1.40113 Y13 -6.06626 0.00015 0.00000 0.00498 0.00564 -6.06062 Z13 -2.29613 0.00022 0.00000 -0.02393 -0.02989 -2.32603 X14 3.79698 0.00000 0.00000 0.00633 0.00756 3.80454 Y14 -2.95373 0.00008 0.00000 -0.00265 -0.00237 -2.95609 Z14 -1.36849 -0.00009 0.00000 -0.01907 -0.02444 -1.39292 X15 5.33060 -0.00005 0.00000 0.00383 0.00462 5.33522 Y15 -3.71932 0.00005 0.00000 -0.00251 -0.00156 -3.72088 Z15 -2.48689 0.00005 0.00000 -0.02373 -0.03016 -2.51706 X16 2.22173 0.00007 0.00000 0.00596 0.00647 2.22820 Y16 -1.05395 0.00000 0.00000 0.00365 0.00463 -1.04933 Z16 -2.84338 -0.00005 0.00000 -0.01210 -0.01580 -2.85918 X17 2.02358 0.00001 0.00000 0.00405 0.00379 2.02737 Y17 -1.85748 0.00006 0.00000 0.00994 0.01190 -1.84557 Z17 -4.73728 0.00016 0.00000 -0.01493 -0.01896 -4.75624 X18 2.93713 -0.00005 0.00000 0.00576 0.00603 2.94316 Y18 1.70452 -0.00001 0.00000 0.00507 0.00622 1.71074 Z18 -3.11699 0.00000 0.00000 -0.00325 -0.00581 -3.12279 X19 2.01390 0.00003 0.00000 0.00389 0.00340 2.01729 Y19 2.43593 -0.00005 0.00000 0.01005 0.01204 2.44796 Z19 -4.80446 0.00013 0.00000 -0.00041 -0.00219 -4.80665 X20 4.96467 0.00000 0.00000 0.00548 0.00563 4.97030 Y20 1.93767 -0.00001 0.00000 0.00635 0.00773 1.94540 Z20 -3.36520 -0.00001 0.00000 -0.00446 -0.00777 -3.37297 X21 2.06109 0.00011 0.00000 0.00577 0.00693 2.06803 Y21 3.30827 -0.00003 0.00000 -0.00158 -0.00166 3.30661 Z21 -0.85342 0.00001 0.00000 0.00219 0.00085 -0.85258 X22 3.42601 -0.00009 0.00000 0.00497 0.00680 3.43281 Y22 3.19978 0.00010 0.00000 -0.00415 -0.00496 3.19482 Z22 0.66964 -0.00018 0.00000 0.00323 0.00123 0.67087 X23 -0.21379 0.00011 0.00000 0.00574 0.00676 -0.20703 Y23 -1.07408 -0.00006 0.00000 0.00067 0.00091 -1.07316 Z23 -1.66975 0.00003 0.00000 -0.01046 -0.01312 -1.68287 X24 -0.38217 -0.00003 0.00000 0.02151 0.02415 -0.35802 Y24 -2.59414 -0.00007 0.00000 0.00009 -0.00155 -2.59570 Z24 1.91970 -0.00023 0.00000 -0.00939 -0.01278 1.90692 X25 -0.47756 0.00008 0.00000 0.00346 0.00584 -0.47172 Y25 1.24654 0.00010 0.00000 -0.00955 -0.01110 1.23544 Z25 1.73813 -0.00007 0.00000 -0.00913 -0.01046 1.72766 X26 -5.30926 -0.00004 0.00000 -0.00207 -0.00086 -5.31012 Y26 -0.61488 0.00015 0.00000 0.00341 0.00315 -0.61174 Z26 -1.19019 -0.00007 0.00000 0.00720 0.00698 -1.18321 X27 -7.79363 0.00009 0.00000 0.01278 0.01483 -7.77880 Y27 -4.09880 -0.00050 0.00000 0.01505 0.01386 -4.08495 Z27 0.29761 -0.00054 0.00000 0.06574 0.06477 0.36237 X28 -7.86077 0.00014 0.00000 0.02989 0.03258 -7.82819 Y28 -5.70517 0.00044 0.00000 0.03898 0.03709 -5.66808 Z28 1.58670 -0.00035 0.00000 0.09102 0.08924 1.67594 X29 -9.28532 0.00016 0.00000 0.02162 0.02384 -9.26149 Y29 -2.79081 -0.00003 0.00000 0.02502 0.02347 -2.76734 Z29 0.84637 -0.00007 0.00000 0.06371 0.06406 0.91043 X30 -8.17827 0.00019 0.00000 -0.01374 -0.01248 -8.19075 Y30 -4.75946 0.00033 0.00000 -0.01406 -0.01428 -4.77374 Z30 -1.62140 0.00104 0.00000 0.08712 0.08596 -1.53544 X31 -7.63797 0.00007 0.00000 0.00945 0.01063 -7.62734 Y31 3.24586 0.00006 0.00000 0.01331 0.01275 3.25861 Z31 -0.80075 -0.00004 0.00000 -0.03526 -0.03246 -0.83320 X32 -9.28556 -0.00001 0.00000 0.00338 0.00489 -9.28067 Y32 2.20317 0.00000 0.00000 0.02791 0.02692 2.23009 Z32 -0.14430 -0.00002 0.00000 -0.02674 -0.02377 -0.16807 X33 -7.65590 0.00002 0.00000 0.01357 0.01501 -7.64089 Y33 5.11578 -0.00008 0.00000 0.02502 0.02402 5.13980 Z33 0.06436 -0.00010 0.00000 -0.06120 -0.05741 0.00696 X34 -7.77156 -0.00001 0.00000 0.01842 0.01870 -7.75285 Y34 3.46611 0.00000 0.00000 -0.01373 -0.01322 3.45288 Z34 -2.84623 0.00008 0.00000 -0.03835 -0.03539 -2.88162 X35 -2.97821 -0.00015 0.00000 0.00711 0.00954 -2.96867 Y35 -6.72313 -0.00014 0.00000 0.00752 0.00625 -6.71688 Z35 0.96465 0.00007 0.00000 0.00327 -0.00115 0.96350 X36 -4.30052 0.00007 0.00000 -0.01019 -0.00793 -4.30845 Y36 -7.82909 0.00008 0.00000 0.02001 0.01895 -7.81014 Z36 0.41745 -0.00001 0.00000 0.01927 0.01485 0.43231 X37 2.03384 -0.00002 0.00000 0.00379 0.00438 2.03822 Y37 6.56276 -0.00024 0.00000 0.00229 0.00271 6.56547 Z37 -1.82997 0.00003 0.00000 0.01368 0.01404 -1.81592 X38 2.33226 -0.00010 0.00000 0.00652 0.00889 2.34115 Y38 -6.09898 0.00016 0.00000 -0.00805 -0.00902 -6.10800 Z38 0.91008 -0.00021 0.00000 -0.02626 -0.03265 0.87742 X39 5.44044 -0.00001 0.00000 0.01422 0.01669 5.45713 Y39 -1.56251 -0.00004 0.00000 -0.01158 -0.01280 -1.57531 Z39 1.65728 -0.00009 0.00000 -0.01797 -0.02333 1.63395 X40 -0.71459 -0.00002 0.00000 -0.03105 -0.02828 -0.74287 Y40 5.11730 0.00008 0.00000 -0.01895 -0.02123 5.09607 Z40 3.07814 0.00003 0.00000 -0.00102 -0.00022 3.07792 X41 0.59027 -0.00013 0.00000 -0.07276 -0.06898 0.52129 Y41 4.40846 -0.00003 0.00000 -0.03446 -0.03786 4.37060 Z41 5.33715 0.00004 0.00000 0.02061 0.02049 5.35764 X42 2.60958 0.00006 0.00000 -0.06834 -0.06467 2.54491 Y42 4.18220 -0.00001 0.00000 -0.05613 -0.05927 4.12293 Z42 4.99549 -0.00006 0.00000 0.05057 0.04945 5.04494 X43 0.28641 -0.00007 0.00000 -0.08106 -0.07673 0.20968 Y43 5.83721 -0.00004 0.00000 -0.03205 -0.03622 5.80099 Z43 6.78410 0.00003 0.00000 0.01649 0.01725 6.80135 X44 -0.21625 0.00006 0.00000 -0.10218 -0.09804 -0.31429 Y44 2.62604 0.00004 0.00000 -0.02669 -0.03045 2.59559 Z44 5.96105 0.00009 0.00000 0.01018 0.00948 5.97053 X45 -0.10569 -0.00010 0.00000 -0.00785 -0.00540 -0.11109 Y45 6.73206 -0.00019 0.00000 -0.02327 -0.02521 6.70685 Z45 2.50243 -0.00005 0.00000 0.00874 0.01011 2.51254 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.098042 0.001800 NO RMS Displacement 0.025718 0.001200 NO Predicted change in Energy=-1.735698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254826 1.322556 0.072047 2 6 0 -1.531605 1.708685 -0.575234 3 1 0 -1.431942 1.552362 -1.651875 4 1 0 -1.655890 2.783841 -0.447769 5 6 0 -2.771529 0.974286 -0.060438 6 1 0 -2.714287 0.901132 1.030577 7 6 0 -2.771771 -1.454415 0.224747 8 1 0 -2.556921 -1.143122 1.254539 9 6 0 -1.617759 -2.358742 -0.242063 10 1 0 -1.743724 -2.568044 -1.310384 11 6 0 -0.255024 -1.713429 -0.031705 12 6 0 0.950661 -2.585691 -0.357451 13 1 0 0.741444 -3.207140 -1.230882 14 6 0 2.013278 -1.564298 -0.737104 15 1 0 2.823277 -1.969007 -1.331970 16 6 0 1.179112 -0.555280 -1.513012 17 1 0 1.072837 -0.976636 -2.516893 18 6 0 1.557453 0.905286 -1.652511 19 1 0 1.067505 1.295406 -2.543571 20 1 0 2.630171 1.029463 -1.784899 21 6 0 1.094354 1.749783 -0.451163 22 1 0 1.816563 1.690626 0.355009 23 8 0 -0.109554 -0.567894 -0.890539 24 1 0 -0.189458 -1.373583 1.009097 25 1 0 -0.249621 0.653768 0.914241 26 8 0 -2.809995 -0.323717 -0.626130 27 6 0 -4.116365 -2.161661 0.191760 28 1 0 -4.142499 -2.999417 0.886869 29 1 0 -4.900968 -1.464414 0.481779 30 1 0 -4.334357 -2.526156 -0.812517 31 6 0 -4.036214 1.724380 -0.440912 32 1 0 -4.911119 1.180114 -0.088940 33 1 0 -4.043382 2.719867 0.003681 34 1 0 -4.102634 1.827187 -1.524887 35 8 0 -1.570953 -3.554422 0.509862 36 1 0 -2.279933 -4.132950 0.228766 37 17 0 1.078580 3.474298 -0.960945 38 1 0 1.238883 -3.232217 0.464313 39 35 0 2.887790 -0.833617 0.864647 40 8 0 -0.393109 2.696724 1.628763 41 6 0 0.275857 2.312822 2.835142 42 1 0 1.346707 2.181758 2.669667 43 1 0 0.110960 3.069753 3.599122 44 1 0 -0.166317 1.373527 3.159471 45 1 0 -0.058785 3.549111 1.329581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482644 0.000000 3 H 2.100076 1.092486 0.000000 4 H 2.090106 1.089796 1.736827 0.000000 5 C 2.544138 1.530284 2.159013 2.160825 0.000000 6 H 2.673074 2.151629 3.043691 2.617309 1.094962 7 C 3.750986 3.490442 3.789137 4.433992 2.445388 8 H 3.574563 3.540077 4.120492 4.373871 2.501727 9 C 3.938047 4.081960 4.161590 5.146838 3.531749 10 H 4.389157 4.344635 4.146271 5.421669 3.894464 11 C 3.037757 3.692688 3.830858 4.728739 3.682042 12 C 4.112428 4.964951 4.947303 5.969434 5.159103 13 H 4.817502 5.455453 5.249162 6.500180 5.585270 14 C 3.759381 4.827506 4.734967 5.696738 5.458632 15 H 4.720209 5.750050 5.532564 6.590472 6.448381 16 C 2.845146 3.654169 3.358428 4.507960 4.478516 17 H 3.708313 4.214749 3.663059 5.086101 4.961796 18 C 2.536252 3.368717 3.058625 3.912282 4.612975 19 H 2.930999 3.286415 2.666155 3.744958 4.583367 20 H 3.443452 4.386914 4.097789 4.820382 5.670553 21 C 1.508827 2.629209 2.804078 2.938218 3.962210 22 H 2.122780 3.475041 3.820927 3.727935 4.662223 23 O 2.126377 2.702677 2.612246 3.717705 3.186455 24 H 2.855083 3.716429 4.145563 4.642958 3.650135 25 H 1.075451 2.230441 2.964844 2.893073 2.722636 26 O 3.118743 2.401568 2.543787 3.319742 1.416439 27 C 5.202459 4.716868 4.939543 5.560659 3.421455 28 H 5.870041 5.578596 5.874609 6.435103 4.308975 29 H 5.433389 4.747467 5.068289 5.426072 3.282646 30 H 5.677818 5.083857 5.075711 5.958464 3.906552 31 C 3.837119 2.508257 2.877196 2.605465 1.518825 32 H 4.661252 3.454994 3.832233 3.646535 2.149657 33 H 4.038603 2.768873 3.305080 2.430642 2.160735 34 H 4.196484 2.743369 2.687797 2.839353 2.154969 35 O 5.070383 5.373944 5.547222 6.410760 4.719726 36 H 5.821354 5.943998 6.048030 6.977759 5.138985 37 Cl 2.734052 3.174780 3.236347 2.866602 4.678067 38 H 4.809469 5.759234 5.873989 6.738291 5.835532 39 Br 3.892727 5.297887 5.539481 5.954281 6.012668 40 O 2.081063 2.670205 3.626475 2.431910 3.387782 41 C 2.982774 3.906733 4.860884 3.838099 4.411646 42 H 3.170293 4.363239 5.176171 4.369953 5.086386 43 H 3.953068 4.687832 5.679435 4.425023 5.108043 44 H 3.089112 3.990534 4.978236 4.149697 4.161049 45 H 2.564639 3.030625 3.842089 2.509055 3.990095 6 7 8 9 10 6 H 0.000000 7 C 2.490234 0.000000 8 H 2.062498 1.097057 0.000000 9 C 3.667255 1.538656 2.144661 0.000000 10 H 4.296192 2.157238 3.044753 1.095895 0.000000 11 C 3.743306 2.543004 2.697851 1.522408 2.140470 12 C 5.245607 3.933857 4.121000 2.581008 2.857989 13 H 5.825304 4.187311 4.617000 2.695066 2.567260 14 C 5.617197 4.882000 5.003074 3.749752 3.930804 15 H 6.669628 5.830328 6.026495 4.589400 4.606170 16 C 4.873349 4.408823 4.686452 3.562341 3.554609 17 H 5.518411 4.746143 5.237037 3.784757 3.452718 18 C 5.044476 5.275838 5.438289 4.767098 4.804044 19 H 5.218423 5.474043 5.788655 5.085311 4.934572 20 H 6.042069 6.276089 6.392513 5.648468 5.683148 21 C 4.173907 5.066622 4.960859 4.927399 5.237993 22 H 4.648472 5.564266 5.288349 5.343075 5.795295 23 O 3.554343 3.019467 3.304822 2.429473 2.616750 24 H 3.398463 2.700014 2.391283 2.139155 3.036852 25 H 2.479778 3.358731 2.944189 3.504862 4.190629 26 O 2.062545 1.415603 2.066975 2.389615 2.577235 27 C 3.471331 1.519611 2.144478 2.543634 2.837430 28 H 4.156287 2.168947 2.468819 2.838884 3.281483 29 H 3.267807 2.144679 2.488965 3.478970 3.794475 30 H 4.215201 2.160144 3.056924 2.780890 2.638372 31 C 2.142547 3.485206 3.644919 4.749774 4.943318 32 H 2.481375 3.408219 3.569960 4.836648 5.056975 33 H 2.475643 4.369268 4.323991 5.633499 5.914152 34 H 3.052127 3.949852 4.351686 5.034108 4.992847 35 O 4.629288 2.435833 2.709435 1.413234 2.077520 36 H 5.116008 2.723319 3.173011 1.951401 2.259521 37 Cl 4.997318 6.365790 6.280590 6.466174 6.678129 38 H 5.747415 4.393554 4.404191 3.069582 3.533641 39 Br 5.866868 5.729353 5.467420 4.883727 5.402769 40 O 2.994969 4.986105 4.423409 5.527884 6.179039 41 C 3.766999 5.504023 4.739883 5.905801 6.714682 42 H 4.562706 6.013422 5.319373 6.154866 6.924752 43 H 4.391168 6.337557 5.510261 6.871079 7.702457 44 H 3.353728 4.837173 3.959454 5.254232 6.164722 45 H 3.762032 5.797950 5.316330 6.308978 6.872265 11 12 13 14 15 11 C 0.000000 12 C 1.523361 0.000000 13 H 2.159200 1.092178 0.000000 14 C 2.380131 1.522017 2.135488 0.000000 15 H 3.351410 2.199245 2.424298 1.083399 0.000000 16 C 2.364810 2.347356 2.702502 1.521836 2.175932 17 H 2.912429 2.695770 2.595919 2.097004 2.335141 18 C 3.573479 3.772572 4.213750 2.672937 3.156995 19 H 4.136622 4.455972 4.701318 3.512224 3.899629 20 H 4.349884 4.234112 4.671513 2.864616 3.038628 21 C 3.740402 4.338867 5.030268 3.450988 4.194568 22 H 4.003575 4.420890 5.259186 3.438886 4.153587 23 O 1.439099 2.340885 2.793859 2.350059 3.280164 24 H 1.096842 2.153260 3.040725 2.817381 3.861566 25 H 2.549209 3.681300 4.526629 3.573160 4.622458 26 O 2.968588 4.396731 4.614387 4.981497 5.910917 27 C 3.893687 5.114311 5.168678 6.228335 7.107566 28 H 4.196427 5.259256 5.327374 6.526136 7.382887 29 H 4.680862 6.016904 6.148749 7.021571 7.950362 30 H 4.232156 5.304907 5.138338 6.420540 7.198053 31 C 5.126731 6.591859 6.911581 6.891987 7.841410 32 H 5.482251 6.972363 7.245929 7.476576 8.442924 33 H 5.831554 7.295192 7.716743 7.455600 8.421432 34 H 5.437798 6.809712 6.992565 7.037553 7.900414 35 O 2.326847 2.837112 2.915128 4.285117 5.021468 36 H 3.165783 3.629655 3.480864 5.095345 5.758585 37 Cl 5.436405 6.091309 6.695383 5.129446 5.728107 38 H 2.187353 1.084603 1.766850 2.196598 2.707884 39 Br 3.384494 2.883705 3.825135 1.965775 2.473540 40 O 4.714411 5.801265 6.657356 5.435470 6.393757 41 C 4.971051 5.885868 6.871631 5.550823 6.495248 42 H 5.003542 5.661172 6.679884 5.107185 5.951657 43 H 6.016284 6.952957 7.945176 6.625412 7.553902 44 H 4.440807 5.412189 6.409503 5.344600 6.346909 45 H 5.439296 6.442116 7.269338 5.891654 6.770508 16 17 18 19 20 16 C 0.000000 17 H 1.093899 0.000000 18 C 1.515208 2.126885 0.000000 19 H 2.121213 2.272204 1.089142 0.000000 20 H 2.165849 2.643016 1.087966 1.757337 0.000000 21 C 2.539295 3.420682 1.539764 2.141343 2.157880 22 H 2.989973 3.989391 2.171183 3.019777 2.382919 23 O 1.431185 2.051865 2.351547 2.754972 3.295075 24 H 2.983896 3.766107 3.915239 4.617890 4.640188 25 H 3.065066 4.022412 3.149126 3.755394 3.964808 26 O 4.093061 4.367800 4.651721 4.618782 5.724442 27 C 5.790404 5.972345 6.708182 6.804841 7.720505 28 H 6.328726 6.548051 7.361020 7.573478 8.321014 29 H 6.463210 6.701963 7.202907 7.238233 8.250776 30 H 5.896896 5.877385 6.869775 6.839664 7.879886 31 C 5.791880 6.140651 5.781695 5.536528 6.835927 32 H 6.490800 6.808396 6.660534 6.463935 7.731107 33 H 6.348338 6.796553 6.115966 5.885470 7.112861 34 H 5.794232 5.969171 5.736094 5.296305 6.784882 35 O 4.544197 4.774501 5.861039 6.309179 6.627772 36 H 5.272429 5.361160 6.606706 6.954009 7.403680 37 Cl 4.068462 4.715064 2.703222 2.693028 3.010574 38 H 3.328570 3.742032 4.658472 5.438392 5.015630 39 Br 2.941141 3.840484 3.336115 4.411589 3.249234 40 O 4.787291 5.729663 4.216717 4.637398 4.855211 41 C 5.286617 6.332456 4.874698 5.531040 5.341777 42 H 5.001426 6.078722 4.511654 5.295415 4.776842 43 H 6.357335 7.396222 5.861477 6.464980 6.284654 44 H 5.230924 6.267366 5.132817 5.835504 5.690827 45 H 5.143807 6.046348 4.300572 4.620501 4.824842 21 22 23 24 25 21 C 0.000000 22 H 1.083974 0.000000 23 O 2.648410 3.219042 0.000000 24 H 3.679123 3.720393 2.064978 0.000000 25 H 2.207226 2.378430 2.183874 2.030461 0.000000 26 O 4.424246 5.140549 2.724319 3.262422 3.143840 27 C 6.547086 7.075761 4.445897 4.087751 4.837388 28 H 7.195127 7.601960 5.033500 4.276074 5.338633 29 H 6.866245 7.422639 5.064055 4.741798 5.129205 30 H 6.919908 7.548389 4.657235 4.671926 5.456984 31 C 5.130641 5.906744 4.568955 5.147566 4.161842 32 H 6.043296 6.761613 5.172342 5.479155 4.797184 33 H 5.248264 5.960011 5.204230 5.711386 4.414806 34 H 5.307311 6.212048 4.699308 5.654993 4.708711 35 O 6.013486 6.245780 3.607791 2.629415 4.429255 36 H 6.815766 7.121183 4.321228 3.548677 5.244493 37 Cl 1.798354 2.336203 4.213780 5.384324 3.638108 38 H 5.067476 4.957826 3.279103 2.406547 4.185566 39 Br 3.409065 2.789096 3.483583 3.127600 3.472480 40 O 2.726781 2.741776 4.133403 4.122240 2.169055 41 C 3.433184 2.985291 4.725227 4.140114 2.591997 42 H 3.160675 2.412388 4.728250 4.213994 2.822151 43 H 4.371978 3.916036 5.782573 5.151865 3.629819 44 H 3.842855 3.449256 4.491649 3.488733 2.359248 45 H 2.781791 2.814372 4.677739 4.934846 2.931201 26 27 28 29 30 26 O 0.000000 27 C 2.398663 0.000000 28 H 3.350239 1.088896 0.000000 29 H 2.626941 1.088976 1.759434 0.000000 30 H 2.684987 1.090390 1.774458 1.767356 0.000000 31 C 2.394289 3.938022 4.908009 3.430388 4.277153 32 H 2.639091 3.446431 4.360213 2.705429 3.820033 33 H 3.343847 4.885695 5.787923 4.297934 5.317105 34 H 2.665533 4.342577 5.395763 3.936836 4.417325 35 O 3.641862 2.918920 2.657633 3.931656 3.231473 36 H 3.939805 2.694407 2.277531 3.748990 2.808329 37 Cl 5.445919 7.751143 8.519570 7.888430 8.082535 38 H 5.103122 5.468003 5.402965 6.389304 5.761061 39 Br 5.911612 7.160633 7.356368 7.823633 7.605062 40 O 4.477604 6.287409 6.859617 6.241108 6.983678 41 C 5.334250 6.804416 7.178964 6.826811 7.614145 42 H 5.866673 7.406110 7.755921 7.557437 8.158710 43 H 6.156327 7.539767 7.891961 7.442843 8.398666 44 H 4.919394 6.075174 6.332249 6.135214 6.953903 45 H 5.137388 7.097289 7.730196 7.021462 7.731621 31 32 33 34 35 31 C 0.000000 32 H 1.088838 0.000000 33 H 1.090279 1.769855 0.000000 34 H 1.090863 1.770394 1.771132 0.000000 35 O 5.903154 5.825041 6.762827 6.285803 0.000000 36 H 6.151529 5.937400 7.079655 6.474624 0.957268 37 Cl 5.430816 6.473034 5.266324 5.465892 7.654163 38 H 7.294788 7.589287 7.971312 7.621436 2.828617 39 Br 7.495976 8.110944 7.836431 7.852118 5.235364 40 O 4.301304 5.065868 3.995738 4.945925 6.458798 41 C 5.447270 6.061188 5.180607 6.198134 6.575879 42 H 6.233837 6.911844 6.037392 6.885877 6.788317 43 H 5.943984 6.511053 5.505286 6.749356 7.500136 44 H 5.297353 5.753497 5.177188 6.135438 5.768718 45 H 4.720617 5.582965 4.280499 5.240775 7.308815 36 37 38 39 40 36 H 0.000000 37 Cl 8.400312 0.000000 38 H 3.639900 6.858163 0.000000 39 Br 6.164033 5.016389 2.938102 0.000000 40 O 7.222502 3.078486 6.258729 4.879701 0.000000 41 C 7.407647 4.050144 6.107022 4.539287 1.431868 42 H 7.680238 3.863146 5.846908 3.837384 2.091801 43 H 8.303890 4.679119 7.128398 5.515834 2.067741 44 H 6.586174 4.789659 5.518274 4.411946 2.036014 45 H 8.072134 2.558458 6.958379 5.301582 0.963248 41 42 43 44 45 41 C 0.000000 42 H 1.091457 0.000000 43 H 1.088025 1.783112 0.000000 44 H 1.087650 1.783925 1.774079 0.000000 45 H 1.976641 2.375056 2.325814 2.844859 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118630 1.302917 0.070469 2 6 0 -1.054222 2.008550 -0.499385 3 1 0 -1.054611 1.856014 -1.581170 4 1 0 -0.899263 3.077772 -0.356531 5 6 0 -2.408729 1.594475 0.079944 6 1 0 -2.313124 1.485463 1.165263 7 6 0 -2.999719 -0.763514 0.345535 8 1 0 -2.659076 -0.538106 1.363714 9 6 0 -2.134629 -1.915959 -0.193864 10 1 0 -2.365946 -2.063866 -1.254807 11 6 0 -0.644718 -1.634602 -0.057011 12 6 0 0.285901 -2.771944 -0.458296 13 1 0 -0.118305 -3.302518 -1.323143 14 6 0 1.547838 -2.038833 -0.890270 15 1 0 2.198114 -2.619118 -1.533826 16 6 0 0.951474 -0.837290 -1.609038 17 1 0 0.689735 -1.196847 -2.608451 18 6 0 1.674268 0.485994 -1.758520 19 1 0 1.250108 1.005158 -2.616882 20 1 0 2.735343 0.342363 -1.951290 21 6 0 1.501671 1.392560 -0.525953 22 1 0 2.228435 1.137977 0.236938 23 8 0 -0.264273 -0.542677 -0.913729 24 1 0 -0.440698 -1.344661 0.980955 25 1 0 0.001943 0.635534 0.905681 26 8 0 -2.800160 0.359554 -0.492813 27 6 0 -4.478032 -1.113246 0.384224 28 1 0 -4.675071 -1.933224 1.073068 29 1 0 -5.047105 -0.249313 0.724291 30 1 0 -4.833620 -1.389949 -0.608721 31 6 0 -3.464755 2.643686 -0.221378 32 1 0 -4.427620 2.326517 0.175943 33 1 0 -3.199431 3.599677 0.230720 34 1 0 -3.561457 2.783539 -1.298909 35 8 0 -2.347412 -3.101913 0.544693 36 1 0 -3.192350 -3.479634 0.300214 37 17 0 1.889410 3.077573 -1.020390 38 1 0 0.447319 -3.487706 0.340448 39 35 0 2.661622 -1.583921 0.664339 40 8 0 0.411323 2.633804 1.643330 41 6 0 1.027035 2.069221 2.806254 42 1 0 2.020837 1.679623 2.578548 43 1 0 1.097456 2.826428 3.584378 44 1 0 0.382511 1.262521 3.148024 45 1 0 0.931230 3.382618 1.332172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778365 0.2292471 0.1555127 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2533.0236312858 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.9768793770 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.10D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000406 0.001942 -0.007791 Ang= -0.92 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23823372. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2489 1025. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 952 721. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72694795 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018721 0.000129288 0.000078068 2 6 -0.000079638 -0.000015261 -0.000035506 3 1 -0.000009312 -0.000011673 0.000033868 4 1 -0.000006049 -0.000023407 -0.000006078 5 6 -0.000048485 0.000026186 0.000126322 6 1 0.000057284 -0.000067175 -0.000356450 7 6 0.000065340 0.000340925 0.000409502 8 1 -0.000213775 -0.000107639 -0.000621227 9 6 -0.000105370 0.000130221 0.000104136 10 1 0.000027465 -0.000017551 -0.000035743 11 6 0.000118826 0.000058058 -0.000001893 12 6 -0.000196949 -0.000047217 0.000034117 13 1 0.000016986 0.000137868 0.000222980 14 6 0.000021114 0.000151054 -0.000169914 15 1 -0.000233228 0.000169527 0.000167223 16 6 0.000063216 -0.000048575 -0.000023616 17 1 0.000026325 0.000127868 0.000303106 18 6 -0.000004656 0.000021310 -0.000024150 19 1 0.000069744 -0.000040946 0.000212198 20 1 -0.000011305 -0.000000310 0.000011879 21 6 0.000138392 -0.000002909 0.000055052 22 1 -0.000259430 0.000046336 -0.000277982 23 8 0.000249725 -0.000188567 0.000027428 24 1 0.000013907 -0.000082076 -0.000192229 25 1 0.000002677 -0.000030944 0.000003132 26 8 -0.000106526 0.000086565 0.000182506 27 6 0.000389899 0.000537263 0.000408517 28 1 -0.000091090 -0.000401329 0.000302947 29 1 -0.000003891 0.000088833 0.000065714 30 1 0.000088992 -0.000142621 -0.000673101 31 6 0.000147178 -0.000181480 0.000051449 32 1 0.000048215 0.000055659 -0.000096718 33 1 0.000061912 -0.000106669 -0.000016693 34 1 -0.000107401 0.000029539 0.000014967 35 8 -0.000315830 -0.000419689 -0.000037216 36 1 0.000249333 0.000036464 0.000136686 37 17 0.000010521 -0.000293796 0.000080031 38 1 -0.000112466 0.000152926 -0.000205931 39 35 -0.000093492 -0.000100217 -0.000218668 40 8 0.000706728 0.000313313 0.000376201 41 6 0.000087572 -0.000310599 -0.000370566 42 1 -0.000709241 0.000037810 0.000074748 43 1 0.000006196 0.000033782 -0.000066796 44 1 0.000266336 0.000522496 -0.000370772 45 1 -0.000207026 -0.000592642 0.000318472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709241 RMS 0.000216327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 39 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 16 17 18 19 20 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00002 0.00056 0.00087 0.00174 Eigenvalues --- 0.00202 0.00269 0.00284 0.00319 0.00353 Eigenvalues --- 0.00416 0.00456 0.00526 0.00617 0.00725 Eigenvalues --- 0.00780 0.00880 0.00969 0.01153 0.01287 Eigenvalues --- 0.01410 0.01624 0.01763 0.01896 0.02179 Eigenvalues --- 0.02405 0.02551 0.02659 0.02931 0.03155 Eigenvalues --- 0.03206 0.03390 0.04046 0.04130 0.04249 Eigenvalues --- 0.04610 0.04921 0.04967 0.05045 0.05167 Eigenvalues --- 0.05386 0.05570 0.05657 0.05760 0.05928 Eigenvalues --- 0.06140 0.06158 0.06340 0.06425 0.06516 Eigenvalues --- 0.06844 0.07114 0.07411 0.07961 0.08259 Eigenvalues --- 0.09090 0.09304 0.09599 0.09900 0.10094 Eigenvalues --- 0.10532 0.10809 0.11250 0.11346 0.11793 Eigenvalues --- 0.12768 0.13076 0.13441 0.13461 0.14101 Eigenvalues --- 0.14854 0.14946 0.15842 0.16233 0.17502 Eigenvalues --- 0.18170 0.18546 0.19167 0.19267 0.19621 Eigenvalues --- 0.20967 0.23670 0.24148 0.25428 0.27694 Eigenvalues --- 0.29753 0.30980 0.32378 0.34582 0.35874 Eigenvalues --- 0.38180 0.40627 0.44459 0.49083 0.49858 Eigenvalues --- 0.51513 0.53045 0.57169 0.58533 0.61196 Eigenvalues --- 0.63564 0.65947 0.67489 0.68482 0.72853 Eigenvalues --- 0.73211 0.73542 0.75718 0.76722 0.78905 Eigenvalues --- 0.81000 0.81047 0.81984 0.83578 0.84045 Eigenvalues --- 0.84217 0.84892 0.85433 0.86272 0.87416 Eigenvalues --- 0.87859 0.89077 0.91098 0.92024 0.93023 Eigenvalues --- 0.95590 0.98912 1.18792 1.20417 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54346 0.45161 -0.26761 -0.21601 -0.21130 Z43 Z45 X4 Z23 Z3 1 -0.19690 -0.16359 -0.14823 -0.13718 0.13044 RFO step: Lambda0=3.700389635D-08 Lambda=-8.07721927D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 TrRot= 0.002530 -0.001756 -0.000456 -0.935849 0.000999 0.935594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48155 -0.00002 0.00000 -0.01242 -0.00917 -0.49072 Y1 2.49927 0.00013 0.00000 -0.00126 -0.00301 2.49626 Z1 0.13615 0.00008 0.00000 0.00574 0.00759 0.14374 X2 -2.89431 -0.00008 0.00000 -0.00230 0.00041 -2.89391 Y2 3.22895 -0.00002 0.00000 0.00146 0.00133 3.23028 Z2 -1.08703 -0.00004 0.00000 -0.01345 -0.00959 -1.09662 X3 -2.70598 -0.00001 0.00000 0.01331 0.01473 -2.69124 Y3 2.93354 -0.00001 0.00000 -0.00029 0.00116 2.93470 Z3 -3.12159 0.00003 0.00000 -0.01142 -0.00791 -3.12951 X4 -3.12918 -0.00001 0.00000 -0.00150 0.00187 -3.12731 Y4 5.26070 -0.00002 0.00000 0.00196 0.00169 5.26239 Z4 -0.84616 -0.00001 0.00000 -0.01615 -0.01052 -0.85668 X5 -5.23743 -0.00005 0.00000 -0.01259 -0.00967 -5.24710 Y5 1.84113 0.00003 0.00000 0.00687 0.00657 1.84770 Z5 -0.11421 0.00013 0.00000 -0.03116 -0.02702 -0.14123 X6 -5.12926 0.00006 0.00000 -0.03761 -0.03350 -5.16276 Y6 1.70289 -0.00007 0.00000 0.02722 0.02524 1.72813 Z6 1.94751 -0.00036 0.00000 -0.02941 -0.02541 1.92209 X7 -5.23789 0.00007 0.00000 0.01373 0.01582 -5.22207 Y7 -2.74845 0.00034 0.00000 0.01610 0.01532 -2.73312 Z7 0.42471 0.00041 0.00000 0.02233 0.02277 0.44748 X8 -4.83188 -0.00021 0.00000 0.03050 0.03390 -4.79798 Y8 -2.16019 -0.00011 0.00000 0.04166 0.03922 -2.12097 Z8 2.37073 -0.00062 0.00000 0.01015 0.01084 2.38157 X9 -3.05712 -0.00011 0.00000 0.00446 0.00560 -3.05153 Y9 -4.45738 0.00013 0.00000 0.00385 0.00323 -4.45415 Z9 -0.45743 0.00010 0.00000 0.02200 0.01977 -0.43766 X10 -3.29516 0.00003 0.00000 -0.00755 -0.00772 -3.30288 Y10 -4.85290 -0.00002 0.00000 -0.00830 -0.00724 -4.86014 Z10 -2.47627 -0.00004 0.00000 0.02512 0.02272 -2.45355 X11 -0.48193 0.00012 0.00000 0.01084 0.01251 -0.46942 Y11 -3.23791 0.00006 0.00000 -0.00186 -0.00345 -3.24136 Z11 -0.05991 0.00000 0.00000 0.00159 -0.00119 -0.06111 X12 1.79649 -0.00020 0.00000 0.00087 0.00174 1.79822 Y12 -4.88625 -0.00005 0.00000 -0.00208 -0.00372 -4.88997 Z12 -0.67548 0.00003 0.00000 -0.02828 -0.03373 -0.70921 X13 1.40113 0.00002 0.00000 -0.01628 -0.01669 1.38443 Y13 -6.06062 0.00014 0.00000 0.01301 0.01280 -6.04782 Z13 -2.32603 0.00022 0.00000 -0.03382 -0.03996 -2.36599 X14 3.80454 0.00002 0.00000 -0.00018 0.00075 3.80529 Y14 -2.95609 0.00015 0.00000 -0.00155 -0.00313 -2.95923 Z14 -1.39292 -0.00017 0.00000 -0.02986 -0.03495 -1.42787 X15 5.33522 -0.00023 0.00000 -0.01103 -0.01097 5.32425 Y15 -3.72088 0.00017 0.00000 0.00363 0.00257 -3.71831 Z15 -2.51706 0.00017 0.00000 -0.04661 -0.05321 -2.57027 X16 2.22820 0.00006 0.00000 -0.00559 -0.00502 2.22318 Y16 -1.04933 -0.00005 0.00000 0.01117 0.01115 -1.03818 Z16 -2.85918 -0.00002 0.00000 -0.00532 -0.00792 -2.86710 X17 2.02737 0.00003 0.00000 -0.01791 -0.01867 2.00870 Y17 -1.84557 0.00013 0.00000 0.02736 0.02892 -1.81665 Z17 -4.75624 0.00030 0.00000 -0.00972 -0.01283 -4.76907 X18 2.94316 0.00000 0.00000 -0.00202 -0.00090 2.94226 Y18 1.71074 0.00002 0.00000 0.01183 0.01183 1.72257 Z18 -3.12279 -0.00002 0.00000 0.01346 0.01265 -3.11015 X19 2.01729 0.00007 0.00000 0.00255 0.00287 2.02017 Y19 2.44796 -0.00004 0.00000 0.02582 0.02740 2.47537 Z19 -4.80665 0.00021 0.00000 0.01764 0.01798 -4.78868 X20 4.97030 -0.00001 0.00000 -0.00139 -0.00035 4.96995 Y20 1.94540 0.00000 0.00000 0.01115 0.01082 1.95622 Z20 -3.37297 0.00001 0.00000 0.01971 0.01789 -3.35508 X21 2.06803 0.00014 0.00000 -0.00459 -0.00170 2.06633 Y21 3.30661 0.00000 0.00000 -0.00416 -0.00578 3.30083 Z21 -0.85258 0.00006 0.00000 0.02257 0.02355 -0.82903 X22 3.43281 -0.00026 0.00000 -0.01233 -0.00858 3.42423 Y22 3.19482 0.00005 0.00000 -0.02218 -0.02538 3.16944 Z22 0.67087 -0.00028 0.00000 0.02736 0.02743 0.69830 X23 -0.20703 0.00025 0.00000 0.00071 0.00197 -0.20505 Y23 -1.07316 -0.00019 0.00000 0.00382 0.00346 -1.06970 Z23 -1.68287 0.00003 0.00000 0.00786 0.00667 -1.67620 X24 -0.35802 0.00001 0.00000 0.03043 0.03343 -0.32460 Y24 -2.59570 -0.00008 0.00000 -0.01178 -0.01499 -2.61069 Z24 1.90692 -0.00019 0.00000 0.00342 0.00106 1.90798 X25 -0.47172 0.00000 0.00000 -0.02569 -0.02182 -0.49354 Y25 1.23544 -0.00003 0.00000 -0.00174 -0.00477 1.23068 Z25 1.72766 0.00000 0.00000 0.00545 0.00628 1.73395 X26 -5.31012 -0.00011 0.00000 -0.00012 0.00155 -5.30857 Y26 -0.61174 0.00009 0.00000 -0.00422 -0.00367 -0.61540 Z26 -1.18321 0.00018 0.00000 -0.00402 -0.00182 -1.18504 X27 -7.77880 0.00039 0.00000 0.01213 0.01388 -7.76493 Y27 -4.08495 0.00054 0.00000 0.01626 0.01615 -4.06880 Z27 0.36237 0.00041 0.00000 0.06075 0.06162 0.42400 X28 -7.82819 -0.00009 0.00000 0.02057 0.02269 -7.80550 Y28 -5.66808 -0.00040 0.00000 0.02343 0.02227 -5.64581 Z28 1.67594 0.00030 0.00000 0.07361 0.07324 1.74918 X29 -9.26149 0.00000 0.00000 0.01848 0.02089 -9.24060 Y29 -2.76734 0.00009 0.00000 0.02239 0.02221 -2.74513 Z29 0.91043 0.00007 0.00000 0.06392 0.06673 0.97716 X30 -8.19075 0.00009 0.00000 -0.00282 -0.00238 -8.19313 Y30 -4.77374 -0.00014 0.00000 0.00217 0.00369 -4.77005 Z30 -1.53544 -0.00067 0.00000 0.06515 0.06571 -1.46972 X31 -7.62734 0.00015 0.00000 -0.00420 -0.00137 -7.62871 Y31 3.25861 -0.00018 0.00000 -0.00300 -0.00208 3.25653 Z31 -0.83320 0.00005 0.00000 -0.07463 -0.06794 -0.90114 X32 -9.28067 0.00005 0.00000 -0.01209 -0.00914 -9.28981 Y32 2.23009 0.00006 0.00000 -0.00126 -0.00044 2.22965 Z32 -0.16807 -0.00010 0.00000 -0.09284 -0.08600 -0.25407 X33 -7.64089 0.00006 0.00000 -0.01866 -0.01486 -7.65575 Y33 5.13980 -0.00011 0.00000 0.00118 0.00145 5.14125 Z33 0.00696 -0.00002 0.00000 -0.08592 -0.07770 -0.07075 X34 -7.75285 -0.00011 0.00000 0.02195 0.02361 -7.72925 Y34 3.45288 0.00003 0.00000 -0.01356 -0.01096 3.44192 Z34 -2.88162 0.00001 0.00000 -0.07706 -0.07016 -2.95178 X35 -2.96867 -0.00032 0.00000 0.00719 0.00859 -2.96008 Y35 -6.71688 -0.00042 0.00000 0.01135 0.00955 -6.70734 Z35 0.96350 -0.00004 0.00000 0.03533 0.03124 0.99474 X36 -4.30845 0.00025 0.00000 0.01143 0.01224 -4.29621 Y36 -7.81014 0.00004 0.00000 0.00325 0.00221 -7.80793 Z36 0.43231 0.00014 0.00000 0.04151 0.03732 0.46963 X37 2.03822 0.00001 0.00000 0.01365 0.01681 2.05503 Y37 6.56547 -0.00029 0.00000 0.00310 0.00224 6.56772 Z37 -1.81592 0.00008 0.00000 0.04699 0.05060 -1.76532 X38 2.34115 -0.00011 0.00000 0.00967 0.01113 2.35228 Y38 -6.10800 0.00015 0.00000 -0.01576 -0.01878 -6.12679 Z38 0.87742 -0.00021 0.00000 -0.04332 -0.05010 0.82733 X39 5.45713 -0.00009 0.00000 0.02613 0.02919 5.48633 Y39 -1.57531 -0.00010 0.00000 -0.02572 -0.03016 -1.60547 Z39 1.63395 -0.00022 0.00000 -0.03462 -0.03961 1.59433 X40 -0.74287 0.00071 0.00000 -0.01444 -0.00878 -0.75165 Y40 5.09607 0.00031 0.00000 -0.00518 -0.00923 5.08684 Z40 3.07792 0.00038 0.00000 0.00700 0.01108 3.08900 X41 0.52129 0.00009 0.00000 -0.02944 -0.02262 0.49867 Y41 4.37060 -0.00031 0.00000 -0.02214 -0.02834 4.34226 Z41 5.35764 -0.00037 0.00000 0.00673 0.00948 5.36712 X42 2.54491 -0.00071 0.00000 -0.03097 -0.02439 2.52052 Y42 4.12293 0.00004 0.00000 -0.03117 -0.03764 4.08529 Z42 5.04494 0.00007 0.00000 0.01672 0.01806 5.06300 X43 0.20968 0.00001 0.00000 -0.02875 -0.02070 0.18898 Y43 5.80099 0.00003 0.00000 -0.02798 -0.03526 5.76573 Z43 6.80135 -0.00007 0.00000 0.01255 0.01662 6.81798 X44 -0.31429 0.00027 0.00000 -0.04006 -0.03334 -0.34763 Y44 2.59559 0.00052 0.00000 -0.02052 -0.02698 2.56861 Z44 5.97053 -0.00037 0.00000 -0.00924 -0.00742 5.96312 X45 -0.11109 -0.00021 0.00000 -0.00956 -0.00381 -0.11490 Y45 6.70685 -0.00059 0.00000 -0.00371 -0.00747 6.69938 Z45 2.51254 0.00032 0.00000 0.02109 0.02610 2.53864 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.085995 0.001800 NO RMS Displacement 0.025607 0.001200 NO Predicted change in Energy=-2.983210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259679 1.320966 0.076063 2 6 0 -1.531389 1.709388 -0.580307 3 1 0 -1.424144 1.552975 -1.656063 4 1 0 -1.654902 2.784737 -0.453336 5 6 0 -2.776647 0.977762 -0.074735 6 1 0 -2.732016 0.914490 1.017129 7 6 0 -2.763398 -1.446307 0.236796 8 1 0 -2.538980 -1.122370 1.260274 9 6 0 -1.614798 -2.357035 -0.231599 10 1 0 -1.747809 -2.571874 -1.298364 11 6 0 -0.248405 -1.715252 -0.032337 12 6 0 0.951579 -2.587662 -0.375299 13 1 0 0.732609 -3.200368 -1.252029 14 6 0 2.013673 -1.565957 -0.755598 15 1 0 2.817472 -1.967646 -1.360128 16 6 0 1.176454 -0.549381 -1.517204 17 1 0 1.062960 -0.961332 -2.523681 18 6 0 1.556978 0.911545 -1.645819 19 1 0 1.069026 1.309907 -2.534059 20 1 0 2.629987 1.035189 -1.775433 21 6 0 1.093453 1.746726 -0.438703 22 1 0 1.812025 1.677197 0.369522 23 8 0 -0.108510 -0.566063 -0.887009 24 1 0 -0.171769 -1.381516 1.009657 25 1 0 -0.261169 0.651246 0.917565 26 8 0 -2.809176 -0.325657 -0.627096 27 6 0 -4.109022 -2.153114 0.224369 28 1 0 -4.130491 -2.987634 0.925627 29 1 0 -4.889915 -1.452659 0.517093 30 1 0 -4.335617 -2.524203 -0.777743 31 6 0 -4.036941 1.723281 -0.476864 32 1 0 -4.915958 1.179882 -0.134447 33 1 0 -4.051247 2.720632 -0.037438 34 1 0 -4.090141 1.821386 -1.562016 35 8 0 -1.566406 -3.549369 0.526394 36 1 0 -2.273455 -4.131780 0.248515 37 17 0 1.087474 3.475485 -0.934169 38 1 0 1.244771 -3.242156 0.437803 39 35 0 2.903239 -0.849579 0.843686 40 8 0 -0.397756 2.691841 1.634628 41 6 0 0.263887 2.297824 2.840159 42 1 0 1.333801 2.161841 2.679224 43 1 0 0.100006 3.051093 3.607918 44 1 0 -0.183960 1.359251 3.155545 45 1 0 -0.060801 3.545158 1.343393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482883 0.000000 3 H 2.100017 1.092345 0.000000 4 H 2.090344 1.089840 1.736962 0.000000 5 C 2.544732 1.530211 2.158873 2.160280 0.000000 6 H 2.676430 2.150620 3.043706 2.611563 1.094606 7 C 3.735270 3.484812 3.791070 4.427954 2.444041 8 H 3.545061 3.524461 4.111612 4.357010 2.499857 9 C 3.931755 4.082199 4.165769 5.146707 3.534879 10 H 4.388370 4.346453 4.152962 5.423651 3.893031 11 C 3.038174 3.697902 3.834079 4.733432 3.694067 12 C 4.116825 4.967071 4.942600 5.971809 5.167423 13 H 4.815696 5.448174 5.235370 6.493042 5.581906 14 C 3.767508 4.829708 4.728337 5.698977 5.466375 15 H 4.727205 5.748156 5.520296 6.588592 6.451499 16 C 2.845905 3.648593 3.346983 4.501637 4.476594 17 H 3.703637 4.200011 3.641454 5.070121 4.949748 18 C 2.536286 3.363017 3.049366 3.904746 4.610097 19 H 2.928876 3.277025 2.654403 3.731530 4.576876 20 H 3.443817 4.381771 4.088805 4.813432 5.668100 21 C 1.509047 2.628924 2.803177 2.937879 3.962506 22 H 2.122492 3.475864 3.819845 3.731396 4.662884 23 O 2.123968 2.701172 2.610108 3.715812 3.187812 24 H 2.860548 3.732324 4.157613 4.658078 3.677973 25 H 1.075478 2.230862 2.964657 2.893725 2.723767 26 O 3.115403 2.403401 2.550754 3.322212 1.416002 27 C 5.187357 4.712814 4.947696 5.555570 3.415710 28 H 5.853971 5.575408 5.882735 6.430423 4.307898 29 H 5.415403 4.741574 5.076220 5.418723 3.274616 30 H 5.668120 5.081926 5.086404 5.956200 3.897226 31 C 3.838659 2.507725 2.871624 2.607940 1.518502 32 H 4.663170 3.454630 3.827176 3.648525 2.149667 33 H 4.043258 2.768935 3.299248 2.433013 2.159535 34 H 4.195970 2.742901 2.681124 2.843872 2.156148 35 O 5.062657 5.374062 5.551331 6.410039 4.724506 36 H 5.815279 5.946162 6.055178 6.979499 5.144425 37 Cl 2.734474 3.178485 3.244288 2.868617 4.680671 38 H 4.818330 5.767270 5.873727 6.747271 5.851684 39 Br 3.912104 5.314320 5.545021 5.972199 6.036868 40 O 2.080261 2.675121 3.630308 2.438983 3.393981 41 C 2.978019 3.907539 4.860068 3.842648 4.414071 42 H 3.165863 4.363321 5.174136 4.374159 5.087446 43 H 3.949267 4.690719 5.681275 4.432203 5.112315 44 H 3.080650 3.986822 4.972641 4.149662 4.159600 45 H 2.567626 3.038635 3.850225 2.519450 3.997302 6 7 8 9 10 6 H 0.000000 7 C 2.486617 0.000000 8 H 2.060383 1.096725 0.000000 9 C 3.675646 1.538864 2.145739 0.000000 10 H 4.299407 2.157554 3.045266 1.096282 0.000000 11 C 3.766330 2.543610 2.696124 1.522701 2.141223 12 C 5.269990 3.934261 4.123856 2.580723 2.852892 13 H 5.838215 4.185140 4.618770 2.694960 2.559224 14 C 5.640633 4.880530 4.998716 3.750491 3.931312 15 H 6.689908 5.828214 6.022672 4.590231 4.605508 16 C 4.882816 4.404932 4.674094 3.565316 3.562258 17 H 5.518866 4.743042 5.226684 3.791044 3.463477 18 C 5.048442 5.269663 5.418400 4.769045 4.814203 19 H 5.216819 5.473740 5.773270 5.094183 4.952750 20 H 6.046820 6.268611 6.370934 5.648788 5.692416 21 C 4.176874 5.052431 4.930802 4.921216 5.240429 22 H 4.652894 5.541515 5.249977 5.327240 5.788685 23 O 3.563784 3.014332 3.290515 2.430236 2.622936 24 H 3.438977 2.705190 2.394505 2.138851 3.037732 25 H 2.486824 3.335315 2.907162 3.493229 4.184369 26 O 2.060920 1.415719 2.066379 2.389446 2.573439 27 C 3.454679 1.520012 2.144893 2.543746 2.840669 28 H 4.146164 2.172354 2.474693 2.839989 3.285752 29 H 3.241907 2.144919 2.487629 3.479199 3.797546 30 H 4.197346 2.159403 3.057213 2.780122 2.640089 31 C 2.142192 3.489629 3.655033 4.751412 4.935924 32 H 2.483176 3.415875 3.591049 4.839099 5.046538 33 H 2.472779 4.370027 4.328934 5.635307 5.908162 34 H 3.052696 3.959014 4.363155 5.035527 4.985657 35 O 4.639558 2.437115 2.715659 1.413703 2.078014 36 H 5.125025 2.729825 3.186017 1.952961 2.258859 37 Cl 4.995475 6.358020 6.253561 6.466388 6.688948 38 H 5.781708 4.396692 4.414377 3.067356 3.524072 39 Br 5.907462 5.730198 5.464953 4.882757 5.402492 40 O 2.998174 4.967339 4.390123 5.518618 6.175094 41 C 3.769945 5.473616 4.695725 5.884970 6.699870 42 H 4.566104 5.980904 5.272370 6.130853 6.908370 43 H 4.392904 6.307943 5.467492 6.850569 7.687898 44 H 3.356073 4.800391 3.911089 5.227889 6.143018 45 H 3.763276 5.783019 5.285271 6.303284 6.873351 11 12 13 14 15 11 C 0.000000 12 C 1.522722 0.000000 13 H 2.157685 1.091793 0.000000 14 C 2.379579 1.522023 2.135151 0.000000 15 H 3.350573 2.199060 2.424447 1.083007 0.000000 16 C 2.365229 2.347148 2.700934 1.521317 2.174647 17 H 2.914596 2.696832 2.596058 2.096556 2.333418 18 C 3.572505 3.771628 4.212182 2.671905 3.155979 19 H 4.140752 4.457026 4.700996 3.510823 3.895835 20 H 4.346085 4.231132 4.670539 2.861095 3.037210 21 C 3.735105 4.337173 5.026475 3.452694 4.197359 22 H 3.989433 4.414085 5.252162 3.438692 4.157824 23 O 1.438982 2.339337 2.789316 2.349621 3.278665 24 H 1.096816 2.152859 3.039958 2.815369 3.859403 25 H 2.550058 3.692260 4.530967 3.590316 4.639452 26 O 2.973593 4.395832 4.604209 4.981438 5.906998 27 C 3.893839 5.114501 5.168934 6.228362 7.107837 28 H 4.196098 5.261162 5.332653 6.526748 7.385069 29 H 4.681286 6.017279 6.147931 7.020834 7.949401 30 H 4.232651 5.302870 5.135082 6.421232 7.198307 31 C 5.135574 6.593928 6.898682 6.892512 7.834927 32 H 5.493476 6.977133 7.234770 7.479656 8.438908 33 H 5.842833 7.302082 7.708356 7.461492 8.420734 34 H 5.441201 6.801981 6.969435 7.027158 7.881158 35 O 2.326648 2.842214 2.927467 4.288869 5.027843 36 H 3.165329 3.629641 3.486486 5.096191 5.760968 37 Cl 5.435222 6.090366 6.692831 5.128925 5.727304 38 H 2.186788 1.084186 1.766235 2.196602 2.707457 39 Br 3.383736 2.883718 3.824900 1.965256 2.472696 40 O 4.714186 5.808069 6.657976 5.445825 6.404457 41 C 4.961699 5.888978 6.869921 5.560577 6.508259 42 H 4.988766 5.659857 6.676036 5.114362 5.964084 43 H 6.007570 6.956058 7.943553 6.634722 7.566627 44 H 4.429370 5.416127 6.407568 5.355695 6.361457 45 H 5.440565 6.449054 7.271027 5.901923 6.781186 16 17 18 19 20 16 C 0.000000 17 H 1.093426 0.000000 18 C 1.515139 2.126585 0.000000 19 H 2.121907 2.271271 1.088927 0.000000 20 H 2.165711 2.646043 1.087858 1.757152 0.000000 21 C 2.538141 3.417841 1.539322 2.140542 2.157329 22 H 2.986861 3.986673 2.170915 3.019558 2.383709 23 O 1.431278 2.051164 2.352226 2.760187 3.294339 24 H 2.982479 3.766376 3.911297 4.619660 4.631094 25 H 3.071867 4.024413 3.153467 3.757255 3.969689 26 O 4.089937 4.358274 4.650996 4.620825 5.723204 27 C 5.791484 5.976748 6.707704 6.812754 7.718726 28 H 6.330574 6.555575 7.359568 7.581112 8.317625 29 H 6.461819 6.702569 7.199311 7.242256 8.245846 30 H 5.901665 5.885194 6.876089 6.855306 7.885702 31 C 5.781591 6.116012 5.772115 5.520311 6.826982 32 H 6.482272 6.785329 6.652455 6.449425 7.723668 33 H 6.341258 6.774465 6.108345 5.868599 7.106351 34 H 5.775774 5.934877 5.720559 5.274797 6.769326 35 O 4.549670 4.786905 5.862916 6.318579 6.627691 36 H 5.277615 5.372940 6.610283 6.966122 7.405247 37 Cl 4.067849 4.713013 2.701975 2.692529 3.007011 38 H 3.328326 3.742406 4.657486 5.439129 5.011279 39 Br 2.940358 3.839046 3.333407 4.408727 3.238333 40 O 4.787244 5.724587 4.213285 4.630242 4.851828 41 C 5.284503 6.327037 4.870098 5.523264 5.338198 42 H 4.998549 6.074354 4.507664 5.289065 4.774244 43 H 6.355236 7.390760 5.856806 6.457136 6.280536 44 H 5.227637 6.260473 5.126831 5.826148 5.686638 45 H 5.145781 6.043637 4.299827 4.616003 4.823625 21 22 23 24 25 21 C 0.000000 22 H 1.083701 0.000000 23 O 2.644747 3.209290 0.000000 24 H 3.672116 3.701478 2.065504 0.000000 25 H 2.207836 2.377195 2.182117 2.036810 0.000000 26 O 4.422756 5.134215 2.723774 3.278675 3.135707 27 C 6.535607 7.053449 4.444996 4.088276 4.811542 28 H 7.180888 7.575183 5.032493 4.272956 5.311607 29 H 6.852029 7.398227 5.061560 4.744320 5.100204 30 H 6.915966 7.534022 4.659902 4.673132 5.436790 31 C 5.130590 5.910067 4.565292 5.175816 4.165351 32 H 6.043749 6.765135 5.169742 5.511539 4.801380 33 H 5.251423 5.969282 5.202818 5.742332 4.422565 34 H 5.304437 6.211859 4.691368 5.676771 4.709414 35 O 6.004572 6.225383 3.608779 2.622621 4.416087 36 H 6.809197 7.102816 4.323279 3.544061 5.232042 37 Cl 1.798369 2.336327 4.215059 5.380950 3.636494 38 H 5.067554 4.952421 3.278409 2.407402 4.201976 39 Br 3.414769 2.792880 3.485156 3.125088 3.503057 40 O 2.723169 2.741008 4.129922 4.127214 2.167224 41 C 3.426781 2.980931 4.715115 4.132563 2.585202 42 H 3.154609 2.407965 4.715902 4.196376 2.815895 43 H 4.366171 3.912263 5.773358 5.145177 3.623218 44 H 3.834128 3.441942 4.478255 3.480918 2.348570 45 H 2.782539 2.818719 4.677511 4.939212 2.931928 26 27 28 29 30 26 O 0.000000 27 C 2.398790 0.000000 28 H 3.353050 1.090251 0.000000 29 H 2.628455 1.089090 1.760616 0.000000 30 H 2.680732 1.092374 1.777165 1.769760 0.000000 31 C 2.393351 3.939970 4.916142 3.435420 4.268590 32 H 2.635884 3.448008 4.371373 2.712095 3.804060 33 H 3.342202 4.881115 5.789479 4.292695 5.304452 34 H 2.669222 4.357543 5.414487 3.960014 4.422611 35 O 3.642435 2.916444 2.655083 3.929629 3.228044 36 H 3.942113 2.699075 2.283885 3.754421 2.808918 37 Cl 5.452235 7.747704 8.512222 7.881748 8.088922 38 H 5.106315 5.467601 5.403351 6.390849 5.756191 39 Br 5.921940 7.159229 7.351962 7.823273 7.604895 40 O 4.476118 6.263858 6.833185 6.213313 6.966592 41 C 5.324305 6.765763 7.135269 6.784131 7.582651 42 H 5.855224 7.366781 7.710426 7.514922 8.127234 43 H 6.148262 7.499873 7.845891 7.398398 8.366164 44 H 4.902963 6.027820 6.280370 6.083936 6.912903 45 H 5.140000 7.078885 7.708065 6.998663 7.720778 31 32 33 34 35 31 C 0.000000 32 H 1.088670 0.000000 33 H 1.089958 1.769476 0.000000 34 H 1.090876 1.769591 1.770450 0.000000 35 O 5.908546 5.832841 6.767958 6.290923 0.000000 36 H 6.157743 5.945018 7.085045 6.482172 0.957255 37 Cl 5.434978 6.476924 5.270710 5.471557 7.650157 38 H 7.306755 7.605030 7.989274 7.622337 2.829301 39 Br 7.518614 8.137278 7.866871 7.863130 5.231373 40 O 4.317427 5.082302 4.018038 4.960840 6.445667 41 C 5.461673 6.076913 5.203818 6.209968 6.549286 42 H 6.244845 6.923906 6.057330 6.893705 6.757499 43 H 5.963460 6.531969 5.534504 6.767402 7.472537 44 H 5.307766 5.766110 5.196577 6.142247 5.737433 45 H 4.737326 5.599204 4.302348 5.258172 7.298400 36 37 38 39 40 36 H 0.000000 37 Cl 8.400302 0.000000 38 H 3.633893 6.858116 0.000000 39 Br 6.158346 5.016368 2.939333 0.000000 40 O 7.211196 3.068995 6.272368 4.905488 0.000000 41 C 7.382041 4.038655 6.117583 4.567081 1.430499 42 H 7.650510 3.852655 5.851074 3.860179 2.090543 43 H 8.277232 4.667522 7.138984 5.542051 2.066568 44 H 6.555016 4.777107 5.531757 4.444594 2.033394 45 H 8.064116 2.551603 6.970813 5.324373 0.962552 41 42 43 44 45 41 C 0.000000 42 H 1.090461 0.000000 43 H 1.087991 1.781991 0.000000 44 H 1.086717 1.781749 1.774150 0.000000 45 H 1.975240 2.375484 2.323367 2.842051 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088682 1.307559 0.074364 2 6 0 -1.089308 1.993696 -0.509157 3 1 0 -1.076612 1.837849 -1.590253 4 1 0 -0.952110 3.065597 -0.367890 5 6 0 -2.443279 1.561650 0.057978 6 1 0 -2.358868 1.468260 1.145321 7 6 0 -2.979509 -0.804795 0.350784 8 1 0 -2.633748 -0.562081 1.362883 9 6 0 -2.100316 -1.948092 -0.185865 10 1 0 -2.334095 -2.105104 -1.245359 11 6 0 -0.613619 -1.645433 -0.056452 12 6 0 0.330818 -2.765877 -0.470369 13 1 0 -0.069459 -3.293552 -1.338326 14 6 0 1.580936 -2.011654 -0.900376 15 1 0 2.236981 -2.577146 -1.550550 16 6 0 0.965921 -0.813573 -1.608023 17 1 0 0.708233 -1.167983 -2.609807 18 6 0 1.669402 0.521183 -1.746537 19 1 0 1.242993 1.039430 -2.604066 20 1 0 2.733607 0.394636 -1.933325 21 6 0 1.475647 1.417287 -0.510023 22 1 0 2.198571 1.166794 0.257469 23 8 0 -0.253594 -0.543614 -0.909123 24 1 0 -0.408139 -1.359215 0.982231 25 1 0 -0.025851 0.640088 0.909838 26 8 0 -2.806917 0.312598 -0.501217 27 6 0 -4.451643 -1.179189 0.406328 28 1 0 -4.631160 -1.999514 1.101661 29 1 0 -5.031745 -0.322354 0.746082 30 1 0 -4.809418 -1.467669 -0.584660 31 6 0 -3.513950 2.587381 -0.269720 32 1 0 -4.476728 2.256481 0.115981 33 1 0 -3.272908 3.551909 0.177038 34 1 0 -3.598220 2.716502 -1.349645 35 8 0 -2.292492 -3.133716 0.559736 36 1 0 -3.129074 -3.530303 0.316453 37 17 0 1.847466 3.109523 -0.991913 38 1 0 0.504552 -3.486458 0.320857 39 35 0 2.693539 -1.553212 0.653387 40 8 0 0.353803 2.642045 1.648005 41 6 0 0.966120 2.081419 2.812948 42 1 0 1.965201 1.703739 2.593175 43 1 0 1.021800 2.836889 3.593902 44 1 0 0.328563 1.266582 3.145387 45 1 0 0.865034 3.399270 1.345084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778606 0.2291068 0.1552983 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.6370834592 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.5903315308 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.15D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000608 0.000812 -0.008068 Ang= -0.93 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23503203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1744 11. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2790 2788. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72695190 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008393 -0.000026301 0.000001012 2 6 -0.000014292 0.000043687 0.000122200 3 1 0.000049429 -0.000013191 -0.000066705 4 1 0.000014687 0.000005955 0.000023415 5 6 -0.000032400 0.000023869 0.000212528 6 1 -0.000011307 0.000044027 -0.000107633 7 6 -0.000078953 -0.000033023 0.000254719 8 1 -0.000067493 -0.000114794 -0.000395922 9 6 -0.000044899 -0.000059044 -0.000028637 10 1 0.000005600 0.000068479 0.000236257 11 6 -0.000085431 0.000005756 0.000017144 12 6 -0.000041363 0.000030790 0.000007902 13 1 0.000003649 -0.000045276 -0.000000199 14 6 -0.000038136 0.000072750 -0.000031568 15 1 -0.000037551 0.000016679 0.000045064 16 6 -0.000016144 0.000046044 0.000007180 17 1 0.000008530 -0.000004061 0.000066160 18 6 -0.000046940 0.000040126 0.000047710 19 1 0.000011003 -0.000046785 0.000070233 20 1 0.000051045 0.000005794 -0.000023323 21 6 0.000145072 0.000012859 -0.000007218 22 1 -0.000117644 0.000117403 -0.000212632 23 8 0.000012107 -0.000025621 0.000005817 24 1 0.000047774 -0.000026997 -0.000175033 25 1 -0.000069348 0.000024865 -0.000025640 26 8 -0.000073843 -0.000107820 0.000020473 27 6 0.000265796 -0.000311657 -0.000348188 28 1 0.000119967 0.000356359 -0.000260893 29 1 0.000002410 0.000027531 -0.000059464 30 1 0.000102355 0.000224128 0.000555224 31 6 0.000054235 -0.000075172 -0.000055915 32 1 0.000023103 -0.000023286 0.000031041 33 1 -0.000000221 0.000099306 0.000041757 34 1 0.000042089 -0.000053095 -0.000008455 35 8 -0.000157545 -0.000108136 -0.000075178 36 1 0.000191557 0.000211150 0.000044716 37 17 -0.000002855 -0.000295141 0.000047556 38 1 -0.000009662 0.000024836 0.000024078 39 35 -0.000066291 -0.000035427 -0.000050913 40 8 -0.000067097 0.000017494 0.000066841 41 6 -0.000058593 -0.000040072 0.000033071 42 1 -0.000014573 0.000022078 -0.000088349 43 1 -0.000037913 -0.000039523 0.000048807 44 1 0.000006293 0.000026170 0.000071705 45 1 0.000025401 -0.000083712 -0.000080746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555224 RMS 0.000114652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 40 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 16 17 18 19 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 -0.00013 0.00057 0.00082 0.00176 Eigenvalues --- 0.00194 0.00267 0.00280 0.00315 0.00343 Eigenvalues --- 0.00415 0.00425 0.00520 0.00614 0.00725 Eigenvalues --- 0.00780 0.00876 0.00972 0.01148 0.01286 Eigenvalues --- 0.01389 0.01620 0.01761 0.01896 0.02179 Eigenvalues --- 0.02407 0.02543 0.02658 0.02932 0.03155 Eigenvalues --- 0.03207 0.03390 0.04049 0.04131 0.04250 Eigenvalues --- 0.04610 0.04921 0.04967 0.05046 0.05166 Eigenvalues --- 0.05386 0.05572 0.05662 0.05761 0.05929 Eigenvalues --- 0.06140 0.06156 0.06341 0.06426 0.06515 Eigenvalues --- 0.06844 0.07113 0.07410 0.07961 0.08259 Eigenvalues --- 0.09087 0.09304 0.09599 0.09900 0.10094 Eigenvalues --- 0.10531 0.10809 0.11251 0.11342 0.11793 Eigenvalues --- 0.12765 0.13071 0.13440 0.13457 0.14101 Eigenvalues --- 0.14854 0.14945 0.15840 0.16231 0.17502 Eigenvalues --- 0.18171 0.18545 0.19167 0.19273 0.19621 Eigenvalues --- 0.20967 0.23668 0.24149 0.25431 0.27696 Eigenvalues --- 0.29752 0.30992 0.32374 0.34587 0.35873 Eigenvalues --- 0.38180 0.40628 0.44462 0.49084 0.49858 Eigenvalues --- 0.51513 0.53047 0.57169 0.58533 0.61197 Eigenvalues --- 0.63565 0.65949 0.67491 0.68479 0.72854 Eigenvalues --- 0.73211 0.73543 0.75721 0.76727 0.78905 Eigenvalues --- 0.81000 0.81037 0.81986 0.83584 0.84044 Eigenvalues --- 0.84215 0.84891 0.85435 0.86265 0.87423 Eigenvalues --- 0.87854 0.89077 0.91096 0.92024 0.93022 Eigenvalues --- 0.95589 0.98912 1.18784 1.20420 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54355 0.45154 -0.26758 -0.21596 -0.21136 Z43 Z45 X4 Z23 Z3 1 -0.19697 -0.16349 -0.14828 -0.13727 0.13069 RFO step: Lambda0=4.257935882D-08 Lambda=-1.44052399D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 TrRot= 0.001337 0.000165 -0.001985 -0.631076 0.000542 0.631202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49072 0.00001 0.00000 0.00149 0.00258 -0.48814 Y1 2.49626 -0.00003 0.00000 -0.00527 -0.00521 2.49105 Z1 0.14374 0.00000 0.00000 -0.00701 -0.00799 0.13575 X2 -2.89391 -0.00001 0.00000 0.00612 0.00656 -2.88735 Y2 3.23028 0.00004 0.00000 0.00163 0.00179 3.23206 Z2 -1.09662 0.00012 0.00000 -0.01059 -0.01028 -1.10690 X3 -2.69124 0.00005 0.00000 0.00941 0.00900 -2.68224 Y3 2.93470 -0.00001 0.00000 -0.00350 -0.00267 2.93203 Z3 -3.12951 -0.00007 0.00000 -0.00987 -0.00974 -3.13925 X4 -3.12731 0.00001 0.00000 0.01451 0.01480 -3.11251 Y4 5.26239 0.00001 0.00000 0.00314 0.00319 5.26558 Z4 -0.85668 0.00002 0.00000 -0.01446 -0.01340 -0.87008 X5 -5.24710 -0.00003 0.00000 -0.00032 0.00072 -5.24639 Y5 1.84770 0.00002 0.00000 0.01240 0.01196 1.85966 Z5 -0.14123 0.00021 0.00000 -0.01214 -0.01124 -0.15247 X6 -5.16276 -0.00001 0.00000 -0.01334 -0.01139 -5.17415 Y6 1.72813 0.00004 0.00000 0.03006 0.02896 1.75709 Z6 1.92209 -0.00011 0.00000 -0.01065 -0.00981 1.91228 X7 -5.22207 -0.00008 0.00000 0.01608 0.01796 -5.20410 Y7 -2.73312 -0.00003 0.00000 0.01666 0.01602 -2.71711 Z7 0.44748 0.00025 0.00000 0.02132 0.02075 0.46822 X8 -4.79798 -0.00007 0.00000 0.03825 0.04090 -4.75708 Y8 -2.12097 -0.00011 0.00000 0.03193 0.03073 -2.09024 Z8 2.38157 -0.00040 0.00000 0.01087 0.01029 2.39187 X9 -3.05153 -0.00004 0.00000 0.00539 0.00710 -3.04443 Y9 -4.45415 -0.00006 0.00000 0.00841 0.00832 -4.44583 Z9 -0.43766 -0.00003 0.00000 0.01076 0.00869 -0.42897 X10 -3.30288 0.00001 0.00000 -0.01087 -0.00999 -3.31287 Y10 -4.86014 0.00007 0.00000 0.00497 0.00550 -4.85464 Z10 -2.45355 0.00024 0.00000 0.01435 0.01226 -2.44129 X11 -0.46942 -0.00009 0.00000 0.01011 0.01182 -0.45759 Y11 -3.24136 0.00001 0.00000 0.00252 0.00265 -3.23871 Z11 -0.06111 0.00002 0.00000 -0.00895 -0.01177 -0.07288 X12 1.79822 -0.00004 0.00000 0.00590 0.00754 1.80576 Y12 -4.88997 0.00003 0.00000 -0.00081 -0.00019 -4.89016 Z12 -0.70921 0.00001 0.00000 -0.01742 -0.02176 -0.73097 X13 1.38443 0.00000 0.00000 0.00119 0.00225 1.38668 Y13 -6.04782 -0.00005 0.00000 0.00119 0.00229 -6.04553 Z13 -2.36599 0.00000 0.00000 -0.01902 -0.02355 -2.38954 X14 3.80529 -0.00004 0.00000 0.00561 0.00669 3.81198 Y14 -2.95923 0.00007 0.00000 -0.00020 0.00091 -2.95832 Z14 -1.42787 -0.00003 0.00000 -0.01714 -0.02174 -1.44961 X15 5.32425 -0.00004 0.00000 0.00489 0.00556 5.32982 Y15 -3.71831 0.00002 0.00000 0.00048 0.00215 -3.71616 Z15 -2.57027 0.00005 0.00000 -0.01965 -0.02515 -2.59542 X16 2.22318 -0.00002 0.00000 0.00417 0.00438 2.22755 Y16 -1.03818 0.00005 0.00000 0.00314 0.00451 -1.03367 Z16 -2.86710 0.00001 0.00000 -0.01353 -0.01682 -2.88392 X17 2.00870 0.00001 0.00000 0.00483 0.00430 2.01300 Y17 -1.81665 0.00000 0.00000 0.00665 0.00860 -1.80805 Z17 -4.76907 0.00007 0.00000 -0.01576 -0.01920 -4.78827 X18 2.94226 -0.00005 0.00000 0.00141 0.00116 2.94342 Y18 1.72257 0.00004 0.00000 0.00474 0.00627 1.72884 Z18 -3.11015 0.00005 0.00000 -0.00715 -0.00987 -3.12001 X19 2.02017 0.00001 0.00000 -0.00319 -0.00426 2.01591 Y19 2.47537 -0.00005 0.00000 0.00769 0.00964 2.48500 Z19 -4.78868 0.00007 0.00000 -0.00369 -0.00576 -4.79444 X20 4.96995 0.00005 0.00000 0.00070 0.00031 4.97027 Y20 1.95622 0.00001 0.00000 0.00778 0.00964 1.96587 Z20 -3.35508 -0.00002 0.00000 -0.01095 -0.01448 -3.36957 X21 2.06633 0.00015 0.00000 0.00270 0.00326 2.06958 Y21 3.30083 0.00001 0.00000 -0.00188 -0.00119 3.29965 Z21 -0.82903 -0.00001 0.00000 -0.00169 -0.00353 -0.83256 X22 3.42423 -0.00012 0.00000 0.00282 0.00407 3.42830 Y22 3.16944 0.00012 0.00000 -0.00515 -0.00477 3.16467 Z22 0.69830 -0.00021 0.00000 -0.00255 -0.00502 0.69328 X23 -0.20505 0.00001 0.00000 0.00319 0.00393 -0.20113 Y23 -1.06970 -0.00003 0.00000 -0.00059 0.00009 -1.06961 Z23 -1.67620 0.00001 0.00000 -0.01408 -0.01632 -1.69253 X24 -0.32460 0.00005 0.00000 0.02413 0.02662 -0.29797 Y24 -2.61069 -0.00003 0.00000 0.00516 0.00469 -2.60600 Z24 1.90798 -0.00018 0.00000 -0.01037 -0.01306 1.89492 X25 -0.49354 -0.00007 0.00000 -0.00092 0.00102 -0.49252 Y25 1.23068 0.00002 0.00000 -0.01044 -0.01088 1.21979 Z25 1.73395 -0.00003 0.00000 -0.01171 -0.01309 1.72086 X26 -5.30857 -0.00007 0.00000 0.00040 0.00130 -5.30727 Y26 -0.61540 -0.00011 0.00000 0.00391 0.00378 -0.61162 Z26 -1.18504 0.00002 0.00000 0.00593 0.00607 -1.17897 X27 -7.76493 0.00027 0.00000 0.01491 0.01697 -7.74796 Y27 -4.06880 -0.00031 0.00000 0.01924 0.01828 -4.05052 Z27 0.42400 -0.00035 0.00000 0.05901 0.05912 0.48312 X28 -7.80550 0.00012 0.00000 0.02745 0.03030 -7.77520 Y28 -5.64581 0.00036 0.00000 0.03766 0.03626 -5.60955 Z28 1.74918 -0.00026 0.00000 0.07792 0.07754 1.82672 X29 -9.24060 0.00000 0.00000 0.02002 0.02215 -9.21845 Y29 -2.74513 0.00003 0.00000 0.02656 0.02523 -2.71989 Z29 0.97716 -0.00006 0.00000 0.05643 0.05761 1.03478 X30 -8.19313 0.00010 0.00000 -0.00437 -0.00304 -8.19617 Y30 -4.77005 0.00022 0.00000 -0.00255 -0.00297 -4.77303 Z30 -1.46972 0.00056 0.00000 0.07347 0.07354 -1.39618 X31 -7.62871 0.00005 0.00000 0.00631 0.00682 -7.62189 Y31 3.25653 -0.00008 0.00000 0.00935 0.00885 3.26538 Z31 -0.90114 -0.00006 0.00000 -0.03886 -0.03646 -0.93761 X32 -9.28981 0.00002 0.00000 0.00166 0.00259 -9.28723 Y32 2.22965 -0.00002 0.00000 0.02461 0.02369 2.25334 Z32 -0.25407 0.00003 0.00000 -0.02607 -0.02327 -0.27734 X33 -7.65575 0.00000 0.00000 0.00984 0.01047 -7.64528 Y33 5.14125 0.00010 0.00000 0.02291 0.02215 5.16340 Z33 -0.07075 0.00004 0.00000 -0.06803 -0.06502 -0.13577 X34 -7.72925 0.00004 0.00000 0.01315 0.01275 -7.71650 Y34 3.44192 -0.00005 0.00000 -0.02340 -0.02326 3.41866 Z34 -2.95178 -0.00001 0.00000 -0.04235 -0.03987 -2.99165 X35 -2.96008 -0.00016 0.00000 0.01119 0.01381 -2.94627 Y35 -6.70734 -0.00011 0.00000 0.01220 0.01167 -6.69566 Z35 0.99474 -0.00008 0.00000 0.01455 0.01171 1.00646 X36 -4.29621 0.00019 0.00000 -0.00048 0.00206 -4.29415 Y36 -7.80793 0.00021 0.00000 0.01866 0.01813 -7.78980 Z36 0.46963 0.00004 0.00000 0.03245 0.02986 0.49948 X37 2.05503 0.00000 0.00000 0.00272 0.00246 2.05749 Y37 6.56772 -0.00030 0.00000 0.00080 0.00178 6.56950 Z37 -1.76532 0.00005 0.00000 0.00940 0.00861 -1.75671 X38 2.35228 -0.00001 0.00000 0.00847 0.01093 2.36321 Y38 -6.12679 0.00002 0.00000 -0.00315 -0.00295 -6.12973 Z38 0.82733 0.00002 0.00000 -0.01885 -0.02383 0.80350 X39 5.48633 -0.00007 0.00000 0.00882 0.01105 5.49738 Y39 -1.60547 -0.00004 0.00000 -0.00593 -0.00557 -1.61104 Z39 1.59433 -0.00005 0.00000 -0.01486 -0.01977 1.57457 X40 -0.75165 -0.00007 0.00000 -0.01958 -0.01753 -0.76918 Y40 5.08684 0.00002 0.00000 -0.01894 -0.01986 5.06698 Z40 3.08900 0.00007 0.00000 0.00287 0.00284 3.09184 X41 0.49867 -0.00006 0.00000 -0.06799 -0.06483 0.43384 Y41 4.34226 -0.00004 0.00000 -0.04833 -0.04984 4.29242 Z41 5.36712 0.00003 0.00000 0.02159 0.02079 5.38791 X42 2.52052 -0.00001 0.00000 -0.06787 -0.06480 2.45572 Y42 4.08529 0.00002 0.00000 -0.08722 -0.08838 3.99691 Z42 5.06300 -0.00009 0.00000 0.05010 0.04832 5.11132 X43 0.18898 -0.00004 0.00000 -0.06193 -0.05833 0.13066 Y43 5.76573 -0.00004 0.00000 -0.04542 -0.04742 5.71831 Z43 6.81798 0.00005 0.00000 0.02014 0.01993 6.83790 X44 -0.34763 0.00001 0.00000 -0.11237 -0.10874 -0.45638 Y44 2.56861 0.00003 0.00000 -0.03330 -0.03510 2.53351 Z44 5.96312 0.00007 0.00000 0.00719 0.00622 5.96934 X45 -0.11490 0.00003 0.00000 0.01512 0.01674 -0.09816 Y45 6.69938 -0.00008 0.00000 -0.02680 -0.02747 6.67191 Z45 2.53864 -0.00008 0.00000 0.01745 0.01764 2.55628 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.108745 0.001800 NO RMS Displacement 0.025753 0.001200 NO Predicted change in Energy=-2.096871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258315 1.318207 0.071837 2 6 0 -1.527917 1.710333 -0.585744 3 1 0 -1.419380 1.551565 -1.661217 4 1 0 -1.647071 2.786423 -0.460429 5 6 0 -2.776269 0.984088 -0.080683 6 1 0 -2.738044 0.929813 1.011936 7 6 0 -2.753893 -1.437832 0.247774 8 1 0 -2.517337 -1.106106 1.265721 9 6 0 -1.611043 -2.352630 -0.227002 10 1 0 -1.753094 -2.568966 -1.291877 11 6 0 -0.242149 -1.713851 -0.038568 12 6 0 0.955567 -2.587760 -0.386814 13 1 0 0.733799 -3.199154 -1.264489 14 6 0 2.017213 -1.565477 -0.767101 15 1 0 2.820417 -1.966509 -1.373437 16 6 0 1.178770 -0.546997 -1.526104 17 1 0 1.065234 -0.956780 -2.533843 18 6 0 1.557593 0.914864 -1.651040 19 1 0 1.066773 1.315007 -2.537108 20 1 0 2.630153 1.040293 -1.783097 21 6 0 1.095176 1.746098 -0.440571 22 1 0 1.814177 1.674672 0.366866 23 8 0 -0.106432 -0.566014 -0.895646 24 1 0 -0.157681 -1.379037 1.002748 25 1 0 -0.260631 0.645487 0.910641 26 8 0 -2.808487 -0.323657 -0.623885 27 6 0 -4.100043 -2.143442 0.255655 28 1 0 -4.114459 -2.968446 0.966661 29 1 0 -4.878193 -1.439306 0.547581 30 1 0 -4.337225 -2.525776 -0.738825 31 6 0 -4.033332 1.727964 -0.496160 32 1 0 -4.914589 1.192419 -0.146759 33 1 0 -4.045709 2.732353 -0.071846 34 1 0 -4.083394 1.809079 -1.583114 35 8 0 -1.559098 -3.543192 0.532593 36 1 0 -2.272365 -4.122187 0.264314 37 17 0 1.088778 3.476429 -0.929611 38 1 0 1.250556 -3.243715 0.425191 39 35 0 2.909086 -0.852528 0.833225 40 8 0 -0.407033 2.681333 1.636130 41 6 0 0.229578 2.271452 2.851160 42 1 0 1.299512 2.115073 2.704794 43 1 0 0.069141 3.025997 3.618463 44 1 0 -0.241505 1.340676 3.158836 45 1 0 -0.051944 3.530623 1.352727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482588 0.000000 3 H 2.099048 1.092534 0.000000 4 H 2.089882 1.089895 1.737415 0.000000 5 C 2.544600 1.530000 2.158996 2.160487 0.000000 6 H 2.680241 2.150860 3.044864 2.608655 1.094634 7 C 3.722179 3.479757 3.789678 4.423905 2.444194 8 H 3.522192 3.512721 4.103132 4.346118 2.499753 9 C 3.923547 4.079617 4.163705 5.144477 3.537351 10 H 4.382260 4.343009 4.150488 5.420585 3.890767 11 C 3.034110 3.698329 3.831684 4.733311 3.701677 12 C 4.115878 4.967985 4.939482 5.971682 5.174786 13 H 4.814209 5.447855 5.230956 6.491701 5.587619 14 C 3.767955 4.830297 4.724993 5.697373 5.472561 15 H 4.728294 5.748707 5.516841 6.586531 6.457563 16 C 2.845631 3.647735 3.342544 4.498080 4.480602 17 H 3.703635 4.199168 3.636835 5.066281 4.953999 18 C 2.535451 3.359761 3.044315 3.897455 4.610116 19 H 2.926168 3.270553 2.646526 3.720565 4.573018 20 H 3.444019 4.378602 4.083499 4.805524 5.668401 21 C 1.509168 2.627351 2.801929 2.933016 3.962103 22 H 2.123518 3.475389 3.818922 3.728356 4.663625 23 O 2.123530 2.701558 2.606543 3.715079 3.192963 24 H 2.855144 3.734309 4.156563 4.659423 3.689876 25 H 1.075244 2.231386 2.962791 2.895800 2.725034 26 O 3.111772 2.403836 2.553846 3.323884 1.416441 27 C 5.174523 4.709073 4.951104 5.552785 3.412763 28 H 5.834891 5.566968 5.882150 6.422080 4.302350 29 H 5.401248 4.735926 5.078138 5.414150 3.268890 30 H 5.663117 5.085299 5.097974 5.961031 3.897292 31 C 3.839437 2.507078 2.867268 2.610720 1.518611 32 H 4.663099 3.454054 3.826102 3.649098 2.149461 33 H 4.045344 2.765482 3.289068 2.430512 2.160553 34 H 4.196552 2.744988 2.677571 2.855047 2.155571 35 O 5.053468 5.371329 5.548772 6.407641 4.727989 36 H 5.804424 5.940967 6.052001 6.974606 5.142664 37 Cl 2.734133 3.175600 3.245182 2.860264 4.676647 38 H 4.817954 5.769272 5.871658 6.748565 5.860507 39 Br 3.914618 5.316834 5.544142 5.972777 6.044141 40 O 2.080202 2.671320 3.629562 2.438093 3.382508 41 C 2.978481 3.900763 4.857864 3.841045 4.391825 42 H 3.161374 4.357272 5.174164 4.376265 5.064583 43 H 3.949978 4.685822 5.680199 4.431719 5.094058 44 H 3.087127 3.976605 4.966365 4.143052 4.128761 45 H 2.564771 3.041320 3.856217 2.527013 3.995178 6 7 8 9 10 6 H 0.000000 7 C 2.487958 0.000000 8 H 2.063513 1.096456 0.000000 9 C 3.685041 1.538952 2.145556 0.000000 10 H 4.303386 2.156753 3.043901 1.095873 0.000000 11 C 3.784443 2.543037 2.692026 1.522306 2.141253 12 C 5.288911 3.935114 4.121557 2.582307 2.855930 13 H 5.855269 4.189652 4.620898 2.700234 2.565643 14 C 5.657201 4.879520 4.990544 3.751740 3.936699 15 H 6.706353 5.829301 6.016400 4.593608 4.613742 16 C 4.895309 4.405232 4.665630 3.568057 3.569181 17 H 5.531429 4.749161 5.224347 3.798996 3.476291 18 C 5.054123 5.265888 5.403413 4.769135 4.819411 19 H 5.217348 5.470939 5.759265 5.094982 4.958578 20 H 6.053260 6.265260 6.356019 5.649876 5.699202 21 C 4.179674 5.042475 4.908844 4.916177 5.239956 22 H 4.657644 5.528935 5.225197 5.320147 5.786649 23 O 3.577953 3.012727 3.282632 2.429596 2.623035 24 H 3.462535 2.704396 2.389900 2.138324 3.037528 25 H 2.495732 3.316016 2.878695 3.479446 4.172678 26 O 2.062052 1.415682 2.065819 2.389167 2.569334 27 C 3.445563 1.519892 2.145054 2.543982 2.843254 28 H 4.134367 2.170419 2.471547 2.840978 3.291902 29 H 3.226234 2.145352 2.490057 3.479714 3.798154 30 H 4.190900 2.159616 3.057067 2.779211 2.643003 31 C 2.142234 3.494662 3.665299 4.753018 4.929123 32 H 2.479694 3.426731 3.609035 4.846362 5.045231 33 H 2.476635 4.377373 4.342670 5.639923 5.903266 34 H 3.052435 3.957544 4.366543 5.027065 4.968138 35 O 4.650533 2.437457 2.719391 1.413196 2.077364 36 H 5.128206 2.727252 3.187408 1.951940 2.259174 37 Cl 4.989933 6.348411 6.230825 6.462246 6.689864 38 H 5.802718 4.396396 4.412809 3.067268 3.524986 39 Br 5.924420 5.723169 5.449534 4.879134 5.403530 40 O 2.981787 4.939919 4.351469 5.501062 6.160417 41 C 3.740257 5.425634 4.633256 5.851931 6.672735 42 H 4.535689 5.923696 5.197621 6.084992 6.872555 43 H 4.366722 6.265527 5.412905 6.822041 7.663914 44 H 3.318237 4.744100 3.840579 5.194232 6.113841 45 H 3.754396 5.762551 5.252142 6.288004 6.862422 11 12 13 14 15 11 C 0.000000 12 C 1.522996 0.000000 13 H 2.159047 1.092381 0.000000 14 C 2.378548 1.522095 2.136223 0.000000 15 H 3.350376 2.199328 2.425955 1.083331 0.000000 16 C 2.365021 2.347875 2.701922 1.521964 2.175621 17 H 2.916985 2.698492 2.597952 2.097177 2.333830 18 C 3.570613 3.772145 4.213455 2.672956 3.158180 19 H 4.138835 4.457322 4.701923 3.511901 3.898428 20 H 4.344975 4.232803 4.673117 2.863212 3.040540 21 C 3.731124 4.336440 5.026426 3.453014 4.198827 22 H 3.984336 4.412887 5.251925 3.438847 4.159251 23 O 1.438934 2.339703 2.788451 2.350600 3.279651 24 H 1.097075 2.152026 3.041041 2.810212 3.854925 25 H 2.543189 3.690042 4.527841 3.590509 4.640300 26 O 2.976798 4.398916 4.607238 4.984978 5.911459 27 C 3.892874 5.115601 5.176040 6.229037 7.111822 28 H 4.192766 5.261367 5.341990 6.524696 7.387316 29 H 4.681009 6.018703 6.154276 7.020750 7.952159 30 H 4.233112 5.304847 5.142475 6.426652 7.207451 31 C 5.140870 6.597465 6.898722 6.894147 7.835344 32 H 5.503617 6.986137 7.241513 7.486033 8.444754 33 H 5.851231 7.308596 7.710310 7.464165 8.421231 34 H 5.436159 6.793707 6.956240 7.019324 7.871571 35 O 2.325311 2.842833 2.933469 4.288422 5.029814 36 H 3.164427 3.632902 3.496605 5.099124 5.767634 37 Cl 5.431789 6.089891 6.693397 5.129252 5.728973 38 H 2.187173 1.084734 1.767496 2.196772 2.707541 39 Br 3.381150 2.883706 3.826085 1.965903 2.473493 40 O 4.706319 5.806231 6.655465 5.448659 6.409084 41 C 4.945269 5.884172 6.864425 5.568615 6.520734 42 H 4.956149 5.638527 6.657046 5.110343 5.966945 43 H 5.994741 6.952860 7.939615 6.641520 7.577182 44 H 4.421937 5.425609 6.413040 5.381498 6.391740 45 H 5.429216 6.440163 7.263409 5.894516 6.775019 16 17 18 19 20 16 C 0.000000 17 H 1.093777 0.000000 18 C 1.515306 2.127159 0.000000 19 H 2.121728 2.271789 1.089098 0.000000 20 H 2.166113 2.645919 1.087914 1.757315 0.000000 21 C 2.538436 3.418806 1.539485 2.140587 2.157937 22 H 2.987120 3.987425 2.171425 3.020105 2.385497 23 O 1.431636 2.051630 2.352147 2.758449 3.294949 24 H 2.978840 3.765807 3.904707 4.613864 4.624512 25 H 3.071094 4.023636 3.152889 3.754628 3.970986 26 O 4.094154 4.365146 4.653131 4.622042 5.725638 27 C 5.795617 5.989120 6.708023 6.815892 7.719341 28 H 6.332106 6.567309 7.355585 7.580866 8.313901 29 H 6.463991 6.712103 7.196901 7.241834 8.243526 30 H 5.912832 5.905117 6.886147 6.869398 7.896310 31 C 5.779467 6.111905 5.766569 5.508818 6.821373 32 H 6.485151 6.787894 6.650491 6.442475 7.721650 33 H 6.337522 6.767043 6.098697 5.850116 7.096378 34 H 5.765823 5.921337 5.711827 5.261029 6.760380 35 O 4.550972 4.793713 5.861423 6.318256 6.627261 36 H 5.281848 5.384148 6.611281 6.968564 7.407954 37 Cl 4.068398 4.714600 2.702196 2.693748 3.006499 38 H 3.329414 3.744369 4.658196 5.439755 5.013237 39 Br 2.941730 3.840286 3.334933 4.410382 3.241252 40 O 4.789218 5.726439 4.217304 4.631939 4.858871 41 C 5.291981 6.333881 4.886078 5.536164 5.362355 42 H 5.000170 6.077375 4.525528 5.307713 4.802805 43 H 6.361142 7.396322 5.868563 6.466360 6.299099 44 H 5.246824 6.276342 5.152958 5.844316 5.723579 45 H 5.140945 6.040720 4.295977 4.614249 4.819625 21 22 23 24 25 21 C 0.000000 22 H 1.083521 0.000000 23 O 2.645149 3.209882 0.000000 24 H 3.663235 3.690218 2.065801 0.000000 25 H 2.208015 2.379021 2.180409 2.029231 0.000000 26 O 4.422225 5.132633 2.726480 3.284286 3.128191 27 C 6.527140 7.040480 4.445527 4.084689 4.790430 28 H 7.165719 7.554272 5.030323 4.264225 5.283526 29 H 6.841372 7.383585 5.061151 4.742788 5.079375 30 H 6.917286 7.530343 4.665284 4.670833 5.421833 31 C 5.128841 5.911093 4.565355 5.188530 4.169427 32 H 6.042363 6.765550 5.174098 5.528284 4.803806 33 H 5.247605 5.970714 5.203439 5.759778 4.432506 34 H 5.303485 6.213037 4.682938 5.679964 4.710231 35 O 5.997400 6.215509 3.607451 2.620798 4.401587 36 H 6.802497 7.093230 4.322400 3.541475 5.214933 37 Cl 1.798123 2.335249 4.215569 5.372451 3.636161 38 H 5.066747 4.950919 3.279651 2.407017 4.200623 39 Br 3.415506 2.793395 3.487754 3.116249 3.506729 40 O 2.728366 2.749213 4.128621 4.117032 2.166203 41 C 3.443943 3.006462 4.711971 4.110069 2.578698 42 H 3.173518 2.434080 4.704049 4.150805 2.795124 43 H 4.377972 3.929900 5.771529 5.128131 3.620480 44 H 3.860934 3.483171 4.482470 3.471683 2.353303 45 H 2.777828 2.810496 4.673391 4.923254 2.926261 26 27 28 29 30 26 O 0.000000 27 C 2.398610 0.000000 28 H 3.351166 1.089206 0.000000 29 H 2.626916 1.089286 1.759883 0.000000 30 H 2.683204 1.091524 1.776024 1.768588 0.000000 31 C 2.392845 3.944295 4.919623 3.440171 4.271480 32 H 2.638523 3.457368 4.380949 2.722023 3.809050 33 H 3.342853 4.887084 5.795027 4.298774 5.308274 34 H 2.663470 4.359332 5.415447 3.965296 4.423599 35 O 3.641953 2.914172 2.654923 3.929752 3.220191 36 H 3.937658 2.693680 2.284233 3.750790 2.796151 37 Cl 5.451862 7.740264 8.497408 7.870914 8.093478 38 H 5.109122 5.465186 5.399292 6.390026 5.752710 39 Br 5.923978 7.150380 7.336559 7.814577 7.601324 40 O 4.461459 6.230770 6.790670 6.177044 6.942680 41 C 5.295316 6.706233 7.062474 6.720530 7.533730 42 H 5.822642 7.299893 7.627212 7.446557 8.072720 43 H 6.123597 7.444036 7.776111 7.337939 8.320108 44 H 4.865016 5.954483 6.194671 6.003818 6.849536 45 H 5.134296 7.055898 7.674046 6.974320 7.708320 31 32 33 34 35 31 C 0.000000 32 H 1.088807 0.000000 33 H 1.090410 1.769735 0.000000 34 H 1.091126 1.770387 1.771379 0.000000 35 O 5.913142 5.843531 6.777245 6.284513 0.000000 36 H 6.156589 5.949400 7.088193 6.470915 0.957057 37 Cl 5.429643 6.470701 5.258552 5.473434 7.643584 38 H 7.313409 7.616786 8.000679 7.616761 2.827610 39 Br 7.524850 8.145678 7.876529 7.862418 5.224435 40 O 4.313423 5.070860 4.019919 4.963868 6.425711 41 C 5.447232 6.050974 5.199469 6.203088 6.510392 42 H 6.231788 6.899108 6.054928 6.888793 6.701200 43 H 5.953595 6.509721 5.535034 6.766153 7.438279 44 H 5.280809 5.725963 5.181317 6.120915 5.699594 45 H 4.745463 5.600087 4.314719 5.275932 7.278942 36 37 38 39 40 36 H 0.000000 37 Cl 8.394147 0.000000 38 H 3.634359 6.857259 0.000000 39 Br 6.153191 5.016072 2.938535 0.000000 40 O 7.186739 3.074517 6.270579 4.912176 0.000000 41 C 7.336901 4.060101 6.111038 4.583784 1.431633 42 H 7.590630 3.886722 5.823710 3.860073 2.091647 43 H 8.235866 4.682684 7.134564 5.555699 2.067650 44 H 6.507344 4.800677 5.542175 4.488300 2.035533 45 H 8.042414 2.552107 6.960495 5.315035 0.963172 41 42 43 44 45 41 C 0.000000 42 H 1.091162 0.000000 43 H 1.088040 1.782802 0.000000 44 H 1.087625 1.783417 1.774278 0.000000 45 H 1.977389 2.378718 2.324407 2.844966 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067433 1.306307 0.073359 2 6 0 -1.115634 1.977906 -0.516025 3 1 0 -1.095163 1.820495 -1.596966 4 1 0 -0.991173 3.051488 -0.375307 5 6 0 -2.467096 1.530649 0.044696 6 1 0 -2.390163 1.447911 1.133484 7 6 0 -2.958035 -0.844182 0.350050 8 1 0 -2.607102 -0.591878 1.357724 9 6 0 -2.065907 -1.976051 -0.189721 10 1 0 -2.301763 -2.135372 -1.247987 11 6 0 -0.583323 -1.653978 -0.064692 12 6 0 0.377170 -2.760358 -0.480494 13 1 0 -0.013732 -3.291556 -1.351311 14 6 0 1.617086 -1.986062 -0.904581 15 1 0 2.283984 -2.540131 -1.554088 16 6 0 0.986137 -0.794955 -1.611365 17 1 0 0.738579 -1.150379 -2.615725 18 6 0 1.668359 0.551750 -1.742183 19 1 0 1.235415 1.066352 -2.598850 20 1 0 2.735006 0.443571 -1.926892 21 6 0 1.455965 1.439692 -0.502642 22 1 0 2.179324 1.197816 0.266946 23 8 0 -0.241084 -0.546492 -0.917265 24 1 0 -0.378869 -1.366055 0.973996 25 1 0 -0.042004 0.633837 0.905199 26 8 0 -2.809338 0.272114 -0.507813 27 6 0 -4.423770 -1.240275 0.419342 28 1 0 -4.584240 -2.056215 1.122805 29 1 0 -5.014959 -0.389683 0.756286 30 1 0 -4.785244 -1.542292 -0.565313 31 6 0 -3.549808 2.538034 -0.300400 32 1 0 -4.509177 2.200128 0.088098 33 1 0 -3.322805 3.512559 0.132918 34 1 0 -3.632159 2.649427 -1.382697 35 8 0 -2.239130 -3.164115 0.555678 36 1 0 -3.073342 -3.568812 0.318468 37 17 0 1.804068 3.139292 -0.975327 38 1 0 0.559935 -3.480574 0.309779 39 35 0 2.717415 -1.515634 0.655146 40 8 0 0.293518 2.638166 1.655218 41 6 0 0.881962 2.075904 2.832999 42 1 0 1.883910 1.693566 2.631625 43 1 0 0.926314 2.832060 3.614083 44 1 0 0.234254 1.263945 3.155684 45 1 0 0.811528 3.395345 1.361883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778866 0.2291509 0.1555293 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.8398658449 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.7930994736 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.21D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000869 0.001735 -0.007732 Ang= -0.91 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23369043. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1348 482. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2779 2669. Error on total polarization charges = 0.01599 SCF Done: E(RwB97XD) = -3883.72695992 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003527 0.000048263 0.000029093 2 6 -0.000063589 0.000003032 -0.000000195 3 1 -0.000028762 0.000008682 0.000005288 4 1 -0.000012454 -0.000061642 0.000003703 5 6 -0.000087209 0.000041141 -0.000009308 6 1 0.000017016 -0.000062218 -0.000176913 7 6 -0.000104080 0.000081541 0.000044280 8 1 -0.000046884 -0.000085817 -0.000178791 9 6 -0.000018165 0.000076470 0.000037897 10 1 0.000030895 0.000001085 -0.000025403 11 6 0.000092626 0.000007997 0.000056701 12 6 -0.000195300 -0.000124978 0.000049207 13 1 0.000047034 0.000194836 0.000308237 14 6 0.000031706 0.000139535 -0.000170209 15 1 -0.000196390 0.000158381 0.000157048 16 6 0.000033017 -0.000071169 -0.000017956 17 1 0.000030112 0.000116514 0.000287350 18 6 -0.000022320 0.000007858 -0.000023818 19 1 0.000066289 -0.000043383 0.000164711 20 1 -0.000000748 0.000012740 0.000022045 21 6 0.000049593 -0.000023375 -0.000012429 22 1 -0.000056706 -0.000007621 -0.000112918 23 8 0.000231919 -0.000218644 0.000011733 24 1 0.000039606 -0.000104627 -0.000294431 25 1 -0.000197419 -0.000017614 0.000034524 26 8 -0.000045767 0.000174531 0.000112017 27 6 0.000252097 0.000303204 -0.000071972 28 1 -0.000005844 -0.000226345 0.000140519 29 1 0.000162631 0.000027080 -0.000031581 30 1 0.000097096 0.000051521 0.000025513 31 6 0.000036974 -0.000017476 -0.000001002 32 1 0.000049790 0.000008357 -0.000103304 33 1 0.000041218 -0.000209988 -0.000090228 34 1 -0.000027271 0.000002262 0.000180597 35 8 -0.000136400 -0.000238856 0.000103214 36 1 0.000064844 0.000002227 0.000042602 37 17 0.000027346 -0.000162398 0.000012149 38 1 -0.000131993 0.000213949 -0.000282564 39 35 -0.000132991 -0.000094764 -0.000212096 40 8 0.000627166 0.000370936 0.000234913 41 6 0.000051041 -0.000265651 -0.000262416 42 1 -0.000537085 0.000062636 0.000007074 43 1 -0.000016128 0.000001641 -0.000060643 44 1 0.000230095 0.000475990 -0.000299716 45 1 -0.000243083 -0.000555846 0.000367479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627166 RMS 0.000161443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 41 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 14 15 16 17 18 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05300 -0.00009 0.00068 0.00100 0.00158 Eigenvalues --- 0.00192 0.00269 0.00280 0.00308 0.00336 Eigenvalues --- 0.00413 0.00419 0.00523 0.00616 0.00720 Eigenvalues --- 0.00785 0.00870 0.00966 0.01123 0.01279 Eigenvalues --- 0.01388 0.01607 0.01761 0.01895 0.02178 Eigenvalues --- 0.02404 0.02549 0.02658 0.02931 0.03156 Eigenvalues --- 0.03207 0.03385 0.04049 0.04131 0.04250 Eigenvalues --- 0.04610 0.04921 0.04969 0.05047 0.05164 Eigenvalues --- 0.05386 0.05572 0.05663 0.05760 0.05928 Eigenvalues --- 0.06141 0.06156 0.06341 0.06427 0.06515 Eigenvalues --- 0.06844 0.07113 0.07410 0.07962 0.08259 Eigenvalues --- 0.09085 0.09304 0.09599 0.09900 0.10094 Eigenvalues --- 0.10530 0.10809 0.11250 0.11342 0.11793 Eigenvalues --- 0.12764 0.13071 0.13440 0.13456 0.14103 Eigenvalues --- 0.14853 0.14945 0.15841 0.16231 0.17503 Eigenvalues --- 0.18172 0.18545 0.19169 0.19274 0.19620 Eigenvalues --- 0.20965 0.23671 0.24150 0.25432 0.27694 Eigenvalues --- 0.29749 0.30999 0.32372 0.34588 0.35876 Eigenvalues --- 0.38182 0.40627 0.44462 0.49084 0.49857 Eigenvalues --- 0.51512 0.53048 0.57169 0.58533 0.61196 Eigenvalues --- 0.63570 0.65953 0.67490 0.68478 0.72855 Eigenvalues --- 0.73211 0.73542 0.75722 0.76732 0.78907 Eigenvalues --- 0.80999 0.81032 0.81986 0.83591 0.84043 Eigenvalues --- 0.84213 0.84890 0.85434 0.86259 0.87424 Eigenvalues --- 0.87850 0.89078 0.91096 0.92023 0.93021 Eigenvalues --- 0.95589 0.98911 1.18778 1.20416 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54346 0.45144 -0.26779 -0.21600 -0.21140 Z43 Z45 X4 Z23 Z3 1 -0.19707 -0.16376 -0.14809 -0.13733 0.13061 RFO step: Lambda0=3.984004099D-12 Lambda=-1.29989711D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.175 TrRot= 0.002317 -0.002031 -0.000680 -1.072314 0.000864 1.072030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48814 0.00000 0.00000 -0.01155 -0.00847 -0.49661 Y1 2.49105 0.00005 0.00000 -0.00191 -0.00391 2.48714 Z1 0.13575 0.00003 0.00000 0.00112 0.00254 0.13829 X2 -2.88735 -0.00006 0.00000 -0.00171 0.00107 -2.88628 Y2 3.23206 0.00000 0.00000 0.00266 0.00230 3.23436 Z2 -1.10690 0.00000 0.00000 -0.01537 -0.01240 -1.11930 X3 -2.68224 -0.00003 0.00000 0.01019 0.01203 -2.67020 Y3 2.93203 0.00001 0.00000 -0.00132 -0.00020 2.93183 Z3 -3.13925 0.00001 0.00000 -0.01362 -0.01096 -3.15021 X4 -3.11251 -0.00001 0.00000 0.00118 0.00463 -3.10788 Y4 5.26558 -0.00006 0.00000 0.00347 0.00299 5.26857 Z4 -0.87008 0.00000 0.00000 -0.01960 -0.01499 -0.88508 X5 -5.24639 -0.00009 0.00000 -0.00963 -0.00686 -5.25325 Y5 1.85966 0.00004 0.00000 0.00850 0.00810 1.86776 Z5 -0.15247 -0.00001 0.00000 -0.02677 -0.02386 -0.17633 X6 -5.17415 0.00002 0.00000 -0.02956 -0.02595 -5.20011 Y6 1.75709 -0.00006 0.00000 0.02727 0.02528 1.78237 Z6 1.91228 -0.00018 0.00000 -0.02532 -0.02250 1.88979 X7 -5.20410 -0.00010 0.00000 0.01858 0.02033 -5.18377 Y7 -2.71711 0.00008 0.00000 0.01718 0.01625 -2.70086 Z7 0.46822 0.00004 0.00000 0.02112 0.02054 0.48876 X8 -4.75708 -0.00005 0.00000 0.04199 0.04472 -4.71236 Y8 -2.09024 -0.00009 0.00000 0.03854 0.03602 -2.05421 Z8 2.39187 -0.00018 0.00000 0.00951 0.00922 2.40109 X9 -3.04443 -0.00002 0.00000 0.00595 0.00684 -3.03759 Y9 -4.44583 0.00008 0.00000 0.00386 0.00300 -4.44282 Z9 -0.42897 0.00004 0.00000 0.01585 0.01305 -0.41592 X10 -3.31287 0.00003 0.00000 -0.00846 -0.00852 -3.32139 Y10 -4.85464 0.00000 0.00000 -0.00559 -0.00484 -4.85948 Z10 -2.44129 -0.00003 0.00000 0.01927 0.01628 -2.42502 X11 -0.45759 0.00009 0.00000 0.01247 0.01383 -0.44376 Y11 -3.23871 0.00001 0.00000 -0.00409 -0.00594 -3.24464 Z11 -0.07288 0.00006 0.00000 -0.00464 -0.00760 -0.08048 X12 1.80576 -0.00020 0.00000 0.00349 0.00411 1.80987 Y12 -4.89016 -0.00012 0.00000 -0.00471 -0.00667 -4.89683 Z12 -0.73097 0.00005 0.00000 -0.03090 -0.03604 -0.76701 X13 1.38668 0.00005 0.00000 -0.00990 -0.01030 1.37637 Y13 -6.04553 0.00019 0.00000 0.00933 0.00875 -6.03678 Z13 -2.38954 0.00031 0.00000 -0.03693 -0.04276 -2.43230 X14 3.81198 0.00003 0.00000 0.00280 0.00366 3.81564 Y14 -2.95832 0.00014 0.00000 -0.00300 -0.00499 -2.96331 Z14 -1.44961 -0.00017 0.00000 -0.02842 -0.03292 -1.48253 X15 5.32982 -0.00020 0.00000 -0.00421 -0.00403 5.32578 Y15 -3.71616 0.00016 0.00000 0.00302 0.00148 -3.71468 Z15 -2.59542 0.00016 0.00000 -0.04128 -0.04698 -2.64240 X16 2.22755 0.00003 0.00000 -0.00125 -0.00042 2.22713 Y16 -1.03367 -0.00007 0.00000 0.00872 0.00826 -1.02542 Z16 -2.88392 -0.00002 0.00000 -0.00778 -0.01016 -2.89408 X17 2.01300 0.00003 0.00000 -0.00915 -0.00932 2.00368 Y17 -1.80805 0.00012 0.00000 0.02370 0.02474 -1.78331 Z17 -4.78827 0.00029 0.00000 -0.01262 -0.01548 -4.80375 X18 2.94342 -0.00002 0.00000 0.00088 0.00240 2.94582 Y18 1.72884 0.00001 0.00000 0.00980 0.00930 1.73814 Z18 -3.12001 -0.00002 0.00000 0.01093 0.01036 -3.10966 X19 2.01591 0.00007 0.00000 0.00568 0.00674 2.02265 Y19 2.48500 -0.00004 0.00000 0.02238 0.02340 2.50840 Z19 -4.79444 0.00016 0.00000 0.01408 0.01447 -4.77997 X20 4.97027 0.00000 0.00000 0.00154 0.00304 4.97330 Y20 1.96587 0.00001 0.00000 0.01031 0.00941 1.97528 Z20 -3.36957 0.00002 0.00000 0.01791 0.01668 -3.35289 X21 2.06958 0.00005 0.00000 -0.00337 -0.00045 2.06913 Y21 3.29965 -0.00002 0.00000 -0.00499 -0.00699 3.29265 Z21 -0.83256 -0.00001 0.00000 0.01913 0.02009 -0.81246 X22 3.42830 -0.00006 0.00000 -0.01084 -0.00733 3.42097 Y22 3.16467 -0.00001 0.00000 -0.02137 -0.02491 3.13976 Z22 0.69328 -0.00011 0.00000 0.02441 0.02470 0.71797 X23 -0.20113 0.00023 0.00000 0.00278 0.00409 -0.19704 Y23 -1.06961 -0.00022 0.00000 0.00083 0.00014 -1.06947 Z23 -1.69253 0.00001 0.00000 0.00064 -0.00077 -1.69329 X24 -0.29797 0.00004 0.00000 0.03226 0.03462 -0.26336 Y24 -2.60600 -0.00010 0.00000 -0.01259 -0.01598 -2.62198 Z24 1.89492 -0.00029 0.00000 -0.00365 -0.00621 1.88871 X25 -0.49252 -0.00020 0.00000 -0.02792 -0.02455 -0.51707 Y25 1.21979 -0.00002 0.00000 -0.00315 -0.00634 1.21346 Z25 1.72086 0.00003 0.00000 0.00000 0.00045 1.72132 X26 -5.30727 -0.00005 0.00000 0.00325 0.00491 -5.30236 Y26 -0.61162 0.00017 0.00000 -0.00141 -0.00104 -0.61266 Z26 -1.17897 0.00011 0.00000 -0.00240 -0.00136 -1.18033 X27 -7.74796 0.00025 0.00000 0.01560 0.01700 -7.73095 Y27 -4.05052 0.00030 0.00000 0.02252 0.02226 -4.02826 Z27 0.48312 -0.00007 0.00000 0.06678 0.06624 0.54936 X28 -7.77520 -0.00001 0.00000 0.02717 0.02870 -7.74650 Y28 -5.60955 -0.00023 0.00000 0.03444 0.03316 -5.57639 Z28 1.82672 0.00014 0.00000 0.08251 0.08080 1.90753 X29 -9.21845 0.00016 0.00000 0.02692 0.02894 -9.18951 Y29 -2.71989 0.00003 0.00000 0.03263 0.03236 -2.68753 Z29 1.03478 -0.00003 0.00000 0.07221 0.07329 1.10807 X30 -8.19617 0.00010 0.00000 -0.00921 -0.00879 -8.20496 Y30 -4.77303 0.00005 0.00000 0.00653 0.00782 -4.76520 Z30 -1.39618 0.00003 0.00000 0.07784 0.07694 -1.31924 X31 -7.62189 0.00004 0.00000 -0.00373 -0.00089 -7.62279 Y31 3.26538 -0.00002 0.00000 -0.00266 -0.00177 3.26361 Z31 -0.93761 0.00000 0.00000 -0.06271 -0.05777 -0.99537 X32 -9.28723 0.00005 0.00000 -0.00870 -0.00589 -9.29312 Y32 2.25334 0.00001 0.00000 -0.00394 -0.00307 2.25028 Z32 -0.27734 -0.00010 0.00000 -0.07770 -0.07283 -0.35016 X33 -7.64528 0.00004 0.00000 -0.01819 -0.01450 -7.65978 Y33 5.16340 -0.00021 0.00000 0.00067 0.00097 5.16437 Z33 -0.13577 -0.00009 0.00000 -0.07313 -0.06673 -0.20249 X34 -7.71650 -0.00003 0.00000 0.01964 0.02167 -7.69483 Y34 3.41866 0.00000 0.00000 -0.01269 -0.01021 3.40845 Z34 -2.99165 0.00018 0.00000 -0.06379 -0.05870 -3.05036 X35 -2.94627 -0.00014 0.00000 0.00694 0.00778 -2.93848 Y35 -6.69566 -0.00024 0.00000 0.01076 0.00878 -6.68688 Z35 1.00646 0.00010 0.00000 0.02725 0.02271 1.02917 X36 -4.29415 0.00006 0.00000 0.00271 0.00304 -4.29110 Y36 -7.78980 0.00000 0.00000 0.01033 0.00912 -7.78069 Z36 0.49948 0.00004 0.00000 0.03770 0.03289 0.53237 X37 2.05749 0.00003 0.00000 0.01406 0.01754 2.07503 Y37 6.56950 -0.00016 0.00000 0.00181 0.00049 6.56999 Z37 -1.75671 0.00001 0.00000 0.04107 0.04452 -1.71219 X38 2.36321 -0.00013 0.00000 0.01026 0.01114 2.37435 Y38 -6.12973 0.00021 0.00000 -0.01731 -0.02059 -6.15032 Z38 0.80350 -0.00028 0.00000 -0.04402 -0.05034 0.75315 X39 5.49738 -0.00013 0.00000 0.01971 0.02220 5.51957 Y39 -1.61104 -0.00009 0.00000 -0.02584 -0.03061 -1.64165 Z39 1.57457 -0.00021 0.00000 -0.02785 -0.03205 1.54252 X40 -0.76918 0.00063 0.00000 -0.02204 -0.01701 -0.78619 Y40 5.06698 0.00037 0.00000 -0.00618 -0.01034 5.05664 Z40 3.09184 0.00023 0.00000 0.00436 0.00785 3.09969 X41 0.43384 0.00005 0.00000 -0.04252 -0.03676 0.39708 Y41 4.29242 -0.00027 0.00000 -0.02216 -0.02840 4.26402 Z41 5.38791 -0.00026 0.00000 0.00872 0.01112 5.39903 X42 2.45572 -0.00054 0.00000 -0.04330 -0.03774 2.41798 Y42 3.99691 0.00006 0.00000 -0.03504 -0.04166 3.95525 Z42 5.11132 0.00001 0.00000 0.02146 0.02279 5.13411 X43 0.13066 -0.00002 0.00000 -0.04199 -0.03522 0.09544 Y43 5.71831 0.00000 0.00000 -0.02533 -0.03259 5.68571 Z43 6.83790 -0.00006 0.00000 0.01185 0.01546 6.85336 X44 -0.45638 0.00023 0.00000 -0.05822 -0.05273 -0.50911 Y44 2.53351 0.00048 0.00000 -0.01782 -0.02424 2.50928 Z44 5.96934 -0.00030 0.00000 -0.00462 -0.00318 5.96616 X45 -0.09816 -0.00024 0.00000 -0.01454 -0.00927 -0.10743 Y45 6.67191 -0.00056 0.00000 -0.00516 -0.00912 6.66279 Z45 2.55628 0.00037 0.00000 0.01918 0.02360 2.57989 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.080803 0.001800 NO RMS Displacement 0.025645 0.001200 NO Predicted change in Energy=-2.753048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262795 1.316140 0.073180 2 6 0 -1.527353 1.711548 -0.592307 3 1 0 -1.413011 1.551458 -1.667020 4 1 0 -1.644621 2.788006 -0.468363 5 6 0 -2.779899 0.988374 -0.093310 6 1 0 -2.751778 0.943191 1.000031 7 6 0 -2.743135 -1.429231 0.258641 8 1 0 -2.493672 -1.087043 1.270602 9 6 0 -1.607425 -2.351040 -0.220095 10 1 0 -1.757605 -2.571527 -1.283263 11 6 0 -0.234829 -1.716991 -0.042587 12 6 0 0.957740 -2.591291 -0.405886 13 1 0 0.728346 -3.194524 -1.287116 14 6 0 2.019152 -1.568117 -0.784522 15 1 0 2.818282 -1.965725 -1.398296 16 6 0 1.178547 -0.542628 -1.531479 17 1 0 1.060302 -0.943685 -2.542035 18 6 0 1.558863 0.919784 -1.645560 19 1 0 1.070338 1.327389 -2.529450 20 1 0 2.631759 1.045275 -1.774272 21 6 0 1.094936 1.742398 -0.429937 22 1 0 1.810298 1.661488 0.379935 23 8 0 -0.104268 -0.565937 -0.896052 24 1 0 -0.139362 -1.387492 0.999460 25 1 0 -0.273622 0.642133 0.910882 26 8 0 -2.805890 -0.324207 -0.624602 27 6 0 -4.091045 -2.131662 0.290708 28 1 0 -4.099273 -2.950898 1.009420 29 1 0 -4.862881 -1.422181 0.586364 30 1 0 -4.341877 -2.521636 -0.698112 31 6 0 -4.033806 1.727026 -0.526728 32 1 0 -4.917705 1.190795 -0.185297 33 1 0 -4.053380 2.732866 -0.107156 34 1 0 -4.071928 1.803674 -1.614179 35 8 0 -1.554979 -3.538545 0.544611 36 1 0 -2.270755 -4.117363 0.281719 37 17 0 1.098059 3.476687 -0.906052 38 1 0 1.256452 -3.254610 0.398551 39 35 0 2.920832 -0.868724 0.816264 40 8 0 -0.416034 2.675859 1.640283 41 6 0 0.210127 2.256421 2.857043 42 1 0 1.279541 2.093029 2.716853 43 1 0 0.050502 3.008750 3.626642 44 1 0 -0.269407 1.327851 3.157154 45 1 0 -0.056848 3.525799 1.365218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482676 0.000000 3 H 2.099206 1.092571 0.000000 4 H 2.090239 1.089897 1.737662 0.000000 5 C 2.543808 1.529983 2.159168 2.160601 0.000000 6 H 2.682010 2.150611 3.045562 2.604865 1.094636 7 C 3.704530 3.473720 3.789711 4.418185 2.443366 8 H 3.490834 3.498044 4.093793 4.331385 2.499908 9 C 3.916918 4.080389 4.166639 5.145174 3.541533 10 H 4.380450 4.344555 4.155120 5.422307 3.890239 11 C 3.035468 3.705090 3.835317 4.739599 3.714695 12 C 4.121556 4.972410 4.936931 5.976036 5.184751 13 H 4.814442 5.444307 5.220545 6.487834 5.588344 14 C 3.776489 4.834340 4.721260 5.700789 5.481269 15 H 4.735918 5.749478 5.508778 6.586367 6.462919 16 C 2.847352 3.644893 3.334628 4.493730 4.481248 17 H 3.700911 4.188993 3.620590 5.053933 4.947348 18 C 2.535667 3.355736 3.038340 3.890804 4.608584 19 H 2.924218 3.263143 2.638374 3.708434 4.568811 20 H 3.444546 4.374835 4.077732 4.798952 5.667003 21 C 1.509389 2.627493 2.802968 2.932566 3.961845 22 H 2.123930 3.476734 3.819928 3.731637 4.663363 23 O 2.122912 2.702660 2.605871 3.715446 3.196761 24 H 2.860569 3.750239 4.167701 4.674943 3.716359 25 H 1.075243 2.230486 2.961529 2.895984 2.722078 26 O 3.105635 2.404162 2.558294 3.325482 1.416268 27 C 5.156564 4.703455 4.956807 5.546558 3.406053 28 H 5.814011 5.560458 5.886471 6.414373 4.298212 29 H 5.377968 4.726019 5.081522 5.403269 3.257536 30 H 5.653523 5.084543 5.109514 5.959888 3.889181 31 C 3.840474 2.507358 2.863504 2.614821 1.518466 32 H 4.663765 3.454175 3.822101 3.652984 2.149337 33 H 4.050700 2.767539 3.286403 2.436316 2.159907 34 H 4.194564 2.743642 2.671375 2.858955 2.155713 35 O 5.045785 5.371854 5.551540 6.407760 4.732902 36 H 5.796408 5.940771 6.055480 6.974151 5.144747 37 Cl 2.734737 3.179142 3.254390 2.861494 4.678762 38 H 4.827600 5.778762 5.872896 6.758769 5.876816 39 Br 3.932084 5.331813 5.550331 5.988764 6.064196 40 O 2.080416 2.673833 3.632697 2.443029 3.382426 41 C 2.976185 3.900479 4.857848 3.844606 4.387799 42 H 3.157746 4.355998 5.173149 4.379419 5.059282 43 H 3.948440 4.687418 5.682290 4.437481 5.092262 44 H 3.084004 3.973425 4.962911 4.143385 4.121084 45 H 2.567950 3.047260 3.864151 2.535228 3.997604 6 7 8 9 10 6 H 0.000000 7 C 2.485583 0.000000 8 H 2.064384 1.096992 0.000000 9 C 3.694619 1.539077 2.145996 0.000000 10 H 4.307558 2.157214 3.044291 1.096127 0.000000 11 C 3.807710 2.542665 2.687689 1.522349 2.142045 12 C 5.313162 3.935537 4.121360 2.583081 2.853643 13 H 5.870519 4.190084 4.622207 2.702929 2.562830 14 C 5.679179 4.877177 4.982022 3.752813 3.939476 15 H 6.726020 5.827747 6.009322 4.596032 4.617248 16 C 4.905472 4.401157 4.651154 3.570955 3.577573 17 H 5.535205 4.748228 5.214162 3.806418 3.489266 18 C 5.057799 5.258426 5.380929 4.770286 4.829024 19 H 5.216648 5.469460 5.742129 5.102390 4.975118 20 H 6.057199 6.256629 6.331515 5.649877 5.708666 21 C 4.180999 5.026347 4.876031 4.909483 5.241669 22 H 4.659722 5.504636 5.183808 5.304833 5.780534 23 O 3.589138 3.007028 3.267292 2.429608 2.627898 24 H 3.500972 2.707433 2.388841 2.137978 3.038334 25 H 2.497968 3.288535 2.836912 3.466587 4.164623 26 O 2.061228 1.416028 2.066688 2.389141 2.565770 27 C 3.428046 1.520295 2.145465 2.545076 2.848825 28 H 4.120650 2.172153 2.473889 2.842682 3.299049 29 H 3.197320 2.144941 2.488704 3.480107 3.802530 30 H 4.173384 2.159791 3.057737 2.781157 2.650161 31 C 2.142192 3.499228 3.677145 4.755205 4.922498 32 H 2.481441 3.433711 3.630996 4.848068 5.034563 33 H 2.474463 4.378767 4.350013 5.642832 5.898338 34 H 3.052429 3.965454 4.378254 5.027812 4.960643 35 O 4.661083 2.437765 2.723613 1.413398 2.077813 36 H 5.133864 2.729419 3.195374 1.952363 2.258783 37 Cl 4.987284 6.338716 6.202096 6.461624 6.699104 38 H 5.835171 4.398668 4.418398 3.066097 3.518471 39 Br 5.957795 5.718885 5.437917 4.876107 5.403270 40 O 2.977878 4.916920 4.314241 5.490914 6.154835 41 C 3.734427 5.390499 4.583239 5.831035 6.657566 42 H 4.530026 5.884815 5.142143 6.058877 6.854434 43 H 4.361008 6.232457 5.366495 6.802460 7.649569 44 H 3.311089 4.703426 3.786575 5.170140 6.094029 45 H 3.750450 5.743951 5.217794 6.281301 6.861807 11 12 13 14 15 11 C 0.000000 12 C 1.522697 0.000000 13 H 2.158625 1.092281 0.000000 14 C 2.377617 1.522119 2.136347 0.000000 15 H 3.349822 2.199507 2.426961 1.083245 0.000000 16 C 2.365071 2.347922 2.700916 1.521904 2.175242 17 H 2.919351 2.699677 2.598324 2.097180 2.333067 18 C 3.569236 3.771709 4.212573 2.672622 3.158075 19 H 4.142005 4.458504 4.701920 3.511265 3.896077 20 H 4.341219 4.230772 4.672922 2.860893 3.040110 21 C 3.726350 4.335926 5.024175 3.455346 4.202120 22 H 3.971800 4.408004 5.246955 3.439466 4.163510 23 O 1.438880 2.338842 2.784896 2.350684 3.279169 24 H 1.097062 2.151223 3.040841 2.806136 3.851136 25 H 2.544813 3.702048 4.533770 3.607826 4.657585 26 O 2.981433 4.399138 4.600920 4.985370 5.909695 27 C 3.892742 5.117297 5.181287 6.229623 7.114708 28 H 4.190844 5.263629 5.351574 6.524219 7.390550 29 H 4.679888 6.019219 6.157349 7.018760 7.952017 30 H 4.236155 5.308124 5.148482 6.432679 7.215759 31 C 5.150522 6.601363 6.890424 6.896573 7.832442 32 H 5.514065 6.990972 7.233459 7.489369 8.442777 33 H 5.864020 7.317596 7.706566 7.472143 8.423986 34 H 5.439515 6.787728 6.937693 7.011317 7.856843 35 O 2.325006 2.848594 2.947397 4.292271 5.037267 36 H 3.164167 3.636602 3.508202 5.102825 5.774971 37 Cl 5.431064 6.090173 6.692305 5.129642 5.728989 38 H 2.186959 1.084592 1.767478 2.196731 2.707249 39 Br 3.378665 2.883508 3.826297 1.965882 2.473500 40 O 4.707656 5.815233 6.658879 5.460874 6.421687 41 C 4.939013 5.891175 6.866980 5.582173 6.537347 42 H 4.942072 5.638963 6.655359 5.119633 5.981276 43 H 5.989765 6.960231 7.942613 6.654447 7.593155 44 H 4.417081 5.436986 6.418640 5.400088 6.413548 45 H 5.431431 6.448642 7.267334 5.905856 6.786768 16 17 18 19 20 16 C 0.000000 17 H 1.093642 0.000000 18 C 1.515356 2.127146 0.000000 19 H 2.122409 2.271132 1.089063 0.000000 20 H 2.166151 2.648566 1.087851 1.757247 0.000000 21 C 2.538055 3.417192 1.539370 2.140278 2.157555 22 H 2.985086 3.985892 2.171630 3.020543 2.386447 23 O 1.431755 2.051384 2.352687 2.762675 3.294407 24 H 2.975959 3.765415 3.899183 4.613802 4.614224 25 H 3.078567 4.027010 3.157608 3.756552 3.976659 26 O 4.092172 4.359787 4.651983 4.623999 5.724094 27 C 5.797758 5.997674 6.706856 6.823357 7.717070 28 H 6.333350 6.577458 7.351572 7.586318 8.308137 29 H 6.462021 6.715648 7.190625 7.243723 8.235932 30 H 5.923348 5.922290 6.896359 6.889185 7.906490 31 C 5.773168 6.094596 5.760328 5.497535 6.815491 32 H 6.479294 6.771025 6.644679 6.431981 7.716245 33 H 6.334873 6.752437 6.095181 5.839124 7.093542 34 H 5.751475 5.894802 5.699830 5.244757 6.748350 35 O 4.556076 4.806285 5.862556 6.326093 6.627020 36 H 5.288109 5.398310 6.614623 6.979320 7.410437 37 Cl 4.068480 4.713551 2.701289 2.693635 3.002967 38 H 3.329554 3.745116 4.657833 5.440822 5.010153 39 Br 2.941733 3.839970 3.333811 4.409199 3.233857 40 O 4.791808 5.724723 4.216727 4.627564 4.858708 41 C 5.294491 6.333524 4.886627 5.533296 5.364724 42 H 5.000521 6.076644 4.526055 5.306002 4.805881 43 H 6.363252 7.395540 5.868138 6.462546 6.299841 44 H 5.251528 6.277640 5.155110 5.842293 5.728489 45 H 5.144817 6.040773 4.297280 4.612156 4.820582 21 22 23 24 25 21 C 0.000000 22 H 1.083597 0.000000 23 O 2.642681 3.202363 0.000000 24 H 3.655527 3.671684 2.066193 0.000000 25 H 2.209373 2.379855 2.180166 2.035989 0.000000 26 O 4.418732 5.124576 2.725965 3.298261 3.115110 27 C 6.513222 7.015825 4.444580 4.083126 4.759336 28 H 7.146928 7.522858 5.027816 4.257374 5.249304 29 H 6.822243 7.354110 5.057184 4.741675 5.042618 30 H 6.914683 7.517311 4.671325 4.672169 5.398981 31 C 5.129678 5.914379 4.564576 5.214995 4.169256 32 H 6.042844 6.768092 5.173051 5.557318 4.803139 33 H 5.252654 5.980621 5.205761 5.789775 4.437808 34 H 5.301195 6.212672 4.676868 5.699099 4.706617 35 O 5.988334 6.196172 3.607834 2.614935 4.387949 36 H 6.794934 7.075292 4.323591 3.536973 5.199729 37 Cl 1.798459 2.335807 4.217641 5.368653 3.635582 38 H 5.067796 4.947232 3.279712 2.407388 4.217607 39 Br 3.421238 2.797435 3.489260 3.109256 3.534993 40 O 2.727672 2.752087 4.127885 4.122866 2.165260 41 C 3.442578 3.008414 4.706407 4.104980 2.574390 42 H 3.171641 2.434977 4.694476 4.132403 2.789076 43 H 4.376108 3.931043 5.766897 5.124947 3.616806 44 H 3.860118 3.485604 4.476850 3.470684 2.348610 45 H 2.780235 2.816500 4.675242 4.927577 2.927275 26 27 28 29 30 26 O 0.000000 27 C 2.399231 0.000000 28 H 3.352965 1.089845 0.000000 29 H 2.627393 1.089269 1.760411 0.000000 30 H 2.682042 1.092136 1.777298 1.769216 0.000000 31 C 2.392680 3.944737 4.924125 3.441488 4.263263 32 H 2.635903 3.456685 4.387573 2.725089 3.791662 33 H 3.342107 4.880916 5.792583 4.289600 5.295493 34 H 2.666457 4.372165 5.430467 3.984236 4.429487 35 O 3.641951 2.911257 2.652322 3.927207 3.216406 36 H 3.936473 2.693798 2.287721 3.751791 2.792125 37 Cl 5.455899 7.733862 8.484995 7.858691 8.100372 38 H 5.112409 5.465196 5.398999 6.390563 5.751626 39 Br 5.930257 7.144064 7.324933 7.806751 7.600816 40 O 4.454382 6.199945 6.754601 6.138332 6.920570 41 C 5.279949 6.658936 7.007197 6.665095 7.495979 42 H 5.805093 7.251027 7.568895 7.390874 8.034766 43 H 6.110701 7.396263 7.719319 7.281330 8.281405 44 H 4.844040 5.898276 6.130932 5.938993 6.801958 45 H 5.132170 7.031087 7.642996 6.941690 7.693521 31 32 33 34 35 31 C 0.000000 32 H 1.088759 0.000000 33 H 1.090017 1.769504 0.000000 34 H 1.090816 1.769933 1.770554 0.000000 35 O 5.917650 5.848705 6.782138 6.287664 0.000000 36 H 6.157826 5.949873 7.089049 6.472815 0.957329 37 Cl 5.435185 6.475663 5.265818 5.479889 7.639143 38 H 7.325275 7.630381 8.018723 7.617674 2.829504 39 Br 7.543775 8.166236 7.903404 7.870671 5.218680 40 O 4.322556 5.079685 4.035725 4.971699 6.412215 41 C 5.453543 6.056901 5.214496 6.207479 6.484178 42 H 6.235898 6.902344 6.068316 6.890558 6.668415 43 H 5.964467 6.520654 5.555106 6.775902 7.412392 44 H 5.282142 5.726905 5.191169 6.119738 5.670969 45 H 4.757230 5.611085 4.332308 5.288042 7.267925 36 37 38 39 40 36 H 0.000000 37 Cl 8.392217 0.000000 38 H 3.633067 6.858384 0.000000 39 Br 6.147517 5.017118 2.938894 0.000000 40 O 7.171719 3.068816 6.285664 4.937383 0.000000 41 C 7.308364 4.054424 6.124577 4.612942 1.431262 42 H 7.556682 3.882381 5.828576 3.883048 2.091331 43 H 8.207206 4.675645 7.148746 5.583173 2.067388 44 H 6.474865 4.795530 5.562112 4.525742 2.034582 45 H 8.030770 2.548507 6.973746 5.336643 0.962847 41 42 43 44 45 41 C 0.000000 42 H 1.090870 0.000000 43 H 1.088008 1.782357 0.000000 44 H 1.087319 1.782864 1.774312 0.000000 45 H 1.976901 2.380269 2.322262 2.843799 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035895 1.309536 0.074460 2 6 0 -1.152214 1.960705 -0.527788 3 1 0 -1.119858 1.799802 -1.607962 4 1 0 -1.046229 3.036599 -0.389610 5 6 0 -2.500758 1.493221 0.023335 6 1 0 -2.433900 1.424273 1.113750 7 6 0 -2.932705 -0.888929 0.353215 8 1 0 -2.575328 -0.621061 1.355173 9 6 0 -2.026608 -2.010193 -0.185774 10 1 0 -2.264733 -2.177726 -1.242525 11 6 0 -0.548455 -1.665769 -0.067516 12 6 0 0.427903 -2.753837 -0.493471 13 1 0 0.043747 -3.283750 -1.367939 14 6 0 1.654688 -1.956412 -0.912943 15 1 0 2.330204 -2.494614 -1.566730 16 6 0 1.003950 -0.771028 -1.611225 17 1 0 0.763297 -1.122764 -2.618410 18 6 0 1.663628 0.587943 -1.730920 19 1 0 1.227876 1.100130 -2.587567 20 1 0 2.733179 0.499203 -1.908698 21 6 0 1.427831 1.465211 -0.488157 22 1 0 2.147673 1.229168 0.286630 23 8 0 -0.228217 -0.549156 -0.916632 24 1 0 -0.343016 -1.380152 0.971600 25 1 0 -0.072438 0.636716 0.906159 26 8 0 -2.812208 0.221653 -0.516970 27 6 0 -4.391099 -1.308929 0.442576 28 1 0 -4.531198 -2.122482 1.154100 29 1 0 -4.991600 -0.465059 0.779900 30 1 0 -4.758350 -1.623746 -0.536597 31 6 0 -3.599529 2.474515 -0.344772 32 1 0 -4.556825 2.119430 0.033242 33 1 0 -3.398967 3.456583 0.083542 34 1 0 -3.669622 2.576183 -1.428576 35 8 0 -2.178935 -3.197463 0.565811 36 1 0 -3.006924 -3.617256 0.331961 37 17 0 1.756669 3.172086 -0.949567 38 1 0 0.623211 -3.477328 0.290592 39 35 0 2.747942 -1.478892 0.649575 40 8 0 0.227166 2.644959 1.658187 41 6 0 0.809996 2.087928 2.840784 42 1 0 1.817857 1.717046 2.649321 43 1 0 0.838262 2.843436 3.623197 44 1 0 0.168198 1.268534 3.155351 45 1 0 0.736549 3.410874 1.373626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2777980 0.2290670 0.1554140 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4043528463 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3575815169 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.29D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000452 0.001190 -0.008828 Ang= -1.02 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23268675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 4.83D-15 for 2543 499. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2023 602. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72699137 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013220 0.000044099 -0.000017974 2 6 -0.000054892 0.000026817 0.000073131 3 1 -0.000005438 0.000022437 0.000030735 4 1 -0.000001894 -0.000035691 0.000018745 5 6 -0.000045716 -0.000003037 0.000128746 6 1 -0.000011766 0.000060241 -0.000190411 7 6 -0.000191554 0.000041183 0.000211248 8 1 -0.000056042 -0.000185052 -0.000472467 9 6 -0.000033382 0.000013689 -0.000017113 10 1 0.000011813 0.000037376 0.000166760 11 6 0.000017128 -0.000032973 0.000038880 12 6 -0.000213518 -0.000084380 0.000058491 13 1 0.000052878 0.000133803 0.000242334 14 6 0.000060953 0.000097105 -0.000141656 15 1 -0.000148153 0.000118119 0.000144801 16 6 -0.000007788 0.000006325 -0.000022214 17 1 0.000024298 0.000075894 0.000237985 18 6 -0.000064613 0.000059074 0.000017849 19 1 0.000048631 -0.000066739 0.000138846 20 1 0.000019368 0.000014257 0.000006533 21 6 0.000121990 0.000018489 -0.000015401 22 1 -0.000046834 0.000028829 -0.000178799 23 8 0.000180906 -0.000192963 -0.000017150 24 1 0.000031157 -0.000050235 -0.000295797 25 1 -0.000186853 0.000025990 0.000033740 26 8 -0.000096237 -0.000083606 0.000194177 27 6 0.000345514 0.000022004 -0.000236532 28 1 0.000071289 0.000124702 -0.000150160 29 1 0.000095989 0.000018163 -0.000066478 30 1 0.000140636 0.000169894 0.000414461 31 6 0.000068958 -0.000159304 0.000027634 32 1 0.000051954 -0.000005927 -0.000047801 33 1 0.000047475 0.000015302 -0.000004262 34 1 -0.000021131 -0.000033227 -0.000039412 35 8 -0.000251069 -0.000282873 -0.000090289 36 1 0.000291796 0.000207875 0.000119810 37 17 0.000008086 -0.000302191 0.000012654 38 1 -0.000106330 0.000169809 -0.000197062 39 35 -0.000155022 -0.000064425 -0.000232125 40 8 0.000360495 0.000193165 0.000233025 41 6 -0.000001287 -0.000149029 -0.000149231 42 1 -0.000337981 0.000055598 -0.000050032 43 1 -0.000045574 -0.000017665 -0.000014764 44 1 0.000168250 0.000305387 -0.000127500 45 1 -0.000149711 -0.000356312 0.000224044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472467 RMS 0.000145153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 42 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 13 14 15 16 17 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05300 0.00003 0.00057 0.00077 0.00159 Eigenvalues --- 0.00182 0.00269 0.00274 0.00306 0.00333 Eigenvalues --- 0.00412 0.00415 0.00521 0.00613 0.00702 Eigenvalues --- 0.00784 0.00862 0.00960 0.01117 0.01279 Eigenvalues --- 0.01377 0.01599 0.01761 0.01891 0.02177 Eigenvalues --- 0.02402 0.02545 0.02657 0.02924 0.03157 Eigenvalues --- 0.03209 0.03377 0.04049 0.04129 0.04252 Eigenvalues --- 0.04609 0.04920 0.04969 0.05046 0.05163 Eigenvalues --- 0.05386 0.05573 0.05664 0.05761 0.05928 Eigenvalues --- 0.06142 0.06155 0.06341 0.06428 0.06514 Eigenvalues --- 0.06844 0.07112 0.07408 0.07961 0.08259 Eigenvalues --- 0.09083 0.09304 0.09599 0.09898 0.10093 Eigenvalues --- 0.10530 0.10808 0.11249 0.11339 0.11793 Eigenvalues --- 0.12762 0.13066 0.13439 0.13455 0.14103 Eigenvalues --- 0.14853 0.14944 0.15840 0.16229 0.17502 Eigenvalues --- 0.18172 0.18545 0.19168 0.19275 0.19620 Eigenvalues --- 0.20964 0.23667 0.24149 0.25432 0.27694 Eigenvalues --- 0.29749 0.31002 0.32371 0.34587 0.35871 Eigenvalues --- 0.38181 0.40628 0.44461 0.49084 0.49857 Eigenvalues --- 0.51511 0.53048 0.57169 0.58532 0.61197 Eigenvalues --- 0.63571 0.65953 0.67491 0.68476 0.72855 Eigenvalues --- 0.73211 0.73542 0.75725 0.76737 0.78912 Eigenvalues --- 0.80999 0.81024 0.81988 0.83595 0.84042 Eigenvalues --- 0.84210 0.84889 0.85434 0.86252 0.87429 Eigenvalues --- 0.87845 0.89079 0.91096 0.92022 0.93019 Eigenvalues --- 0.95588 0.98911 1.18763 1.20411 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54346 0.45142 -0.26778 -0.21604 -0.21139 Z43 Z45 X4 Z23 Z3 1 -0.19724 -0.16383 -0.14815 -0.13728 0.13064 RFO step: Lambda0=1.693824743D-08 Lambda=-4.12789234D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 TrRot= 0.001764 -0.000925 -0.001127 -0.871116 0.000709 0.871009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49661 0.00001 0.00000 -0.00817 -0.00607 -0.50269 Y1 2.48714 0.00004 0.00000 -0.00081 -0.00175 2.48539 Z1 0.13829 -0.00002 0.00000 0.00004 0.00049 0.13878 X2 -2.88628 -0.00005 0.00000 -0.00044 0.00116 -2.88512 Y2 3.23436 0.00003 0.00000 0.00644 0.00643 3.24079 Z2 -1.11930 0.00007 0.00000 -0.00987 -0.00793 -1.12722 X3 -2.67020 -0.00001 0.00000 0.01012 0.01075 -2.65945 Y3 2.93183 0.00002 0.00000 0.01176 0.01284 2.94467 Z3 -3.15021 0.00003 0.00000 -0.00953 -0.00784 -3.15805 X4 -3.10788 0.00000 0.00000 0.00208 0.00401 -3.10387 Y4 5.26857 -0.00004 0.00000 0.00625 0.00614 5.27471 Z4 -0.88508 0.00002 0.00000 -0.00520 -0.00204 -0.88712 X5 -5.25325 -0.00005 0.00000 -0.00793 -0.00605 -5.25930 Y5 1.86776 0.00000 0.00000 0.00942 0.00916 1.87692 Z5 -0.17633 0.00013 0.00000 -0.02472 -0.02242 -0.19875 X6 -5.20011 -0.00001 0.00000 -0.03096 -0.02815 -5.22826 Y6 1.78237 0.00006 0.00000 0.02999 0.02862 1.81099 Z6 1.88979 -0.00019 0.00000 -0.02375 -0.02150 1.86828 X7 -5.18377 -0.00019 0.00000 0.01839 0.02010 -5.16368 Y7 -2.70086 0.00004 0.00000 0.01756 0.01691 -2.68395 Z7 0.48876 0.00021 0.00000 0.02012 0.01990 0.50866 X8 -4.71236 -0.00006 0.00000 0.04142 0.04406 -4.66829 Y8 -2.05421 -0.00019 0.00000 0.03686 0.03513 -2.01909 Z8 2.40109 -0.00047 0.00000 0.00738 0.00729 2.40838 X9 -3.03759 -0.00003 0.00000 0.00604 0.00715 -3.03045 Y9 -4.44282 0.00001 0.00000 0.00433 0.00394 -4.43888 Z9 -0.41592 -0.00002 0.00000 0.01693 0.01478 -0.40114 X10 -3.32139 0.00001 0.00000 -0.00995 -0.00980 -3.33120 Y10 -4.85948 0.00004 0.00000 -0.00905 -0.00831 -4.86779 Z10 -2.42502 0.00017 0.00000 0.02244 0.02020 -2.40482 X11 -0.44376 0.00002 0.00000 0.01068 0.01206 -0.43170 Y11 -3.24464 -0.00003 0.00000 -0.00093 -0.00176 -3.24640 Z11 -0.08048 0.00004 0.00000 -0.00677 -0.00946 -0.08994 X12 1.80987 -0.00021 0.00000 0.00342 0.00429 1.81416 Y12 -4.89683 -0.00008 0.00000 -0.00224 -0.00293 -4.89976 Z12 -0.76701 0.00006 0.00000 -0.02480 -0.02942 -0.79643 X13 1.37637 0.00005 0.00000 -0.00623 -0.00623 1.37014 Y13 -6.03678 0.00013 0.00000 0.00618 0.00644 -6.03033 Z13 -2.43230 0.00024 0.00000 -0.02804 -0.03306 -2.46536 X14 3.81564 0.00006 0.00000 0.00224 0.00299 3.81864 Y14 -2.96331 0.00010 0.00000 -0.00064 -0.00116 -2.96447 Z14 -1.48253 -0.00014 0.00000 -0.02426 -0.02874 -1.51127 X15 5.32578 -0.00015 0.00000 -0.00179 -0.00164 5.32414 Y15 -3.71468 0.00012 0.00000 0.00371 0.00366 -3.71102 Z15 -2.64240 0.00014 0.00000 -0.03233 -0.03791 -2.68030 X16 2.22713 -0.00001 0.00000 -0.00158 -0.00125 2.22588 Y16 -1.02542 0.00001 0.00000 0.00673 0.00715 -1.01827 Z16 -2.89408 -0.00002 0.00000 -0.01084 -0.01354 -2.90761 X17 2.00368 0.00002 0.00000 -0.00464 -0.00527 1.99841 Y17 -1.78331 0.00008 0.00000 0.01706 0.01853 -1.76477 Z17 -4.80375 0.00024 0.00000 -0.01456 -0.01756 -4.82131 X18 2.94582 -0.00006 0.00000 -0.00318 -0.00264 2.94318 Y18 1.73814 0.00006 0.00000 0.00821 0.00866 1.74680 Z18 -3.10966 0.00002 0.00000 0.00290 0.00138 -3.10828 X19 2.02265 0.00005 0.00000 -0.00452 -0.00466 2.01798 Y19 2.50840 -0.00007 0.00000 0.01636 0.01781 2.52621 Z19 -4.77997 0.00014 0.00000 0.00737 0.00670 -4.77327 X20 4.97330 0.00002 0.00000 -0.00345 -0.00300 4.97031 Y20 1.97528 0.00001 0.00000 0.01117 0.01153 1.98681 Z20 -3.35289 0.00001 0.00000 0.00331 0.00099 -3.35190 X21 2.06913 0.00012 0.00000 -0.00275 -0.00100 2.06813 Y21 3.29265 0.00002 0.00000 -0.00386 -0.00457 3.28808 Z21 -0.81246 -0.00002 0.00000 0.01101 0.01072 -0.80174 X22 3.42097 -0.00005 0.00000 -0.00546 -0.00303 3.41794 Y22 3.13976 0.00003 0.00000 -0.01661 -0.01830 3.12146 Z22 0.71797 -0.00018 0.00000 0.01193 0.01094 0.72891 X23 -0.19704 0.00018 0.00000 0.00032 0.00119 -0.19585 Y23 -1.06947 -0.00019 0.00000 -0.00089 -0.00087 -1.07034 Z23 -1.69329 -0.00002 0.00000 -0.00732 -0.00894 -1.70223 X24 -0.26336 0.00003 0.00000 0.02918 0.03152 -0.23183 Y24 -2.62198 -0.00005 0.00000 -0.00290 -0.00482 -2.62680 Z24 1.88871 -0.00030 0.00000 -0.00781 -0.01026 1.87845 X25 -0.51707 -0.00019 0.00000 -0.02132 -0.01864 -0.53571 Y25 1.21346 0.00003 0.00000 -0.00575 -0.00755 1.20590 Z25 1.72132 0.00003 0.00000 -0.00426 -0.00449 1.71683 X26 -5.30236 -0.00010 0.00000 0.00506 0.00622 -5.29614 Y26 -0.61266 -0.00008 0.00000 -0.00017 0.00012 -0.61255 Z26 -1.18033 0.00019 0.00000 -0.00114 -0.00018 -1.18050 X27 -7.73095 0.00035 0.00000 0.01682 0.01843 -7.71253 Y27 -4.02826 0.00002 0.00000 0.02407 0.02364 -4.00462 Z27 0.54936 -0.00024 0.00000 0.06073 0.06096 0.61031 X28 -7.74650 0.00007 0.00000 0.02722 0.02930 -7.71721 Y28 -5.57639 0.00012 0.00000 0.03818 0.03701 -5.53938 Z28 1.90753 -0.00015 0.00000 0.07629 0.07568 1.98321 X29 -9.18951 0.00010 0.00000 0.02560 0.02761 -9.16190 Y29 -2.68753 0.00002 0.00000 0.03348 0.03290 -2.65463 Z29 1.10807 -0.00007 0.00000 0.06134 0.06296 1.17103 X30 -8.20496 0.00014 0.00000 -0.00390 -0.00321 -8.20817 Y30 -4.76520 0.00017 0.00000 0.00639 0.00703 -4.75818 Z30 -1.31924 0.00041 0.00000 0.07352 0.07356 -1.24568 X31 -7.62279 0.00007 0.00000 -0.00112 0.00051 -7.62228 Y31 3.26361 -0.00016 0.00000 -0.00282 -0.00235 3.26125 Z31 -0.99537 0.00003 0.00000 -0.06414 -0.06001 -1.05539 X32 -9.29312 0.00005 0.00000 -0.00620 -0.00439 -9.29750 Y32 2.25028 -0.00001 0.00000 0.00303 0.00333 2.25360 Z32 -0.35016 -0.00005 0.00000 -0.06792 -0.06358 -0.41374 X33 -7.65978 0.00005 0.00000 -0.01027 -0.00808 -7.66786 Y33 5.16437 0.00002 0.00000 0.00620 0.00625 5.17062 Z33 -0.20249 0.00000 0.00000 -0.08626 -0.08108 -0.28358 X34 -7.69483 -0.00002 0.00000 0.01690 0.01761 -7.67722 Y34 3.40845 -0.00003 0.00000 -0.02653 -0.02494 3.38351 Z34 -3.05036 -0.00004 0.00000 -0.06680 -0.06259 -3.11294 X35 -2.93848 -0.00025 0.00000 0.01126 0.01279 -2.92569 Y35 -6.68688 -0.00028 0.00000 0.01443 0.01324 -6.67364 Z35 1.02917 -0.00009 0.00000 0.03196 0.02855 1.05771 X36 -4.29110 0.00029 0.00000 0.00732 0.00852 -4.28259 Y36 -7.78069 0.00021 0.00000 0.01273 0.01195 -7.76874 Z36 0.53237 0.00012 0.00000 0.04833 0.04495 0.57732 X37 2.07503 0.00001 0.00000 0.00922 0.01092 2.08596 Y37 6.56999 -0.00030 0.00000 0.00056 0.00033 6.57031 Z37 -1.71219 0.00001 0.00000 0.02833 0.02982 -1.68237 X38 2.37435 -0.00011 0.00000 0.00870 0.01013 2.38448 Y38 -6.15032 0.00017 0.00000 -0.00955 -0.01112 -6.16144 Z38 0.75315 -0.00020 0.00000 -0.03282 -0.03838 0.71477 X39 5.51957 -0.00016 0.00000 0.01236 0.01464 5.53422 Y39 -1.64165 -0.00006 0.00000 -0.01526 -0.01760 -1.65925 Z39 1.54252 -0.00023 0.00000 -0.02347 -0.02802 1.51449 X40 -0.78619 0.00036 0.00000 -0.01353 -0.00980 -0.79600 Y40 5.05664 0.00019 0.00000 -0.01302 -0.01554 5.04110 Z40 3.09969 0.00023 0.00000 0.01042 0.01239 3.11208 X41 0.39708 0.00000 0.00000 -0.04346 -0.03877 0.35831 Y41 4.26402 -0.00015 0.00000 -0.03874 -0.04264 4.22138 Z41 5.39903 -0.00015 0.00000 0.01661 0.01762 5.41664 X42 2.41798 -0.00034 0.00000 -0.04585 -0.04131 2.37667 Y42 3.95525 0.00006 0.00000 -0.06510 -0.06908 3.88617 Z42 5.13411 -0.00005 0.00000 0.03207 0.03197 5.16608 X43 0.09544 -0.00005 0.00000 -0.03607 -0.03056 0.06488 Y43 5.68571 -0.00002 0.00000 -0.04055 -0.04521 5.64050 Z43 6.85336 -0.00001 0.00000 0.01974 0.02165 6.87500 X44 -0.50911 0.00017 0.00000 -0.07194 -0.06719 -0.57629 Y44 2.50928 0.00031 0.00000 -0.02889 -0.03299 2.47628 Z44 5.96616 -0.00013 0.00000 0.00172 0.00221 5.96836 X45 -0.10743 -0.00015 0.00000 0.00113 0.00480 -0.10263 Y45 6.66279 -0.00036 0.00000 -0.01292 -0.01525 6.64755 Z45 2.57989 0.00022 0.00000 0.03073 0.03326 2.61315 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.081084 0.001800 NO RMS Displacement 0.025720 0.001200 NO Predicted change in Energy=-1.757801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266010 1.315211 0.073439 2 6 0 -1.526740 1.714952 -0.596500 3 1 0 -1.407321 1.558251 -1.671171 4 1 0 -1.642499 2.791257 -0.469444 5 6 0 -2.783102 0.993223 -0.105176 6 1 0 -2.766676 0.958334 0.988652 7 6 0 -2.732501 -1.420283 0.269172 8 1 0 -2.470354 -1.068455 1.274459 9 6 0 -1.603643 -2.348952 -0.212276 10 1 0 -1.762793 -2.575924 -1.272574 11 6 0 -0.228448 -1.717921 -0.047595 12 6 0 0.960012 -2.592841 -0.421453 13 1 0 0.725048 -3.191114 -1.304611 14 6 0 2.020736 -1.568729 -0.799730 15 1 0 2.817412 -1.963787 -1.418354 16 6 0 1.177884 -0.538846 -1.538642 17 1 0 1.057515 -0.933878 -2.551327 18 6 0 1.557465 0.924365 -1.644831 19 1 0 1.067870 1.336813 -2.525907 20 1 0 2.630172 1.051375 -1.773749 21 6 0 1.094405 1.739978 -0.424263 22 1 0 1.808696 1.651803 0.385723 23 8 0 -0.103639 -0.566399 -0.900780 24 1 0 -0.122680 -1.390043 0.994033 25 1 0 -0.283488 0.638137 0.908506 26 8 0 -2.802597 -0.324145 -0.624696 27 6 0 -4.081293 -2.119152 0.322965 28 1 0 -4.083770 -2.931314 1.049469 29 1 0 -4.848269 -1.404769 0.619682 30 1 0 -4.343578 -2.517918 -0.659186 31 6 0 -4.033538 1.725781 -0.558486 32 1 0 -4.920026 1.192555 -0.218940 33 1 0 -4.057657 2.736173 -0.150063 34 1 0 -4.062612 1.790477 -1.647299 35 8 0 -1.548210 -3.531536 0.559717 36 1 0 -2.266247 -4.111039 0.305504 37 17 0 1.103840 3.476860 -0.890273 38 1 0 1.261814 -3.260492 0.378242 39 35 0 2.928581 -0.878036 0.801434 40 8 0 -0.421223 2.667633 1.646842 41 6 0 0.189609 2.233857 2.866365 42 1 0 1.257682 2.056475 2.733772 43 1 0 0.034331 2.984826 3.638096 44 1 0 -0.304960 1.310391 3.158322 45 1 0 -0.054308 3.517731 1.382819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482583 0.000000 3 H 2.098886 1.092581 0.000000 4 H 2.090013 1.089942 1.737745 0.000000 5 C 2.543881 1.529947 2.159715 2.160229 0.000000 6 H 2.686691 2.150027 3.046703 2.597965 1.094507 7 C 3.688472 3.468854 3.793771 4.412565 2.442890 8 H 3.461712 3.483999 4.087341 4.315543 2.500344 9 C 3.911137 4.082752 4.175303 5.146785 3.545805 10 H 4.380987 4.350221 4.168530 5.428271 3.891358 11 C 3.035779 3.710994 3.841750 4.744490 3.725571 12 C 4.125641 4.977113 4.939395 5.980290 5.193341 13 H 4.815411 5.444396 5.218987 6.487799 5.590567 14 C 3.782690 4.838228 4.721121 5.704196 5.488430 15 H 4.741810 5.751541 5.506091 6.587995 6.467929 16 C 2.849765 3.644479 3.331466 4.493031 4.482351 17 H 3.701285 4.185215 3.613972 5.049845 4.944463 18 C 2.535798 3.352066 3.031907 3.886719 4.606061 19 H 2.921695 3.255396 2.627961 3.700074 4.561577 20 H 3.445226 4.371061 4.070479 4.794176 5.664897 21 C 1.509590 2.626917 2.801149 2.932213 3.961631 22 H 2.124905 3.477627 3.818682 3.733686 4.664689 23 O 2.125071 2.705987 2.609066 3.718601 3.200771 24 H 2.861195 3.760608 4.176846 4.683469 3.737119 25 H 1.075208 2.229406 2.960463 2.895096 2.720608 26 O 3.099864 2.405519 2.566188 3.328011 1.416242 27 C 5.139407 4.698033 4.964876 5.539652 3.399336 28 H 5.793178 5.552964 5.892491 6.404273 4.292661 29 H 5.356657 4.716388 5.086022 5.391641 3.246645 30 H 5.644128 5.084849 5.124536 5.959796 3.882026 31 C 3.842156 2.507109 2.857122 2.619205 1.518460 32 H 4.664804 3.453959 3.818612 3.655240 2.149213 33 H 4.055326 2.765454 3.274988 2.436806 2.159717 34 H 4.195355 2.746002 2.665533 2.871558 2.156595 35 O 5.037010 5.372424 5.559014 6.406697 4.737139 36 H 5.787832 5.941604 6.065134 6.973614 5.146775 37 Cl 2.734585 3.179713 3.255272 2.861735 4.679012 38 H 4.833654 5.786294 5.877470 6.765890 5.889748 39 Br 3.942807 5.341133 5.554216 5.997801 6.078394 40 O 2.080561 2.676258 3.634876 2.446521 3.384034 41 C 2.975220 3.899558 4.857557 3.846419 4.382492 42 H 3.154121 4.354349 5.172425 4.383098 5.051540 43 H 3.947733 4.688425 5.683466 4.440846 5.090824 44 H 3.085133 3.969270 4.959902 4.140370 4.110012 45 H 2.571068 3.055450 3.872604 2.545780 4.004196 6 7 8 9 10 6 H 0.000000 7 C 2.485285 0.000000 8 H 2.068180 1.096862 0.000000 9 C 3.705809 1.539006 2.145050 0.000000 10 H 4.314152 2.157040 3.043104 1.095937 0.000000 11 C 3.831286 2.541498 2.682493 1.521999 2.142652 12 C 5.337363 3.935290 4.119135 2.583711 2.852782 13 H 5.888048 4.191334 4.622540 2.706517 2.562974 14 C 5.701199 4.874202 4.972164 3.753661 3.943744 15 H 6.746444 5.826206 6.001110 4.598772 4.623229 16 C 4.918162 4.397299 4.637204 3.573881 3.587209 17 H 5.544038 4.749319 5.205824 3.815149 3.505092 18 C 5.063060 5.250199 5.358815 4.770683 4.838875 19 H 5.215277 5.464144 5.722510 5.106343 4.989290 20 H 6.063455 6.248271 6.308773 5.650276 5.718971 21 C 4.185121 5.011318 4.845663 4.903443 5.245019 22 H 4.666739 5.483956 5.147808 5.292231 5.777471 23 O 3.603683 3.001471 3.253470 2.429310 2.632341 24 H 3.536328 2.708782 2.386132 2.137273 3.038716 25 H 2.505029 3.262439 2.797992 3.452777 4.156399 26 O 2.061295 1.416133 2.066681 2.389022 2.563484 27 C 3.412079 1.520049 2.145794 2.545199 2.851285 28 H 4.107043 2.172097 2.474667 2.842916 3.302289 29 H 3.170714 2.144661 2.489241 3.480120 3.804260 30 H 4.157682 2.159217 3.057596 2.781281 2.653311 31 C 2.141857 3.503631 3.689307 4.756858 4.916388 32 H 2.479930 3.442447 3.652848 4.851877 5.027892 33 H 2.474675 4.382684 4.361650 5.646641 5.894473 34 H 3.052892 3.968757 4.386963 5.024012 4.949246 35 O 4.672000 2.438104 2.725431 1.413347 2.077626 36 H 5.139618 2.731095 3.199664 1.952458 2.258401 37 Cl 4.985401 6.328020 6.174206 6.459895 6.708200 38 H 5.865136 4.399184 4.420103 3.064385 3.513129 39 Br 5.986924 5.711846 5.422961 4.871576 5.403085 40 O 2.975914 4.893980 4.277378 5.479103 6.149610 41 C 3.727249 5.351344 4.529330 5.804819 6.639028 42 H 4.521814 5.838121 5.078683 6.022803 6.828850 43 H 4.355670 6.197580 5.318770 6.779197 7.633236 44 H 3.300220 4.657974 3.727838 5.141819 6.071373 45 H 3.750043 5.726859 5.184797 6.273974 6.863139 11 12 13 14 15 11 C 0.000000 12 C 1.522397 0.000000 13 H 2.158597 1.092295 0.000000 14 C 2.376299 1.522180 2.136784 0.000000 15 H 3.349134 2.199876 2.428427 1.083264 0.000000 16 C 2.364575 2.348292 2.700807 1.522186 2.175541 17 H 2.921832 2.701487 2.599990 2.097361 2.332719 18 C 3.566837 3.771517 4.212580 2.672888 3.159142 19 H 4.141723 4.458984 4.702256 3.511383 3.896348 20 H 4.338240 4.230656 4.674217 2.860957 3.041803 21 C 3.721409 4.334903 5.022659 3.456386 4.204146 22 H 3.961410 4.403272 5.242649 3.438326 4.164696 23 O 1.438578 2.338284 2.781893 2.351137 3.279194 24 H 1.097123 2.150010 3.040767 2.800669 3.846159 25 H 2.543260 3.708679 4.536320 3.619085 4.669033 26 O 2.983605 4.398354 4.596311 4.984392 5.907861 27 C 3.891364 5.117938 5.186426 6.228817 7.116773 28 H 4.188003 5.264780 5.360402 6.522358 7.392737 29 H 4.678254 6.019269 6.160827 7.016041 7.951651 30 H 4.236547 5.309444 5.153710 6.436241 7.222408 31 C 5.157402 6.603393 6.883072 6.896826 7.828652 32 H 5.523688 6.996075 7.229252 7.492408 8.442098 33 H 5.874716 7.324550 7.703244 7.476704 8.424058 34 H 5.437713 6.778120 6.917757 7.000696 7.841022 35 O 2.323746 2.852196 2.959613 4.293959 5.042743 36 H 3.162960 3.638975 3.519457 5.105204 5.781520 37 Cl 5.428707 6.089479 6.691565 5.129022 5.728511 38 H 2.186720 1.084598 1.767746 2.196734 2.707228 39 Br 3.375365 2.882927 3.826397 1.965952 2.473596 40 O 4.705461 5.818783 6.659574 5.467691 6.429171 41 C 4.927726 5.890694 6.863967 5.590433 6.548617 42 H 4.918399 5.626738 6.642998 5.119569 5.986269 43 H 5.980736 6.960401 7.940383 6.661454 7.602763 44 H 4.410718 5.445196 6.422012 5.418890 6.435481 45 H 5.430328 6.451615 7.268994 5.911125 6.792672 16 17 18 19 20 16 C 0.000000 17 H 1.093649 0.000000 18 C 1.515368 2.127146 0.000000 19 H 2.122472 2.270856 1.089087 0.000000 20 H 2.166384 2.649360 1.087866 1.757271 0.000000 21 C 2.538079 3.416908 1.539297 2.140129 2.157282 22 H 2.983295 3.984505 2.171505 3.020866 2.387186 23 O 1.431757 2.051249 2.352711 2.763274 3.294388 24 H 2.971607 3.764376 3.891397 4.609027 4.604274 25 H 3.083737 4.029884 3.160785 3.756263 3.981793 26 O 4.089698 4.357080 4.648612 4.621029 5.720784 27 C 5.798439 6.006145 6.703044 6.824489 7.713120 28 H 6.333027 6.586979 7.345001 7.585487 8.301168 29 H 6.459312 6.719771 7.182361 7.239593 8.227286 30 H 5.930996 5.938113 6.902399 6.901258 7.912983 31 C 5.766121 6.079804 5.751671 5.481460 6.807108 32 H 6.474864 6.759640 6.637994 6.418552 7.709919 33 H 6.329675 6.737976 6.086589 5.820126 7.085334 34 H 5.735882 5.869844 5.686423 5.224903 6.734658 35 O 4.559704 4.818322 5.861766 6.329753 6.626237 36 H 5.293721 5.413246 6.616636 6.986581 7.412742 37 Cl 4.068386 4.713370 2.700068 2.693770 2.998866 38 H 3.329992 3.746631 4.657602 5.441222 5.009558 39 Br 2.942099 3.839924 3.333590 4.408968 3.231601 40 O 4.794368 5.725572 4.217736 4.626047 4.860426 41 C 5.297986 6.335550 4.892513 5.536481 5.374502 42 H 4.999558 6.075734 4.532516 5.312077 4.817852 43 H 6.365736 7.396763 5.871520 6.463674 6.305925 44 H 5.261177 6.284359 5.166035 5.847719 5.745208 45 H 5.148694 6.044045 4.300003 4.614524 4.822164 21 22 23 24 25 21 C 0.000000 22 H 1.083543 0.000000 23 O 2.642300 3.198834 0.000000 24 H 3.645530 3.654187 2.066172 0.000000 25 H 2.211089 2.382867 2.181002 2.036342 0.000000 26 O 4.414454 5.117553 2.723837 3.307321 3.102033 27 C 6.499160 6.993998 4.441883 4.080753 4.729569 28 H 7.127857 7.494443 5.023718 4.250743 5.215649 29 H 6.804015 7.328885 5.052345 4.740416 5.009402 30 H 6.910609 7.505257 4.673743 4.671318 5.376121 31 C 5.129718 5.918505 4.562385 5.235788 4.171080 32 H 6.042781 6.771427 5.172660 5.581723 4.803748 33 H 5.254649 5.989743 5.206229 5.815381 4.445973 34 H 5.300300 6.214874 4.667507 5.710989 4.705508 35 O 5.978335 6.177872 3.607198 2.608976 4.371196 36 H 6.786821 7.058467 4.323942 3.531681 5.181662 37 Cl 1.798337 2.335770 4.219723 5.361129 3.635744 38 H 5.067222 4.942649 3.280015 2.407198 4.227109 39 Br 3.423527 2.797686 3.491276 3.099910 3.553538 40 O 2.728947 2.755879 4.129189 4.120682 2.164016 41 C 3.448305 3.018909 4.703064 4.090942 2.569699 42 H 3.178052 2.445549 4.684296 4.100070 2.778215 43 H 4.379060 3.937416 5.764688 5.114216 3.613671 44 H 3.870102 3.503057 4.476515 3.465504 2.348203 45 H 2.783073 2.818984 4.679464 4.923624 2.927381 26 27 28 29 30 26 O 0.000000 27 C 2.398994 0.000000 28 H 3.352844 1.089689 0.000000 29 H 2.626975 1.089329 1.760544 0.000000 30 H 2.681129 1.091983 1.777047 1.768988 0.000000 31 C 2.392027 3.944964 4.927126 3.442704 4.256201 32 H 2.636004 3.458979 4.394824 2.730298 3.780703 33 H 3.341556 4.878370 5.793097 4.285438 5.286438 34 H 2.665517 4.378069 5.437675 3.995755 4.429173 35 O 3.641933 2.909878 2.651261 3.926464 3.213600 36 H 3.936180 2.694867 2.290987 3.753591 2.789976 37 Cl 5.456961 7.724824 8.469864 7.844608 8.103402 38 H 5.113458 5.463927 5.397608 6.390236 5.748747 39 Br 5.931867 7.134959 7.310987 7.796786 7.596507 40 O 4.447647 6.169447 6.717092 6.102316 6.898737 41 C 5.261576 6.607434 6.945637 6.608132 7.453768 42 H 5.782086 7.193921 7.499734 7.330226 7.988200 43 H 6.096626 7.347044 7.659012 7.226282 8.240929 44 H 4.818830 5.836241 6.059598 5.870131 6.748315 45 H 5.132565 7.008164 7.611693 6.913426 7.680930 31 32 33 34 35 31 C 0.000000 32 H 1.088799 0.000000 33 H 1.090084 1.769514 0.000000 34 H 1.091121 1.769994 1.770899 0.000000 35 O 5.921707 5.855978 6.788615 6.286251 0.000000 36 H 6.159404 5.953629 7.092320 6.470568 0.957092 37 Cl 5.437740 6.477322 5.266648 5.487185 7.632395 38 H 7.333561 7.642080 8.033422 7.613449 2.828892 39 Br 7.556477 8.181023 7.923091 7.873629 5.209717 40 O 4.335825 5.088833 4.056750 4.988034 6.393875 41 C 5.461018 6.059025 5.233587 6.217004 6.448287 42 H 6.240619 6.901372 6.085336 6.897105 6.620076 43 H 5.978633 6.529519 5.581787 6.793145 7.378606 44 H 5.281051 5.720019 5.202019 6.119185 5.634064 45 H 4.776403 5.625592 4.357450 5.313335 7.252683 36 37 38 39 40 36 H 0.000000 37 Cl 8.388301 0.000000 38 H 3.629867 6.857550 0.000000 39 Br 6.138770 5.015643 2.938248 0.000000 40 O 7.152182 3.068813 6.291632 4.950523 0.000000 41 C 7.269591 4.061182 6.126031 4.631391 1.431263 42 H 7.506849 3.895492 5.815382 3.890654 2.091328 43 H 8.170076 4.678896 7.151039 5.598664 2.067180 44 H 6.432506 4.803064 5.574639 4.560694 2.034747 45 H 8.015699 2.551455 6.977511 5.344007 0.962809 41 42 43 44 45 41 C 0.000000 42 H 1.090791 0.000000 43 H 1.087950 1.782197 0.000000 44 H 1.087487 1.782900 1.774552 0.000000 45 H 1.977052 2.383623 2.319077 2.843868 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009382 1.311396 0.076437 2 6 0 -1.182773 1.947003 -0.534155 3 1 0 -1.138766 1.789134 -1.614374 4 1 0 -1.093011 3.023975 -0.392559 5 6 0 -2.529153 1.460035 0.005159 6 1 0 -2.474242 1.404337 1.096868 7 6 0 -2.908412 -0.927687 0.355381 8 1 0 -2.544645 -0.646919 1.351347 9 6 0 -1.990739 -2.039587 -0.183223 10 1 0 -2.232642 -2.215622 -1.237534 11 6 0 -0.517252 -1.674608 -0.073189 12 6 0 0.473296 -2.746431 -0.506436 13 1 0 0.095890 -3.276463 -1.383784 14 6 0 1.687906 -1.928247 -0.921565 15 1 0 2.371955 -2.452392 -1.577925 16 6 0 1.019305 -0.748856 -1.613705 17 1 0 0.786507 -1.097991 -2.623645 18 6 0 1.657110 0.621374 -1.723321 19 1 0 1.215850 1.131450 -2.578436 20 1 0 2.728603 0.551440 -1.897870 21 6 0 1.402999 1.487496 -0.476447 22 1 0 2.121693 1.256079 0.300721 23 8 0 -0.217904 -0.551391 -0.920703 24 1 0 -0.309963 -1.389282 0.965704 25 1 0 -0.097948 0.635095 0.905394 26 8 0 -2.812347 0.177562 -0.524749 27 6 0 -4.359433 -1.367861 0.461844 28 1 0 -4.481393 -2.177863 1.180484 29 1 0 -4.968820 -0.529905 0.798169 30 1 0 -4.731022 -1.695126 -0.511422 31 6 0 -3.640960 2.417222 -0.386500 32 1 0 -4.595675 2.050174 -0.013299 33 1 0 -3.461715 3.407857 0.031589 34 1 0 -3.702595 2.504454 -1.472381 35 8 0 -2.122158 -3.225058 0.575023 36 1 0 -2.944508 -3.658532 0.347279 37 17 0 1.712835 3.200711 -0.926903 38 1 0 0.679782 -3.471492 0.273310 39 35 0 2.772792 -1.442985 0.644484 40 8 0 0.171014 2.642676 1.667129 41 6 0 0.741394 2.083689 2.854865 42 1 0 1.752131 1.715492 2.674131 43 1 0 0.759081 2.837317 3.639317 44 1 0 0.097730 1.261939 3.159909 45 1 0 0.676962 3.415282 1.394918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778623 0.2290324 0.1555184 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4278472127 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3810652085 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.37D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000866 0.001113 -0.007858 Ang= -0.91 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23218572. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2763 1892. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1826 383. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72701910 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006081 0.000007924 0.000002388 2 6 -0.000024361 -0.000009004 0.000042539 3 1 -0.000025854 0.000009333 0.000014815 4 1 0.000004306 -0.000028219 0.000001637 5 6 -0.000102556 0.000007098 0.000066588 6 1 0.000019464 0.000033612 -0.000100927 7 6 -0.000147522 0.000044793 0.000159141 8 1 -0.000148613 -0.000179774 -0.000366879 9 6 -0.000016378 0.000017614 0.000000486 10 1 0.000016805 0.000027933 0.000068672 11 6 0.000033794 -0.000035256 0.000054351 12 6 -0.000214225 -0.000060220 0.000052003 13 1 0.000067508 0.000130052 0.000235588 14 6 0.000036974 0.000135897 -0.000158100 15 1 -0.000168213 0.000127483 0.000151664 16 6 0.000059229 -0.000049087 -0.000033012 17 1 0.000025002 0.000085473 0.000250616 18 6 -0.000044742 0.000034836 -0.000004902 19 1 0.000075136 -0.000062923 0.000136052 20 1 0.000015087 -0.000011778 0.000008007 21 6 0.000093752 0.000025926 0.000007389 22 1 -0.000068062 0.000000149 -0.000114666 23 8 0.000202162 -0.000133956 -0.000011811 24 1 -0.000039400 -0.000059387 -0.000267376 25 1 -0.000034105 0.000026919 -0.000025222 26 8 -0.000043521 -0.000036587 0.000180115 27 6 0.000255686 0.000086012 -0.000183388 28 1 0.000068111 0.000068835 -0.000076283 29 1 0.000104670 -0.000002934 -0.000057350 30 1 0.000120883 0.000143637 0.000326594 31 6 0.000017528 -0.000092925 -0.000072578 32 1 0.000074286 -0.000003154 -0.000050609 33 1 0.000030133 -0.000021710 -0.000044447 34 1 0.000060417 -0.000049064 0.000166419 35 8 -0.000125450 -0.000172689 0.000001066 36 1 0.000126044 0.000091983 0.000040251 37 17 -0.000028758 -0.000259321 0.000062486 38 1 -0.000105509 0.000168264 -0.000203780 39 35 -0.000116564 -0.000032095 -0.000283513 40 8 0.000287449 0.000185844 0.000164902 41 6 -0.000074657 -0.000213172 -0.000102828 42 1 -0.000279725 0.000072275 -0.000082298 43 1 -0.000060192 -0.000030058 0.000035199 44 1 0.000195179 0.000395543 -0.000123433 45 1 -0.000127279 -0.000384123 0.000134434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395543 RMS 0.000127169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 43 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 16 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05300 -0.00062 0.00009 0.00054 0.00139 Eigenvalues --- 0.00163 0.00262 0.00268 0.00291 0.00332 Eigenvalues --- 0.00406 0.00411 0.00518 0.00557 0.00616 Eigenvalues --- 0.00775 0.00853 0.00947 0.01107 0.01277 Eigenvalues --- 0.01370 0.01593 0.01763 0.01888 0.02177 Eigenvalues --- 0.02395 0.02545 0.02650 0.02899 0.03157 Eigenvalues --- 0.03209 0.03352 0.04048 0.04124 0.04250 Eigenvalues --- 0.04606 0.04919 0.04969 0.05040 0.05160 Eigenvalues --- 0.05382 0.05574 0.05665 0.05759 0.05926 Eigenvalues --- 0.06142 0.06155 0.06340 0.06429 0.06509 Eigenvalues --- 0.06846 0.07113 0.07405 0.07960 0.08259 Eigenvalues --- 0.09079 0.09304 0.09599 0.09899 0.10094 Eigenvalues --- 0.10529 0.10808 0.11248 0.11337 0.11793 Eigenvalues --- 0.12761 0.13062 0.13434 0.13455 0.14102 Eigenvalues --- 0.14854 0.14943 0.15840 0.16227 0.17504 Eigenvalues --- 0.18170 0.18545 0.19168 0.19269 0.19620 Eigenvalues --- 0.20964 0.23666 0.24149 0.25431 0.27692 Eigenvalues --- 0.29748 0.31008 0.32372 0.34583 0.35858 Eigenvalues --- 0.38180 0.40628 0.44460 0.49084 0.49857 Eigenvalues --- 0.51508 0.53049 0.57169 0.58532 0.61198 Eigenvalues --- 0.63574 0.65954 0.67490 0.68471 0.72856 Eigenvalues --- 0.73210 0.73542 0.75726 0.76741 0.78914 Eigenvalues --- 0.80997 0.81018 0.81988 0.83602 0.84038 Eigenvalues --- 0.84207 0.84889 0.85433 0.86244 0.87432 Eigenvalues --- 0.87839 0.89080 0.91095 0.92021 0.93017 Eigenvalues --- 0.95587 0.98911 1.18695 1.20395 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54348 0.45138 -0.26786 -0.21595 -0.21142 Z43 Z45 X4 Z23 Z3 1 -0.19743 -0.16399 -0.14820 -0.13722 0.13067 RFO step: Lambda0=4.260574937D-08 Lambda=-6.17499734D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 TrRot= -0.000829 -0.002077 0.003573 1.071605 -0.000870 -1.071929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50269 0.00001 0.00000 -0.01678 -0.01686 -0.51955 Y1 2.48539 0.00001 0.00000 -0.00488 -0.00690 2.47849 Z1 0.13878 0.00000 0.00000 0.00952 0.01477 0.15355 X2 -2.88512 -0.00002 0.00000 -0.00830 -0.00760 -2.89272 Y2 3.24079 -0.00001 0.00000 -0.00358 -0.00385 3.23694 Z2 -1.12722 0.00004 0.00000 -0.00735 -0.00251 -1.12973 X3 -2.65945 -0.00003 0.00000 0.00463 0.00607 -2.65338 Y3 2.94467 0.00001 0.00000 -0.00556 -0.00436 2.94031 Z3 -3.15805 0.00001 0.00000 -0.00570 -0.00099 -3.15904 X4 -3.10387 0.00000 0.00000 -0.01027 -0.00901 -3.11289 Y4 5.27471 -0.00003 0.00000 -0.00334 -0.00372 5.27099 Z4 -0.88712 0.00000 0.00000 -0.01180 -0.00550 -0.89262 X5 -5.25930 -0.00010 0.00000 -0.01447 -0.01460 -5.27390 Y5 1.87692 0.00001 0.00000 -0.00254 -0.00273 1.87419 Z5 -0.19875 0.00007 0.00000 -0.02094 -0.01813 -0.21688 X6 -5.22826 0.00002 0.00000 -0.02650 -0.02751 -5.25577 Y6 1.81099 0.00003 0.00000 0.00321 0.00143 1.81242 Z6 1.86828 -0.00010 0.00000 -0.02049 -0.01772 1.85056 X7 -5.16368 -0.00015 0.00000 -0.00253 -0.00444 -5.16812 Y7 -2.68395 0.00004 0.00000 0.00206 0.00127 -2.68267 Z7 0.50866 0.00016 0.00000 -0.00225 -0.00288 0.50578 X8 -4.66829 -0.00015 0.00000 -0.00300 -0.00548 -4.67377 Y8 -2.01909 -0.00018 0.00000 0.01301 0.01061 -2.00847 Z8 2.40838 -0.00037 0.00000 -0.00611 -0.00601 2.40237 X9 -3.03045 -0.00002 0.00000 -0.00077 -0.00287 -3.03332 Y9 -4.43888 0.00002 0.00000 -0.00037 -0.00116 -4.44004 Z9 -0.40114 0.00000 0.00000 0.00812 0.00705 -0.39410 X10 -3.33120 0.00002 0.00000 -0.00071 -0.00213 -3.33332 Y10 -4.86779 0.00003 0.00000 -0.01203 -0.01119 -4.87898 Z10 -2.40482 0.00007 0.00000 0.01097 0.00943 -2.39539 X11 -0.43170 0.00003 0.00000 -0.00004 -0.00189 -0.43359 Y11 -3.24640 -0.00004 0.00000 -0.00167 -0.00354 -3.24994 Z11 -0.08994 0.00005 0.00000 0.00227 0.00318 -0.08676 X12 1.81416 -0.00021 0.00000 -0.00408 -0.00616 1.80800 Y12 -4.89976 -0.00006 0.00000 -0.00098 -0.00303 -4.90279 Z12 -0.79643 0.00005 0.00000 -0.01170 -0.01112 -0.80755 X13 1.37014 0.00007 0.00000 -0.01079 -0.01254 1.35761 Y13 -6.03033 0.00013 0.00000 0.00949 0.00886 -6.02147 Z13 -2.46536 0.00024 0.00000 -0.01711 -0.01756 -2.48292 X14 3.81864 0.00004 0.00000 -0.00366 -0.00482 3.81382 Y14 -2.96447 0.00014 0.00000 0.00011 -0.00205 -2.96651 Z14 -1.51127 -0.00016 0.00000 -0.00730 -0.00440 -1.51567 X15 5.32414 -0.00017 0.00000 -0.00776 -0.00867 5.31546 Y15 -3.71102 0.00013 0.00000 0.00413 0.00238 -3.70864 Z15 -2.68030 0.00015 0.00000 -0.01488 -0.01192 -2.69222 X16 2.22588 0.00006 0.00000 -0.00397 -0.00392 2.22196 Y16 -1.01827 -0.00005 0.00000 0.00883 0.00825 -1.01002 Z16 -2.90761 -0.00003 0.00000 0.00567 0.00939 -2.89822 X17 1.99841 0.00003 0.00000 -0.00674 -0.00613 1.99228 Y17 -1.76477 0.00009 0.00000 0.02140 0.02235 -1.74242 Z17 -4.82131 0.00025 0.00000 0.00158 0.00466 -4.81665 X18 2.94318 -0.00004 0.00000 -0.00132 -0.00030 2.94289 Y18 1.74680 0.00003 0.00000 0.00911 0.00843 1.75523 Z18 -3.10828 0.00000 0.00000 0.02257 0.02871 -3.07957 X19 2.01798 0.00008 0.00000 0.00647 0.00844 2.02643 Y19 2.52621 -0.00006 0.00000 0.01999 0.02088 2.54709 Z19 -4.77327 0.00014 0.00000 0.02374 0.03011 -4.74317 X20 4.97031 0.00002 0.00000 -0.00019 0.00101 4.97131 Y20 1.98681 -0.00001 0.00000 0.00888 0.00772 1.99453 Z20 -3.35190 0.00001 0.00000 0.03244 0.03961 -3.31229 X21 2.06813 0.00009 0.00000 -0.00943 -0.00887 2.05926 Y21 3.28808 0.00003 0.00000 -0.00470 -0.00686 3.28123 Z21 -0.80174 0.00001 0.00000 0.02799 0.03492 -0.76682 X22 3.41794 -0.00007 0.00000 -0.01753 -0.01767 3.40027 Y22 3.12146 0.00000 0.00000 -0.01880 -0.02257 3.09889 Z22 0.72891 -0.00011 0.00000 0.03416 0.04151 0.77042 X23 -0.19585 0.00020 0.00000 -0.00355 -0.00402 -0.19987 Y23 -1.07034 -0.00013 0.00000 0.00254 0.00182 -1.06852 Z23 -1.70223 -0.00001 0.00000 0.00746 0.01013 -1.69209 X24 -0.23183 -0.00004 0.00000 0.00805 0.00558 -0.22625 Y24 -2.62680 -0.00006 0.00000 -0.00804 -0.01148 -2.63828 Z24 1.87845 -0.00027 0.00000 0.00319 0.00466 1.88311 X25 -0.53571 -0.00003 0.00000 -0.03158 -0.03274 -0.56845 Y25 1.20590 0.00003 0.00000 -0.00555 -0.00876 1.19715 Z25 1.71683 -0.00003 0.00000 0.00892 0.01317 1.73000 X26 -5.29614 -0.00004 0.00000 -0.00802 -0.00855 -5.30469 Y26 -0.61255 -0.00004 0.00000 -0.00607 -0.00551 -0.61806 Z26 -1.18050 0.00018 0.00000 -0.01243 -0.01154 -1.19204 X27 -7.71253 0.00026 0.00000 0.00037 -0.00201 -7.71454 Y27 -4.00462 0.00009 0.00000 -0.00230 -0.00234 -4.00696 Z27 0.61031 -0.00018 0.00000 0.00366 0.00097 0.61128 X28 -7.71721 0.00007 0.00000 0.00335 -0.00010 -7.71731 Y28 -5.53938 0.00007 0.00000 -0.00510 -0.00618 -5.54556 Z28 1.98321 -0.00008 0.00000 0.00159 -0.00228 1.98093 X29 -9.16190 0.00010 0.00000 -0.00036 -0.00255 -9.16445 Y29 -2.65463 0.00000 0.00000 -0.00496 -0.00496 -2.65959 Z29 1.17103 -0.00006 0.00000 0.00645 0.00418 1.17521 X30 -8.20817 0.00012 0.00000 -0.00137 -0.00323 -8.21140 Y30 -4.75818 0.00014 0.00000 -0.00153 0.00001 -4.75817 Z30 -1.24568 0.00033 0.00000 0.00406 0.00058 -1.24510 X31 -7.62228 0.00002 0.00000 -0.00976 -0.00908 -7.63136 Y31 3.26125 -0.00009 0.00000 -0.00572 -0.00448 3.25677 Z31 -1.05539 -0.00007 0.00000 -0.03806 -0.03517 -1.09056 X32 -9.29750 0.00007 0.00000 -0.01377 -0.01368 -9.31118 Y32 2.25360 0.00000 0.00000 -0.00584 -0.00453 2.24907 Z32 -0.41374 -0.00005 0.00000 -0.04804 -0.04662 -0.46036 X33 -7.66786 0.00003 0.00000 -0.01437 -0.01339 -7.68125 Y33 5.17062 -0.00002 0.00000 -0.00680 -0.00614 5.16448 Z33 -0.28358 -0.00004 0.00000 -0.03829 -0.03397 -0.31755 X34 -7.67722 0.00006 0.00000 0.00116 0.00274 -7.67448 Y34 3.38351 -0.00005 0.00000 -0.00494 -0.00212 3.38139 Z34 -3.11294 0.00017 0.00000 -0.03759 -0.03463 -3.14757 X35 -2.92569 -0.00013 0.00000 -0.00116 -0.00460 -2.93029 Y35 -6.67364 -0.00017 0.00000 0.00873 0.00678 -6.66685 Z35 1.05771 0.00000 0.00000 0.02249 0.01975 1.07746 X36 -4.28259 0.00013 0.00000 -0.00206 -0.00566 -4.28825 Y36 -7.76874 0.00009 0.00000 0.00593 0.00479 -7.76395 Z36 0.57732 0.00004 0.00000 0.02678 0.02265 0.59996 X37 2.08596 -0.00003 0.00000 0.00327 0.00526 2.09121 Y37 6.57031 -0.00026 0.00000 0.00116 -0.00035 6.56996 Z37 -1.68237 0.00006 0.00000 0.04836 0.05782 -1.62455 X38 2.38448 -0.00011 0.00000 -0.00134 -0.00446 2.38002 Y38 -6.16144 0.00017 0.00000 -0.01061 -0.01399 -6.17542 Z38 0.71477 -0.00020 0.00000 -0.02072 -0.02086 0.69391 X39 5.53422 -0.00012 0.00000 0.00579 0.00379 5.53801 Y39 -1.65925 -0.00003 0.00000 -0.01627 -0.02129 -1.68054 Z39 1.51449 -0.00028 0.00000 -0.00586 -0.00126 1.51323 X40 -0.79600 0.00029 0.00000 -0.02393 -0.02443 -0.82042 Y40 5.04110 0.00019 0.00000 -0.01194 -0.01614 5.02496 Z40 3.11208 0.00016 0.00000 0.01241 0.01948 3.13156 X41 0.35831 -0.00007 0.00000 0.06837 0.06668 0.42498 Y41 4.22138 -0.00021 0.00000 0.01949 0.01316 4.23453 Z41 5.41664 -0.00010 0.00000 -0.02439 -0.01741 5.39924 X42 2.37667 -0.00028 0.00000 0.07671 0.07506 2.45173 Y42 3.88617 0.00007 0.00000 0.11163 0.10487 3.99104 Z42 5.16608 -0.00008 0.00000 -0.07635 -0.06871 5.09737 X43 0.06488 -0.00006 0.00000 0.04133 0.03947 0.10434 Y43 5.64050 -0.00003 0.00000 -0.00651 -0.01387 5.62664 Z43 6.87500 0.00004 0.00000 -0.00497 0.00295 6.87795 X44 -0.57629 0.00020 0.00000 0.16048 0.15797 -0.41832 Y44 2.47628 0.00040 0.00000 -0.02624 -0.03272 2.44356 Z44 5.96836 -0.00012 0.00000 -0.01881 -0.01354 5.95482 X45 -0.10263 -0.00013 0.00000 -0.08236 -0.08212 -0.18474 Y45 6.64755 -0.00038 0.00000 0.00721 0.00320 6.65075 Z45 2.61315 0.00013 0.00000 -0.00353 0.00505 2.61820 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.157968 0.001800 NO RMS Displacement 0.025610 0.001200 NO Predicted change in Energy=-3.973137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274932 1.311561 0.081255 2 6 0 -1.530762 1.712916 -0.597826 3 1 0 -1.404109 1.555944 -1.671692 4 1 0 -1.647268 2.789288 -0.472353 5 6 0 -2.790827 0.991778 -0.114769 6 1 0 -2.781235 0.959090 0.979276 7 6 0 -2.734851 -1.419610 0.267649 8 1 0 -2.473252 -1.062839 1.271279 9 6 0 -1.605163 -2.349566 -0.208548 10 1 0 -1.763918 -2.581847 -1.267585 11 6 0 -0.229448 -1.719794 -0.045912 12 6 0 0.956752 -2.594444 -0.427336 13 1 0 0.718414 -3.186423 -1.313905 14 6 0 2.018187 -1.569812 -0.802060 15 1 0 2.812821 -1.962525 -1.424663 16 6 0 1.175809 -0.534482 -1.533672 17 1 0 1.054271 -0.922049 -2.548863 18 6 0 1.557308 0.928826 -1.629638 19 1 0 1.072339 1.347860 -2.509976 20 1 0 2.630706 1.055462 -1.752790 21 6 0 1.089712 1.736350 -0.405783 22 1 0 1.799345 1.639862 0.407691 23 8 0 -0.105766 -0.565436 -0.895417 24 1 0 -0.119727 -1.396120 0.996498 25 1 0 -0.300811 0.633504 0.915476 26 8 0 -2.807124 -0.327061 -0.630802 27 6 0 -4.082357 -2.120391 0.323477 28 1 0 -4.083824 -2.934585 1.048264 29 1 0 -4.849616 -1.407392 0.621894 30 1 0 -4.345285 -2.517914 -0.658879 31 6 0 -4.038341 1.723410 -0.577098 32 1 0 -4.927263 1.190155 -0.243612 33 1 0 -4.064742 2.732926 -0.168042 34 1 0 -4.061161 1.789355 -1.665623 35 8 0 -1.550644 -3.527948 0.570169 36 1 0 -2.269243 -4.108506 0.317488 37 17 0 1.106623 3.476673 -0.859676 38 1 0 1.259455 -3.267894 0.367201 39 35 0 2.930588 -0.889305 0.800767 40 8 0 -0.434150 2.659093 1.657149 41 6 0 0.224892 2.240819 2.857154 42 1 0 1.297401 2.111968 2.697413 43 1 0 0.055216 2.977489 3.639657 44 1 0 -0.221367 1.293074 3.151158 45 1 0 -0.097762 3.519425 1.385491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483020 0.000000 3 H 2.099426 1.092644 0.000000 4 H 2.091283 1.089905 1.737435 0.000000 5 C 2.543701 1.530081 2.159926 2.160240 0.000000 6 H 2.685560 2.149230 3.046366 2.596677 1.094576 7 C 3.680385 3.465775 3.792867 4.409678 2.442164 8 H 3.447686 3.476587 4.081932 4.308292 2.498686 9 C 3.906066 4.081769 4.175431 5.145793 3.546713 10 H 4.381218 4.352921 4.173017 5.430938 3.892854 11 C 3.034362 3.712348 3.841022 4.745933 3.730686 12 C 4.127055 4.976961 4.934350 5.980595 5.196444 13 H 4.813010 5.438298 5.207990 6.481804 5.586596 14 C 3.786944 4.838704 4.715794 5.704912 5.491878 15 H 4.745698 5.749718 5.497559 6.586275 6.468741 16 C 2.849651 3.640348 3.323388 4.488163 4.480732 17 H 3.697744 4.175163 3.599098 5.038276 4.936833 18 C 2.535891 3.348972 3.027381 3.882001 4.604896 19 H 2.920776 3.250495 2.622749 3.691325 4.559370 20 H 3.445582 4.368524 4.066545 4.790275 5.663937 21 C 1.509935 2.627606 2.802537 2.933286 3.962027 22 H 2.125316 3.479371 3.820078 3.738289 4.665047 23 O 2.122646 2.703713 2.605485 3.716098 3.200606 24 H 2.862393 3.768155 4.181334 4.691326 3.751233 25 H 1.075340 2.228900 2.960000 2.895932 2.718445 26 O 3.099048 2.406593 2.568581 3.328964 1.416294 27 C 5.131613 4.696134 4.966805 5.537865 3.397897 28 H 5.785544 5.552207 5.894394 6.404046 4.294277 29 H 5.349087 4.715806 5.090522 5.391153 3.246120 30 H 5.637415 5.081849 5.125683 5.956549 3.876897 31 C 3.842694 2.507686 2.857510 2.619981 1.518330 32 H 4.665240 3.454702 3.819140 3.656216 2.149492 33 H 4.055254 2.765174 3.274938 2.437204 2.158076 34 H 4.197070 2.747535 2.667291 2.872392 2.157551 35 O 5.028650 5.369475 5.558180 6.403410 4.736572 36 H 5.780156 5.939033 6.065582 6.970671 5.145074 37 Cl 2.735279 3.183584 3.263793 2.864687 4.681849 38 H 4.838131 5.790083 5.875463 6.770771 5.897616 39 Br 3.954348 5.350819 5.557148 6.009130 6.091902 40 O 2.079576 2.680060 3.638536 2.454258 3.387265 41 C 2.969674 3.911252 4.861394 3.858940 4.414408 42 H 3.155498 4.360775 5.166856 4.379185 5.086925 43 H 3.942910 4.697950 5.688660 4.454492 5.112605 44 H 3.070426 3.993202 4.972711 4.171532 4.166435 45 H 2.570425 3.041465 3.861110 2.526985 3.986525 6 7 8 9 10 6 H 0.000000 7 C 2.483300 0.000000 8 H 2.065990 1.096810 0.000000 9 C 3.706923 1.538758 2.144559 0.000000 10 H 4.315269 2.156489 3.042428 1.095772 0.000000 11 C 3.839146 2.542729 2.683511 1.521727 2.142479 12 C 5.345905 3.935882 4.122624 2.582874 2.847494 13 H 5.889949 4.189031 4.623799 2.705763 2.555314 14 C 5.709899 4.874239 4.972803 3.753523 3.942746 15 H 6.753386 5.825405 6.001676 4.598622 4.621123 16 C 4.919742 4.395620 4.632770 3.575513 3.592284 17 H 5.540537 4.747394 5.201607 3.819354 3.512661 18 C 5.062638 5.247616 5.350464 4.771643 4.846282 19 H 5.213065 5.465234 5.716692 5.112391 5.003047 20 H 6.063215 6.244786 6.299410 5.649910 5.725221 21 C 4.184107 5.004085 4.831428 4.898567 5.247163 22 H 4.666034 5.471646 5.128885 5.280716 5.772886 23 O 3.605106 2.999070 3.247610 2.429630 2.637023 24 H 3.554002 2.714894 2.392835 2.137222 3.038978 25 H 2.502515 3.249539 2.779150 3.444339 4.152700 26 O 2.060875 1.416369 2.066579 2.390300 2.564728 27 C 3.406787 1.519863 2.146151 2.544025 2.849487 28 H 4.106361 2.173531 2.479337 2.839997 3.296899 29 H 3.163251 2.144265 2.487474 3.479052 3.804077 30 H 4.149622 2.158292 3.057329 2.781979 2.652936 31 C 2.141683 3.505889 3.691773 4.758710 4.917825 32 H 2.480783 3.446583 3.659652 4.854607 5.028247 33 H 2.471887 4.382007 4.360311 5.646494 5.894878 34 H 3.053366 3.974179 4.391112 5.028486 4.954106 35 O 4.670678 2.436997 2.723880 1.413491 2.077964 36 H 5.136208 2.729366 3.198035 1.952328 2.257985 37 Cl 4.983513 6.324663 6.161464 6.459320 6.716550 38 H 5.879558 4.402334 4.428625 3.062817 3.504849 39 Br 6.006109 5.715123 5.427060 4.870741 5.401960 40 O 2.976295 4.884645 4.261409 5.471633 6.147341 41 C 3.769092 5.372556 4.550729 5.815434 6.650334 42 H 4.573444 5.885139 5.131382 6.064221 6.864749 43 H 4.381439 6.203982 5.322275 6.778131 7.635213 44 H 3.373653 4.689443 3.762347 5.145031 6.076163 45 H 3.731132 5.709454 5.162667 6.265642 6.858600 11 12 13 14 15 11 C 0.000000 12 C 1.522356 0.000000 13 H 2.158067 1.092359 0.000000 14 C 2.376156 1.522148 2.136545 0.000000 15 H 3.348922 2.199768 2.428320 1.083191 0.000000 16 C 2.364983 2.348491 2.700056 1.522092 2.175086 17 H 2.923884 2.703200 2.601021 2.097629 2.332148 18 C 3.565933 3.770893 4.211735 2.672169 3.158836 19 H 4.144485 4.460102 4.702719 3.510614 3.894333 20 H 4.335431 4.228566 4.673657 2.858519 3.041230 21 C 3.716802 4.332888 5.019585 3.456849 4.205818 22 H 3.950828 4.397338 5.236920 3.437062 4.166755 23 O 1.438575 2.337716 2.779204 2.351310 3.278736 24 H 1.097006 2.149905 3.040663 2.799224 3.844825 25 H 2.543102 3.715408 4.538810 3.630741 4.680847 26 O 2.987676 4.398770 4.590424 4.985718 5.906669 27 C 3.891250 5.116743 5.183131 6.227889 7.115083 28 H 4.186783 5.263126 5.357682 6.520801 7.390804 29 H 4.678622 6.018628 6.157534 7.015749 7.950441 30 H 4.237079 5.307642 5.149467 6.435307 7.220345 31 C 5.161926 6.604335 6.875759 6.897641 7.825785 32 H 5.529589 6.998470 7.223132 7.494569 8.440568 33 H 5.878019 7.325538 7.696120 7.477804 8.421831 34 H 5.442390 6.777204 6.908430 6.999158 7.834941 35 O 2.322614 2.855430 2.969006 4.295796 5.046755 36 H 3.162083 3.640630 3.526722 5.106898 5.785127 37 Cl 5.426837 6.088336 6.689834 5.128477 5.728455 38 H 2.187260 1.084644 1.767903 2.196890 2.706974 39 Br 3.375264 2.883014 3.826527 1.965865 2.473502 40 O 4.702868 5.820596 6.657749 5.472230 6.434263 41 C 4.931599 5.890948 6.862671 5.579128 6.534481 42 H 4.953736 5.659542 6.670746 5.130434 5.990785 43 H 5.977367 6.956985 7.935453 6.652823 7.593120 44 H 4.393027 5.413537 6.394206 5.370256 6.383053 45 H 5.432832 6.463570 7.274701 5.929835 6.813240 16 17 18 19 20 16 C 0.000000 17 H 1.093432 0.000000 18 C 1.515263 2.126913 0.000000 19 H 2.122989 2.270314 1.088934 0.000000 20 H 2.166254 2.651307 1.087835 1.757081 0.000000 21 C 2.536971 3.414840 1.539013 2.139825 2.157011 22 H 2.980848 3.982428 2.171374 3.021023 2.387543 23 O 1.432048 2.051034 2.353235 2.766845 3.294036 24 H 2.970285 3.764651 3.887726 4.609317 4.597142 25 H 3.089162 4.032075 3.165032 3.758931 3.986412 26 O 4.089249 4.352395 4.650074 4.624596 5.721907 27 C 5.797622 6.005939 6.702105 6.828478 7.711170 28 H 6.331717 6.587081 7.342989 7.588572 8.297668 29 H 6.458652 6.719013 7.181642 7.243588 8.225569 30 H 5.931421 5.939195 6.903840 6.908069 7.913919 31 C 5.761985 6.068032 5.748956 5.476870 6.804748 32 H 6.471949 6.749396 6.636191 6.415333 7.708350 33 H 6.324893 6.725433 6.082638 5.813145 7.081972 34 H 5.730924 5.856575 5.684100 5.221175 6.732554 35 O 4.562953 4.827489 5.861856 6.335679 6.624762 36 H 5.298002 5.423579 6.618800 6.995187 7.413644 37 Cl 4.067974 4.712202 2.699533 2.693791 2.997122 38 H 3.330444 3.748134 4.657096 5.442273 5.006605 39 Br 2.941896 3.839487 3.331422 4.406701 3.223771 40 O 4.792935 5.721058 4.214581 4.621013 4.857227 41 C 5.280709 6.317960 4.860860 5.506507 5.333347 42 H 4.992050 6.065293 4.493412 5.267961 4.764264 43 H 6.352401 7.382566 5.849681 6.442687 6.277405 44 H 5.219166 6.246940 5.113939 5.807332 5.677982 45 H 5.155352 6.044254 4.305980 4.610801 4.833679 21 22 23 24 25 21 C 0.000000 22 H 1.083803 0.000000 23 O 2.639532 3.192315 0.000000 24 H 3.638887 3.639603 2.066295 0.000000 25 H 2.212588 2.383539 2.180558 2.039296 0.000000 26 O 4.415158 5.115350 2.724735 3.318598 3.097622 27 C 6.492809 6.981476 4.440368 4.084111 4.715346 28 H 7.120208 7.479811 5.021525 4.252484 5.201930 29 H 6.798150 7.317125 5.051261 4.744714 4.994304 30 H 6.906664 7.495409 4.673505 4.674831 5.363562 31 C 5.130930 5.920758 4.561282 5.250068 4.169509 32 H 6.043891 6.773012 5.172407 5.598134 4.801813 33 H 5.255290 5.992810 5.204014 5.828234 4.443958 34 H 5.302970 6.218240 4.667270 5.724425 4.705135 35 O 5.969656 6.160769 3.607228 2.602685 4.358784 36 H 6.779973 7.043101 4.324941 3.526828 5.169040 37 Cl 1.798619 2.336655 4.220167 5.356624 3.635332 38 H 5.066435 4.937528 3.280443 2.408671 4.237445 39 Br 3.426171 2.798375 3.493047 3.098321 3.574079 40 O 2.725673 2.754719 4.125654 4.120688 2.161220 41 C 3.413087 2.973201 4.697467 4.099771 2.574867 42 H 3.132738 2.391163 4.695296 4.148258 2.813439 43 H 4.356167 3.908560 5.757181 5.113252 3.611397 44 H 3.816706 3.424931 4.454458 3.447412 2.332299 45 H 2.792510 2.843917 4.678536 4.930961 2.930987 26 27 28 29 30 26 O 0.000000 27 C 2.398520 0.000000 28 H 3.353865 1.090060 0.000000 29 H 2.628333 1.089085 1.760837 0.000000 30 H 2.677044 1.091869 1.776601 1.768611 0.000000 31 C 2.392323 3.948136 4.933639 3.449300 4.253202 32 H 2.635688 3.463405 4.403841 2.739047 3.776363 33 H 3.340549 4.878174 5.796589 4.287453 5.281187 34 H 2.668835 4.386694 5.448056 4.009188 4.432474 35 O 3.642355 2.907171 2.645308 3.922072 3.215703 36 H 3.935466 2.690729 2.281410 3.747934 2.791635 37 Cl 5.462434 7.723502 8.466711 7.843846 8.105473 38 H 5.116793 5.463847 5.396811 6.391172 5.747036 39 Br 5.940273 7.136160 7.310705 7.799486 7.597451 40 O 4.447790 6.158861 6.706721 6.091338 6.889293 41 C 5.287056 6.632652 6.972943 6.637504 7.476266 42 H 5.820052 7.245015 7.559430 7.381023 8.033705 43 H 6.111453 7.355606 7.668089 7.238194 8.248713 44 H 4.859443 5.878330 6.100314 5.925401 6.785772 45 H 5.118743 6.986587 7.593198 6.887432 7.659658 31 32 33 34 35 31 C 0.000000 32 H 1.088924 0.000000 33 H 1.089562 1.769123 0.000000 34 H 1.090759 1.769545 1.770053 0.000000 35 O 5.922974 5.858694 6.787060 6.290880 0.000000 36 H 6.159646 5.954470 7.089763 6.475220 0.957747 37 Cl 5.442834 6.481935 5.270155 5.495687 7.626941 38 H 7.339718 7.650018 8.040111 7.616895 2.829396 39 Br 7.569067 8.195164 7.936863 7.883074 5.205483 40 O 4.342529 5.094972 4.064231 4.995244 6.380247 41 C 5.498815 6.104371 5.272091 6.247366 6.454572 42 H 6.272444 6.945921 6.111383 6.917684 6.666722 43 H 6.009239 6.565016 5.615375 6.819253 7.370295 44 H 5.352978 5.803491 5.278426 6.179942 5.627675 45 H 4.754534 5.603888 4.332318 5.292539 7.241621 36 37 38 39 40 36 H 0.000000 37 Cl 8.385530 0.000000 38 H 3.627783 6.856950 0.000000 39 Br 6.134742 5.014547 2.939107 0.000000 40 O 7.138813 3.062160 6.297733 4.964471 0.000000 41 C 7.279048 4.014923 6.133197 4.620302 1.431538 42 H 7.555084 3.814668 5.862955 3.907966 2.092789 43 H 8.164021 4.647433 7.152899 5.592777 2.066687 44 H 6.434326 4.755885 5.544879 4.496881 2.035521 45 H 8.002580 2.548165 6.996188 5.380493 0.962873 41 42 43 44 45 41 C 0.000000 42 H 1.091969 0.000000 43 H 1.088018 1.783249 0.000000 44 H 1.088029 1.784133 1.775495 0.000000 45 H 1.976039 2.376669 2.323437 2.844204 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003177 1.311705 0.079243 2 6 0 -1.194909 1.943109 -0.537565 3 1 0 -1.147031 1.782052 -1.617212 4 1 0 -1.109112 3.020832 -0.399565 5 6 0 -2.541642 1.453820 -0.000857 6 1 0 -2.489049 1.403476 1.091295 7 6 0 -2.905528 -0.933611 0.362359 8 1 0 -2.538973 -0.645007 1.355001 9 6 0 -1.985140 -2.044756 -0.172449 10 1 0 -2.230626 -2.228635 -1.224420 11 6 0 -0.512338 -1.675898 -0.070217 12 6 0 0.477825 -2.744266 -0.512635 13 1 0 0.096845 -3.270152 -1.391013 14 6 0 1.689145 -1.922307 -0.929796 15 1 0 2.370925 -2.442457 -1.591553 16 6 0 1.015909 -0.741157 -1.614195 17 1 0 0.780876 -1.085132 -2.625152 18 6 0 1.651025 0.630647 -1.718122 19 1 0 1.210826 1.143464 -2.571950 20 1 0 2.723004 0.563490 -1.890566 21 6 0 1.392538 1.490738 -0.468326 22 1 0 2.108792 1.255637 0.310351 23 8 0 -0.220193 -0.550112 -0.916832 24 1 0 -0.299246 -1.393041 0.968054 25 1 0 -0.113789 0.636952 0.909199 26 8 0 -2.819280 0.167458 -0.524382 27 6 0 -4.353655 -1.380680 0.476549 28 1 0 -4.469809 -2.192078 1.195139 29 1 0 -4.965166 -0.545589 0.815347 30 1 0 -4.727931 -1.709444 -0.495053 31 6 0 -3.655757 2.405287 -0.399332 32 1 0 -4.610581 2.036108 -0.028153 33 1 0 -3.480801 3.396743 0.017265 34 1 0 -3.715084 2.490643 -1.485127 35 8 0 -2.109722 -3.225236 0.594949 36 1 0 -2.932054 -3.662829 0.372321 37 17 0 1.703484 3.206115 -0.910845 38 1 0 0.689096 -3.473141 0.262321 39 35 0 2.780527 -1.441683 0.633057 40 8 0 0.154754 2.641985 1.669855 41 6 0 0.780455 2.093715 2.834844 42 1 0 1.803722 1.775999 2.624182 43 1 0 0.782061 2.837043 3.629353 44 1 0 0.183823 1.237659 3.143074 45 1 0 0.628634 3.431545 1.388508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2782101 0.2289736 0.1552995 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.5067858757 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4599759143 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.31D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000065 -0.001320 -0.001327 Ang= -0.21 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23268675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2766 1899. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 179. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2478 473. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72700631 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003107 0.000076551 -0.000047530 2 6 0.000009632 -0.000017080 0.000059616 3 1 -0.000005631 0.000036094 0.000095748 4 1 0.000011763 0.000017765 0.000035743 5 6 -0.000034884 -0.000102494 0.000205498 6 1 -0.000051238 0.000076094 -0.000139849 7 6 -0.000020753 0.000141573 0.000202351 8 1 -0.000214663 -0.000233149 -0.000328568 9 6 -0.000018777 0.000037993 0.000065580 10 1 0.000002582 -0.000045803 -0.000029312 11 6 0.000137846 -0.000029877 -0.000022128 12 6 -0.000194992 -0.000076726 0.000019295 13 1 0.000103191 0.000104061 0.000265945 14 6 0.000018424 0.000118398 -0.000119009 15 1 -0.000120902 0.000093838 0.000146783 16 6 0.000011342 -0.000077042 -0.000017758 17 1 0.000013321 -0.000010269 0.000180625 18 6 -0.000027533 0.000098119 0.000088517 19 1 0.000028799 -0.000064158 0.000042882 20 1 0.000041032 -0.000025704 -0.000005201 21 6 0.000158273 0.000057921 0.000066351 22 1 -0.000198329 0.000076207 -0.000262149 23 8 0.000196222 -0.000138341 -0.000049429 24 1 -0.000104467 -0.000016340 -0.000181815 25 1 0.000070592 0.000078869 -0.000099105 26 8 0.000013105 -0.000082172 0.000239818 27 6 0.000160508 -0.000148047 -0.000122450 28 1 0.000128627 0.000379670 -0.000135007 29 1 -0.000030793 0.000080059 -0.000009264 30 1 0.000094582 0.000128733 0.000238658 31 6 -0.000046649 -0.000314704 0.000085402 32 1 0.000178674 0.000002264 -0.000024578 33 1 -0.000055785 0.000327150 0.000046548 34 1 0.000166941 -0.000098625 -0.000067763 35 8 -0.000635807 -0.000617683 -0.000379130 36 1 0.000701192 0.000413311 0.000267304 37 17 -0.000066866 -0.000435090 0.000042802 38 1 -0.000135198 0.000224323 -0.000195494 39 35 -0.000111340 -0.000009139 -0.000300951 40 8 0.000346200 -0.000092513 0.000322141 41 6 0.000184270 -0.000392888 -0.000180094 42 1 -0.001004178 0.000201396 0.000033929 43 1 -0.000000256 -0.000148463 0.000079722 44 1 0.000313137 0.000793834 -0.000167059 45 1 -0.000014321 -0.000387917 0.000052384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004178 RMS 0.000213534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 44 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 12 13 14 15 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05300 0.00008 0.00047 0.00055 0.00138 Eigenvalues --- 0.00166 0.00261 0.00270 0.00292 0.00332 Eigenvalues --- 0.00406 0.00411 0.00519 0.00550 0.00616 Eigenvalues --- 0.00777 0.00853 0.00948 0.01107 0.01277 Eigenvalues --- 0.01369 0.01594 0.01764 0.01887 0.02177 Eigenvalues --- 0.02396 0.02546 0.02650 0.02897 0.03158 Eigenvalues --- 0.03210 0.03351 0.04048 0.04124 0.04250 Eigenvalues --- 0.04606 0.04919 0.04969 0.05040 0.05160 Eigenvalues --- 0.05382 0.05574 0.05665 0.05759 0.05927 Eigenvalues --- 0.06142 0.06155 0.06340 0.06430 0.06509 Eigenvalues --- 0.06846 0.07113 0.07404 0.07960 0.08259 Eigenvalues --- 0.09078 0.09303 0.09599 0.09898 0.10094 Eigenvalues --- 0.10528 0.10807 0.11248 0.11335 0.11793 Eigenvalues --- 0.12760 0.13062 0.13433 0.13456 0.14102 Eigenvalues --- 0.14854 0.14945 0.15839 0.16227 0.17505 Eigenvalues --- 0.18169 0.18546 0.19167 0.19269 0.19619 Eigenvalues --- 0.20963 0.23665 0.24149 0.25430 0.27692 Eigenvalues --- 0.29749 0.31011 0.32373 0.34586 0.35857 Eigenvalues --- 0.38180 0.40629 0.44460 0.49085 0.49857 Eigenvalues --- 0.51509 0.53049 0.57169 0.58532 0.61200 Eigenvalues --- 0.63569 0.65952 0.67492 0.68472 0.72857 Eigenvalues --- 0.73210 0.73542 0.75727 0.76742 0.78917 Eigenvalues --- 0.80994 0.81013 0.81989 0.83600 0.84037 Eigenvalues --- 0.84205 0.84890 0.85434 0.86243 0.87438 Eigenvalues --- 0.87839 0.89080 0.91094 0.92022 0.93017 Eigenvalues --- 0.95587 0.98911 1.18690 1.20391 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54345 0.45147 -0.26770 -0.21609 -0.21137 Z43 Z45 X4 Z23 Z3 1 -0.19735 -0.16392 -0.14825 -0.13720 0.13065 RFO step: Lambda0=2.673641170D-11 Lambda=-5.32666419D-05. Linear search not attempted -- option 19 set. TrRot= 0.002494 -0.000517 -0.003872 -0.251823 0.000797 0.251811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.51955 0.00000 0.00000 0.00642 0.00906 -0.51049 Y1 2.47849 0.00008 0.00000 0.00037 -0.00017 2.47832 Z1 0.15355 -0.00005 0.00000 -0.00260 -0.00558 0.14797 X2 -2.89272 0.00001 0.00000 0.00688 0.00854 -2.88419 Y2 3.23694 -0.00002 0.00000 0.00283 0.00257 3.23951 Z2 -1.12973 0.00006 0.00000 -0.00048 -0.00148 -1.13121 X3 -2.65338 -0.00001 0.00000 0.00470 0.00479 -2.64859 Y3 2.94031 0.00004 0.00000 0.00227 0.00241 2.94272 Z3 -3.15904 0.00010 0.00000 -0.00044 -0.00168 -3.16072 X4 -3.11289 0.00001 0.00000 0.00990 0.01177 -3.10111 Y4 5.27099 0.00002 0.00000 0.00303 0.00273 5.27372 Z4 -0.89262 0.00004 0.00000 0.00035 -0.00008 -0.89270 X5 -5.27390 -0.00003 0.00000 0.00653 0.00888 -5.26502 Y5 1.87419 -0.00010 0.00000 0.00565 0.00524 1.87943 Z5 -0.21688 0.00021 0.00000 0.00191 0.00248 -0.21440 X6 -5.25577 -0.00005 0.00000 0.00252 0.00647 -5.24930 Y6 1.81242 0.00008 0.00000 0.01365 0.01283 1.82525 Z6 1.85056 -0.00014 0.00000 0.00172 0.00227 1.85283 X7 -5.16812 -0.00002 0.00000 0.01356 0.01642 -5.15169 Y7 -2.68267 0.00014 0.00000 0.00743 0.00687 -2.67581 Z7 0.50578 0.00020 0.00000 0.01410 0.01368 0.51946 X8 -4.67377 -0.00021 0.00000 0.02918 0.03351 -4.64026 Y8 -2.00847 -0.00023 0.00000 0.00950 0.00856 -1.99992 Z8 2.40237 -0.00033 0.00000 0.00870 0.00802 2.41039 X9 -3.03332 -0.00002 0.00000 0.00287 0.00501 -3.02831 Y9 -4.44004 0.00004 0.00000 0.00122 0.00082 -4.43922 Z9 -0.39410 0.00007 0.00000 0.00080 -0.00161 -0.39571 X10 -3.33332 0.00000 0.00000 -0.00711 -0.00652 -3.33984 Y10 -4.87898 -0.00005 0.00000 0.00621 0.00621 -4.87277 Z10 -2.39539 -0.00003 0.00000 0.00095 -0.00131 -2.39670 X11 -0.43359 0.00014 0.00000 0.00556 0.00794 -0.42566 Y11 -3.24994 -0.00003 0.00000 -0.00207 -0.00256 -3.25250 Z11 -0.08676 -0.00002 0.00000 -0.00673 -0.01092 -0.09768 X12 1.80800 -0.00019 0.00000 0.00254 0.00434 1.81234 Y12 -4.90279 -0.00008 0.00000 -0.00269 -0.00307 -4.90586 Z12 -0.80755 0.00002 0.00000 -0.01099 -0.01723 -0.82478 X13 1.35761 0.00010 0.00000 -0.00059 -0.00009 1.35752 Y13 -6.02147 0.00010 0.00000 -0.00479 -0.00483 -6.02630 Z13 -2.48292 0.00027 0.00000 -0.00803 -0.01415 -2.49707 X14 3.81382 0.00002 0.00000 0.00194 0.00321 3.81703 Y14 -2.96651 0.00012 0.00000 -0.00396 -0.00422 -2.97073 Z14 -1.51567 -0.00012 0.00000 -0.01666 -0.02407 -1.53974 X15 5.31546 -0.00012 0.00000 -0.00273 -0.00238 5.31308 Y15 -3.70864 0.00009 0.00000 -0.00460 -0.00464 -3.71327 Z15 -2.69222 0.00015 0.00000 -0.02136 -0.03007 -2.72229 X16 2.22196 0.00001 0.00000 0.00047 0.00071 2.22266 Y16 -1.01002 -0.00008 0.00000 -0.00164 -0.00160 -1.01163 Z16 -2.89822 -0.00002 0.00000 -0.01024 -0.01603 -2.91425 X17 1.99228 0.00001 0.00000 -0.00371 -0.00497 1.98731 Y17 -1.74242 -0.00001 0.00000 0.00147 0.00189 -1.74053 Z17 -4.81665 0.00018 0.00000 -0.01050 -0.01625 -4.83290 X18 2.94289 -0.00003 0.00000 0.00304 0.00317 2.94606 Y18 1.75523 0.00010 0.00000 -0.00224 -0.00218 1.75305 Z18 -3.07957 0.00009 0.00000 -0.00658 -0.01238 -3.09195 X19 2.02643 0.00003 0.00000 0.00297 0.00183 2.02825 Y19 2.54709 -0.00006 0.00000 0.00083 0.00123 2.54832 Z19 -4.74317 0.00004 0.00000 -0.00476 -0.00970 -4.75286 X20 4.97131 0.00004 0.00000 0.00321 0.00316 4.97447 Y20 1.99453 -0.00003 0.00000 -0.00461 -0.00453 1.99000 Z20 -3.31229 -0.00001 0.00000 -0.00755 -0.01486 -3.32716 X21 2.05926 0.00016 0.00000 0.00675 0.00869 2.06794 Y21 3.28123 0.00006 0.00000 -0.00373 -0.00412 3.27711 Z21 -0.76682 0.00007 0.00000 -0.00428 -0.00910 -0.77592 X22 3.40027 -0.00020 0.00000 0.00710 0.01022 3.41049 Y22 3.09889 0.00008 0.00000 -0.00647 -0.00718 3.09171 Z22 0.77042 -0.00026 0.00000 -0.00604 -0.01193 0.75849 X23 -0.19987 0.00020 0.00000 0.00325 0.00442 -0.19544 Y23 -1.06852 -0.00014 0.00000 -0.00180 -0.00198 -1.07050 Z23 -1.69209 -0.00005 0.00000 -0.00602 -0.00995 -1.70204 X24 -0.22625 -0.00010 0.00000 0.00982 0.01374 -0.21251 Y24 -2.63828 -0.00002 0.00000 -0.00257 -0.00345 -2.64174 Z24 1.88311 -0.00018 0.00000 -0.00730 -0.01153 1.87158 X25 -0.56845 0.00007 0.00000 0.00727 0.01111 -0.55734 Y25 1.19715 0.00008 0.00000 -0.00005 -0.00090 1.19625 Z25 1.73000 -0.00010 0.00000 -0.00346 -0.00666 1.72333 X26 -5.30469 0.00001 0.00000 0.00864 0.01021 -5.29448 Y26 -0.61806 -0.00008 0.00000 0.00295 0.00273 -0.61532 Z26 -1.19204 0.00024 0.00000 0.00959 0.00968 -1.18236 X27 -7.71454 0.00016 0.00000 0.01057 0.01352 -7.70102 Y27 -4.00696 -0.00015 0.00000 0.01707 0.01651 -3.99045 Z27 0.61128 -0.00012 0.00000 0.03905 0.04033 0.65161 X28 -7.71731 0.00013 0.00000 0.01692 0.02092 -7.69639 Y28 -5.54556 0.00038 0.00000 0.03005 0.02922 -5.51634 Z28 1.98093 -0.00014 0.00000 0.05254 0.05352 2.03445 X29 -9.16445 -0.00003 0.00000 0.01911 0.02251 -9.14194 Y29 -2.65959 0.00008 0.00000 0.02699 0.02633 -2.63325 Z29 1.17521 -0.00001 0.00000 0.03804 0.04070 1.21591 X30 -8.21140 0.00009 0.00000 -0.00469 -0.00318 -8.21458 Y30 -4.75817 0.00013 0.00000 0.00427 0.00408 -4.75408 Z30 -1.24510 0.00024 0.00000 0.04855 0.05008 -1.19502 X31 -7.63136 -0.00005 0.00000 0.00845 0.01013 -7.62123 Y31 3.25677 -0.00031 0.00000 0.00023 0.00002 3.25679 Z31 -1.09056 0.00009 0.00000 -0.00959 -0.00693 -1.09749 X32 -9.31118 0.00018 0.00000 0.00861 0.01077 -9.30041 Y32 2.24907 0.00000 0.00000 0.00176 0.00144 2.25051 Z32 -0.46036 -0.00002 0.00000 -0.00799 -0.00423 -0.46459 X33 -7.68125 -0.00006 0.00000 0.00453 0.00682 -7.67443 Y33 5.16448 0.00033 0.00000 0.00583 0.00547 5.16996 Z33 -0.31755 0.00005 0.00000 -0.02211 -0.01903 -0.33658 X34 -7.67448 0.00017 0.00000 0.01562 0.01572 -7.65876 Y34 3.38139 -0.00010 0.00000 -0.01343 -0.01323 3.36816 Z34 -3.14757 -0.00007 0.00000 -0.01030 -0.00759 -3.15516 X35 -2.93029 -0.00064 0.00000 0.00576 0.00901 -2.92129 Y35 -6.66685 -0.00062 0.00000 -0.00310 -0.00380 -6.67065 Z35 1.07746 -0.00038 0.00000 -0.00591 -0.00885 1.06862 X36 -4.28825 0.00070 0.00000 0.00293 0.00579 -4.28245 Y36 -7.76395 0.00041 0.00000 0.00041 -0.00018 -7.76413 Z36 0.59996 0.00027 0.00000 0.00049 -0.00161 0.59835 X37 2.09121 -0.00007 0.00000 0.00996 0.01127 2.10249 Y37 6.56996 -0.00044 0.00000 -0.00468 -0.00490 6.56506 Z37 -1.62455 0.00004 0.00000 -0.00170 -0.00589 -1.63044 X38 2.38002 -0.00014 0.00000 0.00509 0.00804 2.38807 Y38 -6.17542 0.00022 0.00000 -0.00057 -0.00125 -6.17668 Z38 0.69391 -0.00020 0.00000 -0.01091 -0.01785 0.67606 X39 5.53801 -0.00011 0.00000 0.01292 0.01655 5.55455 Y39 -1.68054 -0.00001 0.00000 -0.00605 -0.00693 -1.68747 Z39 1.51323 -0.00030 0.00000 -0.02360 -0.03209 1.48114 X40 -0.82042 0.00035 0.00000 -0.00036 0.00461 -0.81582 Y40 5.02496 -0.00009 0.00000 0.00679 0.00566 5.03062 Z40 3.13156 0.00032 0.00000 -0.00852 -0.01076 3.12080 X41 0.42498 0.00018 0.00000 -0.08523 -0.07849 0.34649 Y41 4.23453 -0.00039 0.00000 -0.00945 -0.01105 4.22348 Z41 5.39924 -0.00018 0.00000 0.02748 0.02418 5.42342 X42 2.45173 -0.00100 0.00000 -0.09123 -0.08469 2.36704 Y42 3.99104 0.00020 0.00000 -0.07370 -0.07528 3.91577 Z42 5.09737 0.00003 0.00000 0.08012 0.07521 5.17258 X43 0.10434 0.00000 0.00000 -0.07861 -0.07073 0.03361 Y43 5.62664 -0.00015 0.00000 0.01035 0.00846 5.63510 Z43 6.87795 0.00008 0.00000 0.01010 0.00733 6.88528 X44 -0.41832 0.00031 0.00000 -0.15351 -0.14637 -0.56469 Y44 2.44356 0.00079 0.00000 0.02543 0.02373 2.46729 Z44 5.95482 -0.00017 0.00000 0.01775 0.01481 5.96963 X45 -0.18474 -0.00001 0.00000 0.04994 0.05454 -0.13020 Y45 6.65075 -0.00039 0.00000 -0.01196 -0.01300 6.63775 Z45 2.61820 0.00005 0.00000 0.00157 -0.00088 2.61732 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.146370 0.001800 NO RMS Displacement 0.024068 0.001200 NO Predicted change in Energy=-2.915153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270138 1.311472 0.078301 2 6 0 -1.526245 1.714277 -0.598610 3 1 0 -1.401572 1.557218 -1.672580 4 1 0 -1.641038 2.790732 -0.472396 5 6 0 -2.786126 0.994550 -0.113458 6 1 0 -2.777811 0.965880 0.980477 7 6 0 -2.726159 -1.415976 0.274885 8 1 0 -2.455517 -1.058310 1.275522 9 6 0 -1.602511 -2.349132 -0.209401 10 1 0 -1.767368 -2.578561 -1.268279 11 6 0 -0.225247 -1.721149 -0.051690 12 6 0 0.959050 -2.596067 -0.436455 13 1 0 0.718367 -3.188978 -1.321393 14 6 0 2.019888 -1.572045 -0.814797 15 1 0 2.811563 -1.964979 -1.440575 16 6 0 1.176183 -0.535329 -1.542155 17 1 0 1.051642 -0.921049 -2.557461 18 6 0 1.558987 0.927675 -1.636189 19 1 0 1.073306 1.348513 -2.515106 20 1 0 2.632378 1.053064 -1.760656 21 6 0 1.094308 1.734172 -0.410599 22 1 0 1.804755 1.636060 0.401378 23 8 0 -0.103425 -0.566483 -0.900683 24 1 0 -0.112458 -1.397947 0.990398 25 1 0 -0.294930 0.633026 0.911949 26 8 0 -2.801720 -0.325615 -0.625679 27 6 0 -4.075202 -2.111655 0.344819 28 1 0 -4.072755 -2.919122 1.076584 29 1 0 -4.837704 -1.393456 0.643434 30 1 0 -4.346967 -2.515752 -0.632377 31 6 0 -4.032980 1.723420 -0.580766 32 1 0 -4.921565 1.190918 -0.245853 33 1 0 -4.061132 2.735823 -0.178111 34 1 0 -4.052841 1.782352 -1.669639 35 8 0 -1.545877 -3.529956 0.565488 36 1 0 -2.266176 -4.108599 0.316634 37 17 0 1.112588 3.474082 -0.862793 38 1 0 1.263710 -3.268556 0.357756 39 35 0 2.939344 -0.892972 0.783785 40 8 0 -0.431711 2.662088 1.651457 41 6 0 0.183355 2.234969 2.869950 42 1 0 1.252585 2.072134 2.737210 43 1 0 0.017786 2.981966 3.643534 44 1 0 -0.298823 1.305634 3.158993 45 1 0 -0.068901 3.512545 1.385027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482655 0.000000 3 H 2.099075 1.092531 0.000000 4 H 2.090657 1.089891 1.737625 0.000000 5 C 2.543110 1.529928 2.159734 2.160170 0.000000 6 H 2.687338 2.149425 3.046708 2.594837 1.094342 7 C 3.675549 3.464285 3.793025 4.408209 2.442343 8 H 3.438763 3.473206 4.079595 4.305081 2.500560 9 C 3.906151 4.082719 4.176224 5.146733 3.548290 10 H 4.380334 4.351443 4.171563 5.429428 3.890836 11 C 3.035737 3.714010 3.841707 4.747476 3.733221 12 C 4.128527 4.978157 4.934604 5.981584 5.198385 13 H 4.815635 5.440829 5.209977 6.484175 5.589498 14 C 3.788998 4.839598 4.715343 5.705562 5.493365 15 H 4.747525 5.749992 5.496381 6.586335 6.469480 16 C 2.851034 3.640621 3.322737 4.488184 4.481250 17 H 3.698444 4.174631 3.597649 5.037394 4.936713 18 C 2.536231 3.348726 3.026971 3.881437 4.604692 19 H 2.920954 3.250294 2.622675 3.690572 4.559432 20 H 3.445741 4.368261 4.066286 4.789696 5.663645 21 C 1.509771 2.627364 2.802378 2.932960 3.961452 22 H 2.124833 3.478743 3.819430 3.737678 4.663988 23 O 2.124363 2.705094 2.605977 3.717334 3.202098 24 H 2.863169 3.769573 4.181658 4.692692 3.753804 25 H 1.075115 2.228683 2.959489 2.895533 2.718128 26 O 3.095893 2.405978 2.569335 3.329009 1.416139 27 C 5.125168 4.693079 4.967779 5.534112 3.394148 28 H 5.775327 5.546114 5.893280 6.396486 4.288175 29 H 5.338415 4.708124 5.086984 5.382489 3.237967 30 H 5.636776 5.084364 5.132881 5.958727 3.876561 31 C 3.842272 2.506815 2.853768 2.621505 1.517983 32 H 4.664267 3.453482 3.815768 3.656855 2.148532 33 H 4.057852 2.765145 3.270445 2.438540 2.159132 34 H 4.193551 2.745073 2.660812 2.875242 2.155667 35 O 5.030337 5.371917 5.559597 6.406041 4.740289 36 H 5.780843 5.940627 6.066795 6.972384 5.147568 37 Cl 2.733948 3.182789 3.263605 2.863884 4.680765 38 H 4.838124 5.790260 5.874869 6.770649 5.898923 39 Br 3.957026 5.352593 5.557042 6.010621 6.094981 40 O 2.079685 2.675659 3.634637 2.447401 3.382141 41 C 2.975198 3.901891 4.858592 3.848189 4.388300 42 H 3.157070 4.356335 5.172614 4.380754 5.059514 43 H 3.947700 4.689013 5.683797 4.441750 5.091830 44 H 3.080831 3.974057 4.962202 4.146570 4.122182 45 H 2.567635 3.048349 3.866299 2.538237 3.996131 6 7 8 9 10 6 H 0.000000 7 C 2.484706 0.000000 8 H 2.070814 1.096561 0.000000 9 C 3.713011 1.538798 2.144490 0.000000 10 H 4.317518 2.156905 3.042308 1.095918 0.000000 11 C 3.847217 2.540540 2.678610 1.521871 2.143217 12 C 5.353438 3.934385 4.117625 2.583433 2.850542 13 H 5.897857 4.190036 4.621392 2.707091 2.560138 14 C 5.716816 4.872035 4.966146 3.753950 3.944873 15 H 6.759625 5.823279 5.995112 4.598631 4.623070 16 C 4.924568 4.393796 4.626236 3.575927 3.593646 17 H 5.544566 4.747517 5.197188 3.820645 3.515131 18 C 5.065196 5.244747 5.342138 4.771609 4.847028 19 H 5.215037 5.464648 5.710889 5.113594 5.004589 20 H 6.065605 6.241275 6.289910 5.649391 5.726159 21 C 4.185531 4.998928 4.821018 4.897620 5.246376 22 H 4.667377 5.464440 5.116022 5.278662 5.771555 23 O 3.610989 2.997054 3.241929 2.429603 2.636720 24 H 3.562567 2.709930 2.384655 2.136476 3.038782 25 H 2.506030 3.242705 2.767841 3.443903 4.151597 26 O 2.061133 1.416196 2.066703 2.388726 2.560973 27 C 3.399780 1.519466 2.144556 2.545144 2.854152 28 H 4.096262 2.171518 2.473389 2.842666 3.305930 29 H 3.150115 2.143585 2.487302 3.479528 3.806059 30 H 4.145517 2.158623 3.056435 2.781854 2.657565 31 C 2.141680 3.506527 3.697596 4.757181 4.910470 32 H 2.479961 3.447735 3.668106 4.852773 5.020288 33 H 2.474254 4.384608 4.368809 5.648235 5.890033 34 H 3.052121 3.971217 4.392583 5.020516 4.939842 35 O 4.680002 2.438530 2.727751 1.413509 2.077718 36 H 5.143228 2.731949 3.203058 1.952662 2.258711 37 Cl 4.982362 6.320044 6.151939 6.458212 6.715136 38 H 5.886606 4.399770 4.422684 3.063043 3.508207 39 Br 6.014972 5.712306 5.419748 4.871885 5.404194 40 O 2.971788 4.877504 4.251880 5.472284 6.145993 41 C 3.734863 5.341257 4.511268 5.803939 6.640807 42 H 4.533652 5.836125 5.068159 6.031723 6.840542 43 H 4.355667 6.182145 5.296087 6.774296 7.630998 44 H 3.317641 4.649429 3.713088 5.138384 6.069952 45 H 3.739967 5.708218 5.157581 6.265255 6.857579 11 12 13 14 15 11 C 0.000000 12 C 1.521869 0.000000 13 H 2.158027 1.092057 0.000000 14 C 2.375962 1.522216 2.136603 0.000000 15 H 3.348234 2.199621 2.427725 1.082933 0.000000 16 C 2.364669 2.348693 2.701886 1.521731 2.174554 17 H 2.923951 2.704242 2.604311 2.097182 2.331211 18 C 3.565164 3.770417 4.213380 2.671276 3.158268 19 H 4.144572 4.460219 4.705290 3.509519 3.892991 20 H 4.333918 4.227256 4.674540 2.856745 3.040254 21 C 3.716084 4.332428 5.020786 3.457043 4.206368 22 H 3.949307 4.396371 5.237287 3.437630 4.168205 23 O 1.438362 2.337429 2.780256 2.350955 3.277870 24 H 1.096872 2.149309 3.040139 2.799274 3.844613 25 H 2.544719 3.717217 4.541179 3.633507 4.683407 26 O 2.985832 4.397061 4.590630 4.983699 5.904279 27 C 3.889970 5.117493 5.187986 6.227842 7.115945 28 H 4.184670 5.264287 5.364510 6.520141 7.391909 29 H 4.676039 6.017872 6.160712 7.013194 7.948648 30 H 4.237590 5.310240 5.156121 6.438998 7.225032 31 C 5.161764 6.602966 6.874263 6.895801 7.822489 32 H 5.529307 6.997087 7.221435 7.492759 8.437317 33 H 5.881716 7.327893 7.697660 7.479431 8.421715 34 H 5.435325 6.768334 6.899263 6.990048 7.824002 35 O 2.323093 2.854943 2.967051 4.295729 5.045863 36 H 3.162432 3.641014 3.526519 5.107307 5.785009 37 Cl 5.425690 6.087039 6.690448 5.127270 5.727454 38 H 2.186117 1.084357 1.767279 2.196551 2.707242 39 Br 3.376171 2.882894 3.825724 1.965199 2.472510 40 O 4.707026 5.825957 6.662994 5.479108 6.441213 41 C 4.934957 5.905330 6.875522 5.607457 6.567166 42 H 4.934667 5.652469 6.666105 5.146411 6.015196 43 H 5.986070 6.974721 7.951219 6.680131 7.624016 44 H 4.413083 5.452775 6.427291 5.426644 6.444178 45 H 5.429562 6.456750 7.270139 5.920753 6.803261 16 17 18 19 20 16 C 0.000000 17 H 1.093223 0.000000 18 C 1.515177 2.126951 0.000000 19 H 2.122752 2.270060 1.088801 0.000000 20 H 2.165927 2.651556 1.087835 1.757041 0.000000 21 C 2.537273 3.414826 1.538972 2.139656 2.156901 22 H 2.981166 3.982551 2.171149 3.020527 2.387307 23 O 1.431731 2.050563 2.353102 2.767357 3.293494 24 H 2.969600 3.764288 3.886026 4.608431 4.594549 25 H 3.090607 4.033015 3.164937 3.758816 3.986023 26 O 4.087496 4.351404 4.648401 4.624766 5.719996 27 C 5.798493 6.010432 6.701194 6.830744 7.709741 28 H 6.331794 6.592270 7.339857 7.589130 8.293794 29 H 6.456006 6.719619 7.176488 7.241188 8.219929 30 H 5.937588 5.949286 6.909784 6.917844 7.919642 31 C 5.758610 6.062501 5.746061 5.473242 6.802097 32 H 6.468606 6.744119 6.633241 6.411929 7.705563 33 H 6.323805 6.721196 6.081211 5.809357 7.080904 34 H 5.721065 5.844001 5.676636 5.213483 6.725496 35 O 4.562846 4.827661 5.861573 6.336374 6.623658 36 H 5.298414 5.424833 6.618870 6.996496 7.413079 37 Cl 4.067057 4.710922 2.698444 2.692532 2.996205 38 H 3.329843 3.748900 4.655251 5.441224 5.003731 39 Br 2.940517 3.837725 3.328125 4.403298 3.217991 40 O 4.796660 5.723128 4.216595 4.620693 4.860053 41 C 5.303482 6.338072 4.889444 5.529615 5.370021 42 H 5.011753 6.085480 4.531036 5.304960 4.813848 43 H 6.372175 7.399643 5.871191 6.458416 6.305714 44 H 5.259807 6.281697 5.156363 5.837806 5.732249 45 H 5.148195 6.037846 4.296430 4.604206 4.820921 21 22 23 24 25 21 C 0.000000 22 H 1.083359 0.000000 23 O 2.639651 3.191819 0.000000 24 H 3.637202 3.637011 2.065818 0.000000 25 H 2.211704 2.382317 2.182002 2.040662 0.000000 26 O 4.412257 5.111030 2.722947 3.315680 3.093104 27 C 6.487285 6.972981 4.440028 4.077928 4.705887 28 H 7.110794 7.466640 5.019968 4.243272 5.188143 29 H 6.788358 7.304712 5.047928 4.737970 4.981519 30 H 6.907859 7.493322 4.677530 4.670542 5.358988 31 C 5.130122 5.920421 4.559321 5.251855 4.170153 32 H 6.042598 6.772034 5.170275 5.599826 4.801823 33 H 5.256987 5.996158 5.204880 5.834851 4.449074 34 H 5.299117 6.214655 4.658992 5.719853 4.701855 35 O 5.969453 6.159659 3.607285 2.603979 4.360657 36 H 6.779358 7.041361 4.325037 3.527052 5.169451 37 Cl 1.797805 2.335711 4.219749 5.354598 3.633512 38 H 5.064223 4.934561 3.279318 2.406918 4.237786 39 Br 3.425288 2.798130 3.493204 3.100190 3.578495 40 O 2.727972 2.759929 4.128542 4.125870 2.163948 41 C 3.441312 3.013549 4.706171 4.101012 2.574635 42 H 3.169853 2.439501 4.694180 4.117785 2.792384 43 H 4.376286 3.939073 5.766809 5.122473 3.616195 44 H 3.855703 3.484058 4.474815 3.470862 2.345554 45 H 2.782074 2.828312 4.675909 4.926516 2.926862 26 27 28 29 30 26 O 0.000000 27 C 2.398658 0.000000 28 H 3.352538 1.089720 0.000000 29 H 2.626054 1.089215 1.760802 0.000000 30 H 2.680398 1.091816 1.777202 1.768633 0.000000 31 C 2.390934 3.945414 4.929665 3.444004 4.251098 32 H 2.633987 3.460089 4.400199 2.734384 3.770805 33 H 3.340484 4.875622 5.792478 4.281231 5.278929 34 H 2.664336 4.384271 5.444815 4.006504 4.431267 35 O 3.641953 2.908223 2.649424 3.925153 3.210856 36 H 3.935191 2.694653 2.292619 3.753872 2.787018 37 Cl 5.460378 7.718287 8.457070 7.833749 8.107894 38 H 5.114271 5.462836 5.395987 6.389434 5.746893 39 Br 5.938712 7.133143 7.304830 7.794399 7.597977 40 O 4.441696 6.145807 6.688616 6.072588 6.881508 41 C 5.261813 6.588227 6.920642 6.582847 7.440394 42 H 5.787539 7.184214 7.485290 7.313401 7.984848 43 H 6.092281 7.319771 7.625261 7.191710 8.219452 44 H 4.821743 5.818803 6.035524 5.849321 6.735350 45 H 5.122764 6.983130 7.582369 6.881881 7.662384 31 32 33 34 35 31 C 0.000000 32 H 1.088719 0.000000 33 H 1.089900 1.769651 0.000000 34 H 1.090648 1.769646 1.770263 0.000000 35 O 5.924318 5.860051 6.792601 6.285005 0.000000 36 H 6.159494 5.954189 7.093148 6.468443 0.956863 37 Cl 5.442539 6.481085 5.270787 5.494962 7.626531 38 H 7.338636 7.649110 8.043237 7.608398 2.829358 39 Br 7.571051 8.197356 7.943554 7.878280 5.207547 40 O 4.339707 5.091455 4.065151 4.991613 6.384521 41 C 5.472348 6.071118 5.249495 6.225599 6.444777 42 H 6.250421 6.913417 6.097144 6.903031 6.628060 43 H 5.986430 6.537000 5.594919 6.799918 7.370519 44 H 5.301346 5.742463 5.228448 6.134786 5.627108 45 H 4.772759 5.621216 4.357132 5.310021 7.242232 36 37 38 39 40 36 H 0.000000 37 Cl 8.384757 0.000000 38 H 3.628700 6.853885 0.000000 39 Br 6.136443 5.011928 2.938137 0.000000 40 O 7.140673 3.060334 6.302432 4.975471 0.000000 41 C 7.263641 4.041317 6.145492 4.661714 1.430196 42 H 7.512811 3.865887 5.846785 3.931015 2.088961 43 H 8.158484 4.663448 7.170613 5.632834 2.067061 44 H 6.423659 4.782156 5.586739 4.578341 2.032312 45 H 8.003206 2.539703 6.986735 5.368390 0.962233 41 42 43 44 45 41 C 0.000000 42 H 1.089673 0.000000 43 H 1.088049 1.781557 0.000000 44 H 1.086143 1.781093 1.773447 0.000000 45 H 1.975051 2.376870 2.321612 2.840823 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013844 1.312101 0.077465 2 6 0 -1.208040 1.932505 -0.544838 3 1 0 -1.154810 1.769994 -1.623902 4 1 0 -1.131361 3.011040 -0.407927 5 6 0 -2.552493 1.433013 -0.012265 6 1 0 -2.505886 1.389534 1.080219 7 6 0 -2.891629 -0.956903 0.359663 8 1 0 -2.524210 -0.663510 1.350304 9 6 0 -1.964816 -2.062451 -0.175764 10 1 0 -2.208410 -2.246884 -1.228229 11 6 0 -0.495084 -1.681551 -0.071382 12 6 0 0.505364 -2.741364 -0.509544 13 1 0 0.131660 -3.273101 -1.387149 14 6 0 1.710320 -1.909368 -0.925482 15 1 0 2.397422 -2.424095 -1.585551 16 6 0 1.028840 -0.734424 -1.611599 17 1 0 0.799844 -1.080281 -2.623074 18 6 0 1.652931 0.642520 -1.713063 19 1 0 1.212215 1.151351 -2.568836 20 1 0 2.726133 0.583867 -1.880935 21 6 0 1.382432 1.501121 -0.464836 22 1 0 2.097118 1.272594 0.316616 23 8 0 -0.210706 -0.554159 -0.918142 24 1 0 -0.287321 -1.395611 0.966982 25 1 0 -0.121615 0.637445 0.907584 26 8 0 -2.814626 0.141579 -0.530853 27 6 0 -4.336176 -1.412198 0.481186 28 1 0 -4.443305 -2.217338 1.207659 29 1 0 -4.951719 -0.577897 0.815010 30 1 0 -4.711738 -1.751437 -0.486250 31 6 0 -3.673336 2.370412 -0.423687 32 1 0 -4.626126 1.993702 -0.055463 33 1 0 -3.511406 3.367523 -0.014505 34 1 0 -3.725916 2.445617 -1.510468 35 8 0 -2.080950 -3.245226 0.589456 36 1 0 -2.899128 -3.688831 0.367225 37 17 0 1.681012 3.217786 -0.907570 38 1 0 0.721358 -3.466053 0.267633 39 35 0 2.795248 -1.417957 0.637673 40 8 0 0.121147 2.650468 1.663542 41 6 0 0.701602 2.109014 2.853230 42 1 0 1.720932 1.767231 2.675637 43 1 0 0.697424 2.863500 3.637184 44 1 0 0.078971 1.272366 3.156642 45 1 0 0.613637 3.429557 1.387197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779771 0.2289173 0.1553460 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.3780691147 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3312850102 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000594 0.001871 -0.004626 Ang= 0.58 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23185200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2765 1339. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2422 1024. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703301 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016368 0.000049755 -0.000041088 2 6 -0.000023652 -0.000005810 0.000028632 3 1 -0.000017915 0.000009587 0.000016938 4 1 0.000013491 0.000004856 0.000014488 5 6 0.000056046 -0.000022152 0.000056217 6 1 0.000007218 0.000015961 0.000012968 7 6 -0.000092395 0.000066245 0.000079177 8 1 -0.000141090 -0.000083191 -0.000214412 9 6 0.000010809 -0.000035825 -0.000023959 10 1 0.000007681 0.000034316 0.000076155 11 6 0.000017229 -0.000046068 0.000001196 12 6 -0.000062403 -0.000043616 -0.000004461 13 1 0.000028832 0.000042351 0.000092019 14 6 -0.000033626 0.000045508 -0.000028208 15 1 -0.000014981 0.000006704 0.000031045 16 6 -0.000007544 -0.000041381 -0.000007528 17 1 -0.000002307 -0.000012445 0.000031096 18 6 -0.000018136 0.000030923 0.000017591 19 1 0.000006283 -0.000009872 -0.000020796 20 1 0.000045314 0.000007927 -0.000013463 21 6 0.000048405 -0.000012447 -0.000005988 22 1 0.000045314 0.000008139 0.000017763 23 8 0.000028005 -0.000068108 -0.000008814 24 1 -0.000044765 0.000004551 -0.000084001 25 1 0.000056519 -0.000024970 0.000043284 26 8 0.000025388 -0.000127909 0.000172212 27 6 0.000111522 -0.000022801 -0.000141900 28 1 0.000021508 0.000093751 -0.000104892 29 1 -0.000001254 0.000006781 -0.000010504 30 1 0.000091568 0.000076295 0.000243339 31 6 -0.000034169 -0.000082981 0.000092641 32 1 0.000013678 0.000021232 -0.000024300 33 1 -0.000012579 0.000081915 0.000017588 34 1 0.000014347 -0.000034932 -0.000145670 35 8 0.000062091 0.000083752 0.000020244 36 1 -0.000042790 -0.000025504 -0.000052201 37 17 -0.000002677 -0.000025936 -0.000041131 38 1 -0.000047112 0.000073213 -0.000075210 39 35 -0.000013898 0.000027569 -0.000078773 40 8 -0.000243980 -0.000014920 -0.000130482 41 6 -0.000166684 0.000213959 0.000147668 42 1 0.000457396 -0.000065903 -0.000039123 43 1 -0.000075381 -0.000003640 -0.000046661 44 1 -0.000134267 -0.000386286 0.000234028 45 1 0.000048594 0.000191407 -0.000102726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457396 RMS 0.000090252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 45 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05300 0.00012 0.00038 0.00060 0.00138 Eigenvalues --- 0.00168 0.00258 0.00269 0.00293 0.00333 Eigenvalues --- 0.00402 0.00411 0.00518 0.00533 0.00613 Eigenvalues --- 0.00777 0.00854 0.00946 0.01107 0.01277 Eigenvalues --- 0.01369 0.01593 0.01764 0.01887 0.02176 Eigenvalues --- 0.02396 0.02546 0.02649 0.02894 0.03158 Eigenvalues --- 0.03210 0.03348 0.04048 0.04123 0.04250 Eigenvalues --- 0.04606 0.04919 0.04970 0.05040 0.05160 Eigenvalues --- 0.05381 0.05575 0.05665 0.05759 0.05927 Eigenvalues --- 0.06142 0.06155 0.06340 0.06430 0.06508 Eigenvalues --- 0.06846 0.07114 0.07404 0.07960 0.08259 Eigenvalues --- 0.09077 0.09303 0.09598 0.09899 0.10094 Eigenvalues --- 0.10529 0.10807 0.11247 0.11334 0.11793 Eigenvalues --- 0.12759 0.13058 0.13433 0.13454 0.14102 Eigenvalues --- 0.14855 0.14944 0.15839 0.16226 0.17504 Eigenvalues --- 0.18170 0.18546 0.19168 0.19272 0.19620 Eigenvalues --- 0.20963 0.23664 0.24148 0.25430 0.27692 Eigenvalues --- 0.29749 0.31011 0.32372 0.34584 0.35860 Eigenvalues --- 0.38180 0.40629 0.44459 0.49085 0.49857 Eigenvalues --- 0.51508 0.53049 0.57169 0.58532 0.61198 Eigenvalues --- 0.63572 0.65954 0.67490 0.68470 0.72857 Eigenvalues --- 0.73211 0.73542 0.75728 0.76745 0.78920 Eigenvalues --- 0.80995 0.81014 0.81989 0.83601 0.84036 Eigenvalues --- 0.84204 0.84890 0.85434 0.86240 0.87436 Eigenvalues --- 0.87835 0.89081 0.91094 0.92021 0.93016 Eigenvalues --- 0.95587 0.98911 1.18679 1.20389 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54345 0.45144 -0.26771 -0.21616 -0.21136 Z43 Z45 X4 Z23 Z3 1 -0.19729 -0.16378 -0.14819 -0.13727 0.13063 RFO step: Lambda0=1.070012529D-08 Lambda=-8.43755498D-06. Linear search not attempted -- option 19 set. TrRot= 0.000530 0.000221 -0.000790 -0.497785 0.000316 0.497838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.51049 0.00002 0.00000 -0.00027 0.00017 -0.51032 Y1 2.47832 0.00005 0.00000 -0.00184 -0.00166 2.47666 Z1 0.14797 -0.00004 0.00000 -0.00067 -0.00094 0.14702 X2 -2.88419 -0.00002 0.00000 0.00149 0.00153 -2.88265 Y2 3.23951 -0.00001 0.00000 0.00205 0.00229 3.24181 Z2 -1.13121 0.00003 0.00000 -0.00186 -0.00136 -1.13257 X3 -2.64859 -0.00002 0.00000 0.00382 0.00331 -2.64527 Y3 2.94272 0.00001 0.00000 0.00569 0.00625 2.94897 Z3 -3.16072 0.00002 0.00000 -0.00210 -0.00171 -3.16243 X4 -3.10111 0.00001 0.00000 0.00338 0.00338 -3.09773 Y4 5.27372 0.00000 0.00000 0.00191 0.00210 5.27582 Z4 -0.89270 0.00001 0.00000 0.00150 0.00236 -0.89034 X5 -5.26502 0.00006 0.00000 -0.00146 -0.00109 -5.26610 Y5 1.87943 -0.00002 0.00000 0.00382 0.00379 1.88322 Z5 -0.21440 0.00006 0.00000 -0.00760 -0.00665 -0.22105 X6 -5.24930 0.00001 0.00000 -0.00993 -0.00899 -5.25829 Y6 1.82525 0.00002 0.00000 0.01125 0.01091 1.83616 Z6 1.85283 0.00001 0.00000 -0.00721 -0.00626 1.84657 X7 -5.15169 -0.00009 0.00000 0.00436 0.00518 -5.14651 Y7 -2.67581 0.00007 0.00000 0.00702 0.00689 -2.66891 Z7 0.51946 0.00008 0.00000 0.00719 0.00743 0.52688 X8 -4.64026 -0.00014 0.00000 0.00895 0.01026 -4.63000 Y8 -1.99992 -0.00008 0.00000 0.01318 0.01279 -1.98713 Z8 2.41039 -0.00021 0.00000 0.00299 0.00318 2.41357 X9 -3.02831 0.00001 0.00000 0.00105 0.00171 -3.02660 Y9 -4.43922 -0.00004 0.00000 0.00289 0.00301 -4.43621 Z9 -0.39571 -0.00002 0.00000 0.00786 0.00724 -0.38847 X10 -3.33984 0.00001 0.00000 -0.00434 -0.00421 -3.34405 Y10 -4.87277 0.00003 0.00000 -0.00304 -0.00264 -4.87541 Z10 -2.39670 0.00008 0.00000 0.01024 0.00964 -2.38705 X11 -0.42566 0.00002 0.00000 0.00230 0.00297 -0.42269 Y11 -3.25250 -0.00005 0.00000 0.00209 0.00230 -3.25020 Z11 -0.09768 0.00000 0.00000 -0.00174 -0.00290 -0.10058 X12 1.81234 -0.00006 0.00000 0.00031 0.00087 1.81321 Y12 -4.90586 -0.00004 0.00000 0.00092 0.00136 -4.90449 Z12 -0.82478 0.00000 0.00000 -0.00420 -0.00623 -0.83101 X13 1.35752 0.00003 0.00000 -0.00222 -0.00207 1.35545 Y13 -6.02630 0.00004 0.00000 0.00048 0.00115 -6.02515 Z13 -2.49707 0.00009 0.00000 -0.00312 -0.00520 -2.50227 X14 3.81703 -0.00003 0.00000 -0.00008 0.00017 3.81721 Y14 -2.97073 0.00005 0.00000 0.00013 0.00079 -2.96995 Z14 -1.53974 -0.00003 0.00000 -0.00752 -0.00982 -1.54956 X15 5.31308 -0.00001 0.00000 -0.00216 -0.00219 5.31090 Y15 -3.71327 0.00001 0.00000 -0.00106 -0.00015 -3.71342 Z15 -2.72229 0.00003 0.00000 -0.00953 -0.01236 -2.73465 X16 2.22266 -0.00001 0.00000 -0.00070 -0.00093 2.22173 Y16 -1.01163 -0.00004 0.00000 0.00142 0.00220 -1.00943 Z16 -2.91425 -0.00001 0.00000 -0.00528 -0.00684 -2.92109 X17 1.98731 0.00000 0.00000 -0.00088 -0.00161 1.98571 Y17 -1.74053 -0.00001 0.00000 0.00395 0.00500 -1.73553 Z17 -4.83290 0.00003 0.00000 -0.00630 -0.00791 -4.84081 X18 2.94606 -0.00002 0.00000 -0.00033 -0.00075 2.94530 Y18 1.75305 0.00003 0.00000 0.00203 0.00287 1.75592 Z18 -3.09195 0.00002 0.00000 -0.00108 -0.00242 -3.09437 X19 2.02825 0.00001 0.00000 -0.00057 -0.00150 2.02676 Y19 2.54832 -0.00001 0.00000 0.00462 0.00566 2.55398 Z19 -4.75286 -0.00002 0.00000 0.00012 -0.00085 -4.75371 X20 4.97447 0.00005 0.00000 -0.00022 -0.00072 4.97375 Y20 1.99000 0.00001 0.00000 0.00206 0.00305 1.99305 Z20 -3.32716 -0.00001 0.00000 -0.00151 -0.00338 -3.33054 X21 2.06794 0.00005 0.00000 0.00063 0.00078 2.06872 Y21 3.27711 -0.00001 0.00000 -0.00112 -0.00067 3.27644 Z21 -0.77592 -0.00001 0.00000 0.00187 0.00100 -0.77491 X22 3.41049 0.00005 0.00000 0.00093 0.00151 3.41200 Y22 3.09171 0.00001 0.00000 -0.00390 -0.00362 3.08809 Z22 0.75849 0.00002 0.00000 0.00169 0.00042 0.75891 X23 -0.19544 0.00003 0.00000 -0.00087 -0.00075 -0.19620 Y23 -1.07050 -0.00007 0.00000 -0.00055 -0.00008 -1.07058 Z23 -1.70204 -0.00001 0.00000 -0.00547 -0.00637 -1.70842 X24 -0.21251 -0.00004 0.00000 0.00704 0.00823 -0.20429 Y24 -2.64174 0.00000 0.00000 0.00499 0.00492 -2.63682 Z24 1.87158 -0.00008 0.00000 -0.00296 -0.00409 1.86749 X25 -0.55734 0.00006 0.00000 -0.00097 -0.00002 -0.55736 Y25 1.19625 -0.00002 0.00000 -0.00559 -0.00566 1.19059 Z25 1.72333 0.00004 0.00000 -0.00356 -0.00401 1.71932 X26 -5.29448 0.00003 0.00000 0.00223 0.00247 -5.29202 Y26 -0.61532 -0.00013 0.00000 0.00061 0.00073 -0.61459 Z26 -1.18236 0.00017 0.00000 0.00068 0.00126 -1.18110 X27 -7.70102 0.00011 0.00000 0.00459 0.00551 -7.69550 Y27 -3.99045 -0.00002 0.00000 0.00977 0.00948 -3.98097 Z27 0.65161 -0.00014 0.00000 0.01899 0.01973 0.67135 X28 -7.69639 0.00002 0.00000 0.00810 0.00949 -7.68690 Y28 -5.51634 0.00009 0.00000 0.01510 0.01460 -5.50174 Z28 2.03445 -0.00010 0.00000 0.02412 0.02464 2.05908 X29 -9.14194 0.00000 0.00000 0.00686 0.00787 -9.13407 Y29 -2.63325 0.00001 0.00000 0.01256 0.01211 -2.62114 Z29 1.21591 -0.00001 0.00000 0.01794 0.01929 1.23520 X30 -8.21458 0.00009 0.00000 -0.00120 -0.00074 -8.21532 Y30 -4.75408 0.00008 0.00000 0.00265 0.00261 -4.75147 Z30 -1.19502 0.00024 0.00000 0.02480 0.02557 -1.16945 X31 -7.62123 -0.00003 0.00000 0.00174 0.00179 -7.61944 Y31 3.25679 -0.00008 0.00000 -0.00048 -0.00049 3.25630 Z31 -1.09749 0.00009 0.00000 -0.02376 -0.02194 -1.11943 X32 -9.30041 0.00001 0.00000 -0.00085 -0.00058 -9.30099 Y32 2.25051 0.00002 0.00000 0.00503 0.00483 2.25534 Z32 -0.46459 -0.00002 0.00000 -0.02226 -0.02013 -0.48473 X33 -7.67443 -0.00001 0.00000 0.00019 0.00034 -7.67408 Y33 5.16996 0.00008 0.00000 0.00516 0.00504 5.17499 Z33 -0.33658 0.00002 0.00000 -0.03714 -0.03503 -0.37161 X34 -7.65876 0.00001 0.00000 0.00737 0.00684 -7.65192 Y34 3.36816 -0.00003 0.00000 -0.01480 -0.01451 3.35365 Z34 -3.15516 -0.00015 0.00000 -0.02548 -0.02365 -3.17881 X35 -2.92129 0.00006 0.00000 0.00293 0.00411 -2.91718 Y35 -6.67065 0.00008 0.00000 0.00785 0.00775 -6.66290 Z35 1.06862 0.00002 0.00000 0.01500 0.01402 1.08264 X36 -4.28245 -0.00004 0.00000 0.00420 0.00531 -4.27714 Y36 -7.76413 -0.00003 0.00000 0.00488 0.00479 -7.75934 Z36 0.59835 -0.00005 0.00000 0.01681 0.01604 0.61439 X37 2.10249 0.00000 0.00000 0.00118 0.00091 2.10340 Y37 6.56506 -0.00003 0.00000 0.00035 0.00092 6.56599 Z37 -1.63044 -0.00004 0.00000 0.00699 0.00661 -1.62383 X38 2.38807 -0.00005 0.00000 0.00199 0.00303 2.39110 Y38 -6.17668 0.00007 0.00000 0.00136 0.00161 -6.17507 Z38 0.67606 -0.00008 0.00000 -0.00462 -0.00701 0.66905 X39 5.55455 -0.00001 0.00000 0.00602 0.00704 5.56160 Y39 -1.68747 0.00003 0.00000 0.00012 0.00041 -1.68706 Z39 1.48114 -0.00008 0.00000 -0.01095 -0.01354 1.46760 X40 -0.81582 -0.00024 0.00000 -0.00859 -0.00746 -0.82327 Y40 5.03062 -0.00001 0.00000 -0.01198 -0.01227 5.01835 Z40 3.12080 -0.00013 0.00000 0.00643 0.00663 3.12743 X41 0.34649 -0.00017 0.00000 -0.01469 -0.01287 0.33362 Y41 4.22348 0.00021 0.00000 -0.02043 -0.02101 4.20247 Z41 5.42342 0.00015 0.00000 0.00792 0.00767 5.43109 X42 2.36704 0.00046 0.00000 -0.01088 -0.00912 2.35792 Y42 3.91577 -0.00007 0.00000 -0.01375 -0.01419 3.90158 Z42 5.17258 -0.00004 0.00000 0.01421 0.01335 5.18593 X43 0.03361 -0.00008 0.00000 -0.02585 -0.02371 0.00990 Y43 5.63510 0.00000 0.00000 -0.02671 -0.02753 5.60757 Z43 6.88528 -0.00005 0.00000 0.01114 0.01119 6.89648 X44 -0.56469 -0.00013 0.00000 -0.01182 -0.00976 -0.57445 Y44 2.46729 -0.00039 0.00000 -0.02711 -0.02782 2.43947 Z44 5.96963 0.00023 0.00000 -0.00094 -0.00120 5.96843 X45 -0.13020 0.00005 0.00000 -0.00663 -0.00572 -0.13592 Y45 6.63775 0.00019 0.00000 -0.00975 -0.00993 6.62782 Z45 2.61732 -0.00010 0.00000 0.01426 0.01451 2.63183 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.035026 0.001800 NO RMS Displacement 0.009571 0.001200 NO Predicted change in Energy=-4.531598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270049 1.310592 0.077801 2 6 0 -1.525435 1.715489 -0.599328 3 1 0 -1.399819 1.560526 -1.673486 4 1 0 -1.639248 2.791844 -0.471146 5 6 0 -2.786702 0.996557 -0.116976 6 1 0 -2.782568 0.971654 0.977163 7 6 0 -2.723418 -1.412328 0.278815 8 1 0 -2.450089 -1.051542 1.277206 9 6 0 -1.601608 -2.347541 -0.205568 10 1 0 -1.769596 -2.579955 -1.263175 11 6 0 -0.223676 -1.719930 -0.053224 12 6 0 0.959512 -2.595346 -0.439751 13 1 0 0.717273 -3.188371 -1.324144 14 6 0 2.019980 -1.571628 -0.819992 15 1 0 2.810405 -1.965056 -1.447113 16 6 0 1.175691 -0.534165 -1.545772 17 1 0 1.050792 -0.918401 -2.561645 18 6 0 1.558588 0.929194 -1.637470 19 1 0 1.072514 1.351508 -2.515555 20 1 0 2.631998 1.054679 -1.762445 21 6 0 1.094718 1.733818 -0.410067 22 1 0 1.805553 1.634146 0.401600 23 8 0 -0.103823 -0.566527 -0.904054 24 1 0 -0.108105 -1.395343 0.988231 25 1 0 -0.294942 0.630032 0.909825 26 8 0 -2.800416 -0.325227 -0.625010 27 6 0 -4.072285 -2.106638 0.355262 28 1 0 -4.067731 -2.911394 1.089621 29 1 0 -4.833540 -1.387048 0.653642 30 1 0 -4.347361 -2.514369 -0.618846 31 6 0 -4.032035 1.723158 -0.592378 32 1 0 -4.921871 1.193474 -0.256506 33 1 0 -4.060950 2.738487 -0.196645 34 1 0 -4.049221 1.774676 -1.682153 35 8 0 -1.543703 -3.525855 0.572906 36 1 0 -2.263366 -4.106066 0.325120 37 17 0 1.113070 3.474571 -0.859295 38 1 0 1.265315 -3.267705 0.354049 39 35 0 2.943072 -0.892756 0.776621 40 8 0 -0.435657 2.655595 1.654964 41 6 0 0.176543 2.223853 2.874007 42 1 0 1.247759 2.064626 2.744275 43 1 0 0.005241 2.967397 3.649458 44 1 0 -0.303988 1.290912 3.158358 45 1 0 -0.071926 3.507289 1.392706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482714 0.000000 3 H 2.099013 1.092524 0.000000 4 H 2.090492 1.089919 1.737553 0.000000 5 C 2.543639 1.529811 2.159683 2.159894 0.000000 6 H 2.690072 2.149186 3.047081 2.591886 1.094430 7 C 3.670656 3.462591 3.794899 4.406010 2.442003 8 H 3.430864 3.468837 4.078303 4.299514 2.500352 9 C 3.903240 4.082777 4.179533 5.146380 3.548984 10 H 4.379865 4.353292 4.177161 5.431439 3.890979 11 C 3.033707 3.714150 3.843169 4.747063 3.735300 12 C 4.127472 4.978326 4.935566 5.981333 5.200006 13 H 4.814657 5.440858 5.211155 6.484116 5.590055 14 C 3.789123 4.839814 4.715279 5.705394 5.494906 15 H 4.748097 5.750188 5.496086 6.586351 6.470550 16 C 2.851189 3.640437 3.322242 4.487876 4.481643 17 H 3.698609 4.174328 3.597138 5.037104 4.936581 18 C 2.536047 3.347715 3.025235 3.880197 4.604127 19 H 2.920556 3.248654 2.620153 3.688879 4.557711 20 H 3.445848 4.367351 4.064399 4.788395 5.663325 21 C 1.509876 2.627044 2.801602 2.932187 3.961676 22 H 2.125477 3.479074 3.819137 3.737459 4.665217 23 O 2.124911 2.705816 2.606911 3.718009 3.203211 24 H 2.859578 3.769144 4.182155 4.691131 3.757332 25 H 1.075195 2.229321 2.959741 2.896147 2.719839 26 O 3.093963 2.406400 2.572361 3.329883 1.416121 27 C 5.119712 4.691092 4.970512 5.531523 3.391983 28 H 5.768131 5.542911 5.894963 6.392218 4.285906 29 H 5.332382 4.705234 5.088630 5.378827 3.234960 30 H 5.633837 5.084816 5.138584 5.959160 3.874807 31 C 3.843422 2.506621 2.850229 2.623398 1.518161 32 H 4.665290 3.453376 3.814107 3.657386 2.148766 33 H 4.060190 2.763605 3.263475 2.437794 2.159717 34 H 4.194634 2.746909 2.658057 2.882557 2.156201 35 O 5.025788 5.370862 5.562216 6.404099 4.740589 36 H 5.777080 5.940509 6.070453 6.971709 5.148406 37 Cl 2.733856 3.181769 3.262067 2.862172 4.679723 38 H 4.836781 5.790461 5.875853 6.770196 5.901240 39 Br 3.958185 5.353852 5.557186 6.010894 6.099043 40 O 2.079400 2.674556 3.634194 2.446945 3.379289 41 C 2.975274 3.901181 4.858457 3.848345 4.385550 42 H 3.159492 4.358002 5.174978 4.382076 5.060079 43 H 3.946836 4.686408 5.682183 4.440106 5.085782 44 H 3.080806 3.973966 4.961880 4.148375 4.120476 45 H 2.567821 3.048185 3.867133 2.538169 3.994111 6 7 8 9 10 6 H 0.000000 7 C 2.484865 0.000000 8 H 2.072171 1.096202 0.000000 9 C 3.716258 1.538737 2.144330 0.000000 10 H 4.319624 2.156587 3.041817 1.095796 0.000000 11 C 3.854121 2.540390 2.678377 1.521776 2.143243 12 C 5.360438 3.934443 4.117845 2.583715 2.850665 13 H 5.903449 4.190723 4.622255 2.708397 2.560937 14 C 5.723854 4.871609 4.964901 3.754391 3.946393 15 H 6.766294 5.823018 5.994099 4.599303 4.624753 16 C 4.929554 4.393556 4.624193 3.577411 3.597198 17 H 5.548885 4.749404 5.197179 3.824757 3.521558 18 C 5.067913 5.243133 5.337429 4.772230 4.850879 19 H 5.215844 5.464101 5.706875 5.115656 5.010235 20 H 6.068761 6.239659 6.285161 5.649990 5.730084 21 C 4.187917 4.995093 4.813604 4.895864 5.247926 22 H 4.671298 5.459639 5.107847 5.275531 5.771639 23 O 3.616719 2.996137 3.240077 2.429661 2.637737 24 H 3.571491 2.709875 2.384658 2.135975 3.038534 25 H 2.511876 3.235259 2.758137 3.437647 4.147354 26 O 2.061353 1.415844 2.066080 2.388059 2.560008 27 C 3.394998 1.518997 2.143531 2.544958 2.854075 28 H 4.091742 2.170664 2.472044 2.842043 3.305590 29 H 3.142391 2.143303 2.486410 3.479392 3.805912 30 H 4.141036 2.158120 3.055244 2.781688 2.657882 31 C 2.142286 3.507525 3.700928 4.756805 4.907687 32 H 2.479468 3.451082 3.674518 4.854435 5.018864 33 H 2.476648 4.386835 4.373950 5.649436 5.888431 34 H 3.053066 3.969904 4.393465 5.016352 4.933057 35 O 4.682499 2.438281 2.727599 1.413435 2.077726 36 H 5.145675 2.733133 3.204910 1.952424 2.257322 37 Cl 4.981281 6.316305 6.143813 6.457075 6.717899 38 H 5.894556 4.399781 4.423553 3.062535 3.507006 39 Br 6.024881 5.711994 5.418670 4.871880 5.405243 40 O 2.966996 4.865762 4.235978 5.463735 6.140515 41 C 3.731267 5.326030 4.491902 5.791653 6.631764 42 H 4.534403 5.825628 5.053403 6.023926 6.836390 43 H 4.346956 6.163505 5.273338 6.759568 7.619522 44 H 3.317061 4.631729 3.692096 5.122319 6.056531 45 H 3.734930 5.698578 5.143145 6.258869 6.854949 11 12 13 14 15 11 C 0.000000 12 C 1.521739 0.000000 13 H 2.157994 1.092021 0.000000 14 C 2.375693 1.522227 2.136603 0.000000 15 H 3.347934 2.199512 2.427514 1.082977 0.000000 16 C 2.364733 2.349145 2.702605 1.521811 2.174735 17 H 2.925558 2.706088 2.606799 2.097471 2.331074 18 C 3.564289 3.770385 4.214299 2.671191 3.159108 19 H 4.144504 4.460873 4.707033 3.509608 3.893768 20 H 4.332985 4.227223 4.675655 2.856618 3.041391 21 C 3.714010 4.331376 5.020552 3.456894 4.207221 22 H 3.946449 4.394572 5.236336 3.437332 4.169139 23 O 1.438268 2.337170 2.779341 2.351134 3.277731 24 H 1.096970 2.149173 3.040276 2.798123 3.843589 25 H 2.540642 3.714575 4.538215 3.632965 4.683249 26 O 2.985251 4.395999 4.589173 4.982744 5.903067 27 C 3.889498 5.117603 5.189452 6.227612 7.116181 28 H 4.183592 5.264222 5.366493 6.519342 7.391843 29 H 4.675609 6.017884 6.161811 7.012588 7.948406 30 H 4.237433 5.310511 5.157736 6.439895 7.226437 31 C 5.162281 6.602145 6.871283 6.894513 7.820005 32 H 5.531934 6.998529 7.220829 7.493504 8.436940 33 H 5.884108 7.328978 7.696123 7.479529 8.420363 34 H 5.431434 6.762252 6.890534 6.984000 7.816349 35 O 2.322903 2.856117 2.970641 4.296394 5.047260 36 H 3.161823 3.640637 3.527952 5.107025 5.785144 37 Cl 5.423972 6.086336 6.690854 5.127197 5.728526 38 H 2.185994 1.084297 1.767194 2.196490 2.707099 39 Br 3.376559 2.883208 3.825865 1.965233 2.472332 40 O 4.701921 5.822947 6.660051 5.479505 6.442842 41 C 4.927705 5.900737 6.870882 5.607990 6.569342 42 H 4.930922 5.651234 6.665390 5.150016 6.020626 43 H 5.977733 6.969675 7.945891 6.681160 7.627127 44 H 4.402940 5.444797 6.418705 5.424226 6.442914 45 H 5.425639 6.454759 7.268836 5.921782 6.805804 16 17 18 19 20 16 C 0.000000 17 H 1.093268 0.000000 18 C 1.515400 2.127337 0.000000 19 H 2.122943 2.270481 1.088876 0.000000 20 H 2.166149 2.651787 1.087922 1.757063 0.000000 21 C 2.537740 3.415476 1.539192 2.140031 2.157170 22 H 2.981703 3.983212 2.171579 3.021096 2.387861 23 O 1.431784 2.050502 2.353442 2.767592 3.293913 24 H 2.968321 3.764590 3.882736 4.606036 4.590968 25 H 3.089995 4.032338 3.164456 3.758150 3.986016 26 O 4.086671 4.351346 4.647533 4.624413 5.719179 27 C 5.798952 6.013832 6.700298 6.831495 7.708827 28 H 6.331665 6.595684 7.337752 7.588923 8.291585 29 H 6.455670 6.721834 7.174501 7.240509 8.217892 30 H 5.940076 5.954968 6.912015 6.922251 7.921955 31 C 5.755421 6.057308 5.742618 5.467464 6.798916 32 H 6.467396 6.741394 6.631234 6.407881 7.703769 33 H 6.320823 6.715353 6.076901 5.801165 7.076898 34 H 5.713934 5.834064 5.671363 5.206324 6.720381 35 O 4.564439 4.832766 5.861521 6.338127 6.623566 36 H 5.299606 5.429388 6.619134 6.998760 7.413218 37 Cl 4.067571 4.711696 2.698701 2.692998 2.996447 38 H 3.330103 3.750535 4.654687 5.441408 5.003036 39 Br 2.940363 3.837369 3.326279 4.401605 3.214984 40 O 4.797470 5.723878 4.218720 4.622603 4.863345 41 C 5.304658 6.339115 4.892812 5.532732 5.375212 42 H 5.016315 6.090159 4.537126 5.310844 4.821477 43 H 6.373484 7.400703 5.875267 6.462009 6.312451 44 H 5.258250 6.279723 5.157518 5.838812 5.734991 45 H 5.150199 6.040209 4.299665 4.607780 4.825088 21 22 23 24 25 21 C 0.000000 22 H 1.083524 0.000000 23 O 2.640476 3.192713 0.000000 24 H 3.632309 3.630981 2.065841 0.000000 25 H 2.211700 2.382985 2.181384 2.035484 0.000000 26 O 4.411115 5.109600 2.721709 3.316056 3.089601 27 C 6.483267 6.967395 4.439201 4.076925 4.697363 28 H 7.104783 7.458604 5.018536 4.241148 5.177640 29 H 6.783474 7.298540 5.046770 4.737273 4.973239 30 H 6.907019 7.490650 4.677932 4.669712 5.352213 31 C 5.130005 5.922276 4.557483 5.255531 4.173416 32 H 6.042756 6.773886 5.170156 5.605684 4.804817 33 H 5.256979 5.999444 5.204075 5.841016 4.455634 34 H 5.299055 6.216120 4.653260 5.719472 4.703527 35 O 5.965875 6.154062 3.607255 2.602407 4.352506 36 H 6.776538 7.036475 4.324676 3.526030 5.162092 37 Cl 1.797877 2.335926 4.220581 5.349829 3.633687 38 H 5.062430 4.931760 3.279287 2.407117 4.235049 39 Br 3.423964 2.796395 3.494949 3.099525 3.580693 40 O 2.730582 2.763567 4.128046 4.118485 2.162855 41 C 3.445043 3.018977 4.705164 4.090935 2.573048 42 H 3.175332 2.446339 4.696813 4.110163 2.793420 43 H 4.380459 3.945537 5.764980 5.111601 3.613721 44 H 3.858264 3.488222 4.471391 3.458870 2.343661 45 H 2.785005 2.831234 4.676762 4.919421 2.926008 26 27 28 29 30 26 O 0.000000 27 C 2.398335 0.000000 28 H 3.351761 1.089465 0.000000 29 H 2.626025 1.089197 1.760730 0.000000 30 H 2.680563 1.091237 1.776141 1.768176 0.000000 31 C 2.390363 3.945502 4.930464 3.445049 4.249326 32 H 2.634924 3.462196 4.403585 2.737749 3.769544 33 H 3.340478 4.876471 5.794453 4.282514 5.277574 34 H 2.662078 4.383627 5.444476 4.008440 4.428930 35 O 3.641201 2.907795 2.648636 3.924798 3.209964 36 H 3.935214 2.696444 2.295090 3.755899 2.787042 37 Cl 5.459736 7.714463 8.451007 7.828568 8.108114 38 H 5.113403 5.462422 5.395313 6.389261 5.745970 39 Br 5.939218 7.132060 7.302344 7.793275 7.597853 40 O 4.435727 6.131326 6.671053 6.056978 6.870239 41 C 5.253875 6.568848 6.897003 6.562740 7.424047 42 H 5.783701 7.170055 7.466799 7.298424 7.973904 43 H 6.081460 7.295462 7.596186 7.165884 8.198373 44 H 4.812268 5.796616 6.008728 5.827685 6.715377 45 H 5.118986 6.971036 7.566889 6.868312 7.654153 31 32 33 34 35 31 C 0.000000 32 H 1.088662 0.000000 33 H 1.090107 1.769699 0.000000 34 H 1.091127 1.769684 1.770820 0.000000 35 O 5.924679 5.862765 6.794904 6.281603 0.000000 36 H 6.160345 5.957438 7.095876 6.465411 0.957056 37 Cl 5.441580 6.479758 5.267960 5.496907 7.623359 38 H 7.339370 7.652200 8.046534 7.603684 2.829333 39 Br 7.574252 8.202258 7.949182 7.877368 5.206329 40 O 4.342111 5.090937 4.071619 4.997021 6.372515 41 C 5.475276 6.070883 5.258336 6.230363 6.427554 42 H 6.255085 6.915774 6.106185 6.909076 6.615178 43 H 5.986727 6.532977 5.601680 6.803478 7.350287 44 H 5.305959 5.744183 5.240829 6.139327 5.605595 45 H 4.775578 5.620997 4.362271 5.317478 7.232103 36 37 38 39 40 36 H 0.000000 37 Cl 8.382673 0.000000 38 H 3.627020 6.852274 0.000000 39 Br 6.134836 5.009857 2.938336 0.000000 40 O 7.129451 3.064437 6.298505 4.977759 0.000000 41 C 7.246920 4.047087 6.139447 4.665399 1.430823 42 H 7.500517 3.871925 5.843564 3.935969 2.090390 43 H 8.138284 4.670478 7.164077 5.637803 2.066305 44 H 6.402637 4.787270 5.577441 4.580881 2.034672 45 H 7.994080 2.544954 6.983378 5.369373 0.962529 41 42 43 44 45 41 C 0.000000 42 H 1.090727 0.000000 43 H 1.087900 1.782751 0.000000 44 H 1.087265 1.782699 1.774093 0.000000 45 H 1.975651 2.376886 2.321717 2.843187 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021647 1.311061 0.078319 2 6 0 -1.217093 1.927354 -0.545809 3 1 0 -1.160105 1.767425 -1.625061 4 1 0 -1.145264 3.005941 -0.406476 5 6 0 -2.561048 1.421665 -0.018188 6 1 0 -2.519352 1.382444 1.074744 7 6 0 -2.884361 -0.969160 0.359705 8 1 0 -2.516907 -0.671539 1.348673 9 6 0 -1.953101 -2.071354 -0.174742 10 1 0 -2.197663 -2.259126 -1.226265 11 6 0 -0.485158 -1.683187 -0.073392 12 6 0 0.520262 -2.737856 -0.512128 13 1 0 0.149155 -3.271093 -1.389880 14 6 0 1.720972 -1.899607 -0.927831 15 1 0 2.410402 -2.410743 -1.588335 16 6 0 1.033977 -0.727199 -1.612962 17 1 0 0.808206 -1.072360 -2.625448 18 6 0 1.651220 0.653346 -1.710664 19 1 0 1.209024 1.161673 -2.566068 20 1 0 2.724982 0.600489 -1.877437 21 6 0 1.374880 1.508060 -0.460779 22 1 0 2.089683 1.281411 0.321340 23 8 0 -0.207647 -0.554908 -0.921087 24 1 0 -0.277526 -1.395621 0.964653 25 1 0 -0.127643 0.633502 0.906403 26 8 0 -2.813864 0.127096 -0.533529 27 6 0 -4.326029 -1.430844 0.485387 28 1 0 -4.427401 -2.234506 1.213938 29 1 0 -4.945000 -0.598740 0.818296 30 1 0 -4.702088 -1.774776 -0.479541 31 6 0 -3.685363 2.350926 -0.439141 32 1 0 -4.637445 1.972057 -0.071468 33 1 0 -3.529823 3.351827 -0.036231 34 1 0 -3.735325 2.418500 -1.527027 35 8 0 -2.062371 -3.252780 0.593432 36 1 0 -2.877463 -3.702262 0.370836 37 17 0 1.665431 3.227211 -0.899489 38 1 0 0.740015 -3.461736 0.264664 39 35 0 2.804411 -1.403843 0.635026 40 8 0 0.099154 2.644633 1.669198 41 6 0 0.677072 2.101716 2.860208 42 1 0 1.701122 1.768546 2.686989 43 1 0 0.661591 2.853411 3.646492 44 1 0 0.059230 1.257932 3.157605 45 1 0 0.589235 3.427411 1.398013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781863 0.2288257 0.1554320 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.5129590068 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4661665069 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.43D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000444 0.000445 -0.002674 Ang= -0.31 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23151852. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2450 1017. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1756 171. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703572 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000171 0.000027621 0.000070252 2 6 0.000008694 -0.000004903 -0.000010614 3 1 -0.000008184 -0.000007486 0.000003923 4 1 -0.000000375 -0.000014988 -0.000009531 5 6 -0.000031753 0.000000468 0.000043052 6 1 -0.000009955 -0.000000657 -0.000035580 7 6 0.000040495 0.000035040 0.000014810 8 1 -0.000062754 -0.000025260 0.000000091 9 6 0.000002324 -0.000001948 0.000002769 10 1 0.000012038 -0.000005683 0.000014107 11 6 0.000030365 0.000000703 0.000032799 12 6 -0.000061949 -0.000009024 0.000002371 13 1 0.000012536 0.000033189 0.000064746 14 6 0.000012194 0.000039552 -0.000040868 15 1 -0.000043634 0.000034988 0.000035910 16 6 0.000012231 -0.000019032 -0.000014501 17 1 0.000009001 0.000024301 0.000066004 18 6 -0.000006096 -0.000003593 0.000001493 19 1 0.000017115 -0.000010436 0.000038081 20 1 -0.000000901 -0.000005077 0.000004993 21 6 0.000020621 -0.000001584 0.000000996 22 1 -0.000064056 0.000003016 -0.000043854 23 8 0.000045819 -0.000053234 0.000002192 24 1 -0.000020086 -0.000025784 -0.000094771 25 1 0.000024879 0.000031516 -0.000078127 26 8 0.000009947 0.000071206 0.000033264 27 6 0.000012713 0.000011499 0.000060650 28 1 0.000000749 -0.000009279 0.000042306 29 1 -0.000009630 0.000019816 0.000004779 30 1 0.000007575 -0.000019389 -0.000120894 31 6 0.000003663 0.000063204 -0.000092219 32 1 -0.000004171 -0.000016700 0.000002961 33 1 -0.000004477 -0.000044480 -0.000021775 34 1 0.000075539 -0.000032430 0.000166993 35 8 -0.000117008 -0.000118365 -0.000066576 36 1 0.000126038 0.000067942 0.000041418 37 17 -0.000017572 -0.000078116 0.000042394 38 1 -0.000032217 0.000049372 -0.000043363 39 35 -0.000010016 -0.000018680 -0.000060218 40 8 0.000109419 -0.000031744 -0.000042674 41 6 0.000061818 -0.000224806 0.000006690 42 1 -0.000244313 0.000059880 0.000022416 43 1 0.000014016 -0.000011202 0.000096460 44 1 0.000100886 0.000262832 -0.000107014 45 1 -0.000021361 -0.000042266 -0.000036340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262832 RMS 0.000058448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 46 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00016 0.00031 0.00064 0.00138 Eigenvalues --- 0.00169 0.00255 0.00266 0.00293 0.00333 Eigenvalues --- 0.00397 0.00411 0.00515 0.00522 0.00610 Eigenvalues --- 0.00777 0.00854 0.00944 0.01107 0.01276 Eigenvalues --- 0.01370 0.01592 0.01764 0.01887 0.02175 Eigenvalues --- 0.02395 0.02546 0.02648 0.02891 0.03159 Eigenvalues --- 0.03210 0.03345 0.04048 0.04123 0.04250 Eigenvalues --- 0.04606 0.04918 0.04970 0.05039 0.05162 Eigenvalues --- 0.05381 0.05575 0.05665 0.05759 0.05927 Eigenvalues --- 0.06142 0.06155 0.06340 0.06430 0.06508 Eigenvalues --- 0.06846 0.07114 0.07404 0.07960 0.08259 Eigenvalues --- 0.09076 0.09303 0.09598 0.09898 0.10094 Eigenvalues --- 0.10528 0.10807 0.11246 0.11334 0.11793 Eigenvalues --- 0.12759 0.13057 0.13433 0.13453 0.14103 Eigenvalues --- 0.14855 0.14945 0.15839 0.16225 0.17505 Eigenvalues --- 0.18169 0.18546 0.19168 0.19273 0.19620 Eigenvalues --- 0.20963 0.23665 0.24148 0.25430 0.27691 Eigenvalues --- 0.29749 0.31012 0.32372 0.34584 0.35859 Eigenvalues --- 0.38181 0.40629 0.44459 0.49085 0.49857 Eigenvalues --- 0.51507 0.53049 0.57169 0.58532 0.61198 Eigenvalues --- 0.63573 0.65955 0.67490 0.68468 0.72857 Eigenvalues --- 0.73210 0.73542 0.75728 0.76746 0.78920 Eigenvalues --- 0.80993 0.81012 0.81990 0.83604 0.84035 Eigenvalues --- 0.84203 0.84889 0.85433 0.86238 0.87437 Eigenvalues --- 0.87834 0.89081 0.91094 0.92021 0.93016 Eigenvalues --- 0.95586 0.98911 1.18667 1.20386 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54325 0.45147 -0.26733 -0.21691 -0.21141 Z43 Z45 X4 Z23 Z3 1 -0.19669 -0.16320 -0.14805 -0.13750 0.13039 RFO step: Lambda0=9.328333086D-08 Lambda=-3.68171302D-06. Linear search not attempted -- option 19 set. TrRot= 0.000438 -0.000028 -0.000645 0.397545 0.000126 -0.397564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.51032 0.00000 0.00000 0.00253 0.00303 -0.50729 Y1 2.47666 0.00003 0.00000 0.00008 0.00007 2.47673 Z1 0.14702 0.00007 0.00000 -0.00133 -0.00204 0.14498 X2 -2.88265 0.00001 0.00000 0.00145 0.00182 -2.88084 Y2 3.24181 0.00000 0.00000 -0.00114 -0.00117 3.24064 Z2 -1.13257 -0.00001 0.00000 0.00017 -0.00030 -1.13286 X3 -2.64527 -0.00001 0.00000 -0.00129 -0.00117 -2.64644 Y3 2.94897 -0.00001 0.00000 -0.00448 -0.00461 2.94435 Z3 -3.16243 0.00000 0.00000 0.00036 -0.00012 -3.16255 X4 -3.09773 0.00000 0.00000 0.00200 0.00243 -3.09530 Y4 5.27582 -0.00001 0.00000 -0.00085 -0.00086 5.27496 Z4 -0.89034 -0.00001 0.00000 -0.00250 -0.00304 -0.89338 X5 -5.26610 -0.00003 0.00000 0.00274 0.00318 -5.26292 Y5 1.88322 0.00000 0.00000 -0.00017 -0.00011 1.88311 Z5 -0.22105 0.00004 0.00000 0.00498 0.00486 -0.21620 X6 -5.25829 -0.00001 0.00000 0.00695 0.00764 -5.25065 Y6 1.83616 0.00000 0.00000 -0.00194 -0.00178 1.83438 Z6 1.84657 -0.00004 0.00000 0.00477 0.00464 1.85121 X7 -5.14651 0.00004 0.00000 -0.00066 -0.00021 -5.14673 Y7 -2.66891 0.00004 0.00000 -0.00148 -0.00139 -2.67030 Z7 0.52688 0.00001 0.00000 0.00013 0.00021 0.52710 X8 -4.63000 -0.00006 0.00000 -0.00235 -0.00167 -4.63167 Y8 -1.98713 -0.00003 0.00000 -0.00388 -0.00371 -1.99084 Z8 2.41357 0.00000 0.00000 0.00141 0.00140 2.41497 X9 -3.02660 0.00000 0.00000 -0.00004 0.00027 -3.02633 Y9 -4.43621 0.00000 0.00000 -0.00002 -0.00001 -4.43622 Z9 -0.38847 0.00000 0.00000 -0.00149 -0.00157 -0.39004 X10 -3.34405 0.00001 0.00000 0.00079 0.00086 -3.34319 Y10 -4.87541 -0.00001 0.00000 0.00275 0.00267 -4.87274 Z10 -2.38705 0.00001 0.00000 -0.00225 -0.00227 -2.38932 X11 -0.42269 0.00003 0.00000 -0.00031 0.00006 -0.42263 Y11 -3.25020 0.00000 0.00000 0.00030 0.00028 -3.24992 Z11 -0.10058 0.00003 0.00000 0.00052 0.00008 -0.10050 X12 1.81321 -0.00006 0.00000 -0.00046 -0.00021 1.81301 Y12 -4.90449 -0.00001 0.00000 0.00014 0.00004 -4.90446 Z12 -0.83101 0.00000 0.00000 0.00143 0.00081 -0.83020 X13 1.35545 0.00001 0.00000 -0.00071 -0.00068 1.35477 Y13 -6.02515 0.00003 0.00000 -0.00117 -0.00134 -6.02649 Z13 -2.50227 0.00006 0.00000 0.00265 0.00214 -2.50013 X14 3.81721 0.00001 0.00000 -0.00015 0.00005 3.81726 Y14 -2.96995 0.00004 0.00000 -0.00080 -0.00097 -2.97092 Z14 -1.54956 -0.00004 0.00000 -0.00027 -0.00122 -1.55078 X15 5.31090 -0.00004 0.00000 -0.00119 -0.00114 5.30976 Y15 -3.71342 0.00003 0.00000 -0.00164 -0.00190 -3.71532 Z15 -2.73465 0.00004 0.00000 -0.00071 -0.00180 -2.73644 X16 2.22173 0.00001 0.00000 0.00017 0.00025 2.22199 Y16 -1.00943 -0.00002 0.00000 -0.00103 -0.00124 -1.01067 Z16 -2.92109 -0.00001 0.00000 -0.00028 -0.00114 -2.92222 X17 1.98571 0.00001 0.00000 -0.00116 -0.00132 1.98439 Y17 -1.73553 0.00002 0.00000 -0.00168 -0.00198 -1.73750 Z17 -4.84081 0.00007 0.00000 0.00038 -0.00041 -4.84122 X18 2.94530 -0.00001 0.00000 0.00152 0.00162 2.94693 Y18 1.75592 0.00000 0.00000 -0.00165 -0.00188 1.75404 Z18 -3.09437 0.00000 0.00000 -0.00174 -0.00281 -3.09718 X19 2.02676 0.00002 0.00000 0.00201 0.00195 2.02870 Y19 2.55398 -0.00001 0.00000 -0.00185 -0.00215 2.55184 Z19 -4.75371 0.00004 0.00000 -0.00193 -0.00293 -4.75664 X20 4.97375 0.00000 0.00000 0.00163 0.00171 4.97547 Y20 1.99305 -0.00001 0.00000 -0.00290 -0.00319 1.98987 Z20 -3.33054 0.00000 0.00000 -0.00170 -0.00302 -3.33356 X21 2.06872 0.00002 0.00000 0.00210 0.00251 2.07123 Y21 3.27644 0.00000 0.00000 -0.00052 -0.00062 3.27582 Z21 -0.77491 0.00000 0.00000 -0.00257 -0.00361 -0.77853 X22 3.41200 -0.00006 0.00000 0.00190 0.00248 3.41448 Y22 3.08809 0.00000 0.00000 0.00002 -0.00003 3.08806 Z22 0.75891 -0.00004 0.00000 -0.00263 -0.00382 0.75509 X23 -0.19620 0.00005 0.00000 0.00080 0.00102 -0.19518 Y23 -1.07058 -0.00005 0.00000 0.00052 0.00041 -1.07017 Z23 -1.70842 0.00000 0.00000 0.00096 0.00039 -1.70803 X24 -0.20429 -0.00002 0.00000 -0.00151 -0.00090 -0.20519 Y24 -2.63682 -0.00003 0.00000 0.00016 0.00023 -2.63658 Z24 1.86749 -0.00009 0.00000 0.00033 -0.00016 1.86733 X25 -0.55736 0.00002 0.00000 0.00390 0.00456 -0.55280 Y25 1.19059 0.00003 0.00000 0.00201 0.00208 1.19266 Z25 1.71932 -0.00008 0.00000 0.00002 -0.00062 1.71870 X26 -5.29202 0.00001 0.00000 -0.00010 0.00019 -5.29183 Y26 -0.61459 0.00007 0.00000 0.00076 0.00077 -0.61382 Z26 -1.18110 0.00003 0.00000 0.00280 0.00280 -1.17829 X27 -7.69550 0.00001 0.00000 -0.00060 -0.00015 -7.69566 Y27 -3.98097 0.00001 0.00000 -0.00215 -0.00200 -3.98297 Z27 0.67135 0.00006 0.00000 -0.00299 -0.00254 0.66881 X28 -7.68690 0.00000 0.00000 -0.00144 -0.00086 -7.68776 Y28 -5.50174 -0.00001 0.00000 -0.00306 -0.00284 -5.50458 Z28 2.05908 0.00004 0.00000 -0.00359 -0.00307 2.05601 X29 -9.13407 -0.00001 0.00000 -0.00108 -0.00055 -9.13462 Y29 -2.62114 0.00002 0.00000 -0.00251 -0.00230 -2.62345 Z29 1.23520 0.00000 0.00000 -0.00328 -0.00273 1.23247 X30 -8.21532 0.00001 0.00000 0.00111 0.00132 -8.21400 Y30 -4.75147 -0.00002 0.00000 -0.00101 -0.00094 -4.75241 Z30 -1.16945 -0.00012 0.00000 -0.00450 -0.00396 -1.17341 X31 -7.61944 0.00000 0.00000 0.00197 0.00234 -7.61710 Y31 3.25630 0.00006 0.00000 0.00141 0.00147 3.25777 Z31 -1.11943 -0.00009 0.00000 0.01040 0.01049 -1.10895 X32 -9.30099 0.00000 0.00000 0.00264 0.00307 -9.29792 Y32 2.25534 -0.00002 0.00000 0.00032 0.00044 2.25578 Z32 -0.48473 0.00000 0.00000 0.01040 0.01072 -0.47400 X33 -7.67408 0.00000 0.00000 0.00298 0.00348 -7.67061 Y33 5.17499 -0.00004 0.00000 0.00018 0.00028 5.17527 Z33 -0.37161 -0.00002 0.00000 0.01307 0.01307 -0.35854 X34 -7.65192 0.00008 0.00000 0.00099 0.00112 -7.65080 Y34 3.35365 -0.00003 0.00000 0.00411 0.00407 3.35772 Z34 -3.17881 0.00017 0.00000 0.01120 0.01128 -3.16753 X35 -2.91718 -0.00012 0.00000 0.00028 0.00072 -2.91646 Y35 -6.66290 -0.00012 0.00000 -0.00242 -0.00234 -6.66524 Z35 1.08264 -0.00007 0.00000 -0.00510 -0.00508 1.07756 X36 -4.27714 0.00013 0.00000 0.00086 0.00123 -4.27591 Y36 -7.75934 0.00007 0.00000 -0.00195 -0.00187 -7.76121 Z36 0.61439 0.00004 0.00000 -0.00621 -0.00598 0.60841 X37 2.10340 -0.00002 0.00000 0.00222 0.00259 2.10599 Y37 6.56599 -0.00008 0.00000 -0.00116 -0.00131 6.56468 Z37 -1.62383 0.00004 0.00000 -0.00368 -0.00489 -1.62873 X38 2.39110 -0.00003 0.00000 -0.00058 -0.00018 2.39092 Y38 -6.17507 0.00005 0.00000 0.00137 0.00134 -6.17373 Z38 0.66905 -0.00004 0.00000 0.00230 0.00167 0.67073 X39 5.56160 -0.00001 0.00000 0.00192 0.00249 5.56409 Y39 -1.68706 -0.00002 0.00000 -0.00034 -0.00040 -1.68746 Z39 1.46760 -0.00006 0.00000 -0.00208 -0.00329 1.46431 X40 -0.82327 0.00011 0.00000 0.00316 0.00405 -0.81922 Y40 5.01835 -0.00003 0.00000 0.00557 0.00571 5.02406 Z40 3.12743 -0.00004 0.00000 -0.00533 -0.00613 3.12130 X41 0.33362 0.00006 0.00000 -0.01321 -0.01206 0.32155 Y41 4.20247 -0.00022 0.00000 0.00513 0.00536 4.20783 Z41 5.43109 0.00001 0.00000 0.00221 0.00132 5.43241 X42 2.35792 -0.00024 0.00000 -0.01445 -0.01333 2.34459 Y42 3.90158 0.00006 0.00000 -0.00582 -0.00564 3.89594 Z42 5.18593 0.00002 0.00000 0.01312 0.01201 5.19794 X43 0.00990 0.00001 0.00000 -0.01343 -0.01209 -0.00218 Y43 5.60757 -0.00001 0.00000 0.00905 0.00936 5.61693 Z43 6.89648 0.00010 0.00000 -0.00134 -0.00226 6.89422 X44 -0.57445 0.00010 0.00000 -0.02505 -0.02387 -0.59832 Y44 2.43947 0.00026 0.00000 0.01196 0.01224 2.45171 Z44 5.96843 -0.00011 0.00000 0.00011 -0.00059 5.96784 X45 -0.13592 -0.00002 0.00000 0.01148 0.01234 -0.12358 Y45 6.62782 -0.00004 0.00000 0.00168 0.00178 6.62960 Z45 2.63183 -0.00004 0.00000 -0.00554 -0.00650 2.62534 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.023871 0.001800 NO RMS Displacement 0.004632 0.001200 NO Predicted change in Energy=-1.828104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268446 1.310628 0.076722 2 6 0 -1.524473 1.714871 -0.599486 3 1 0 -1.400438 1.558085 -1.673550 4 1 0 -1.637960 2.791387 -0.472756 5 6 0 -2.785017 0.996500 -0.114406 6 1 0 -2.778526 0.970712 0.979619 7 6 0 -2.723532 -1.413062 0.278928 8 1 0 -2.450973 -1.053505 1.277946 9 6 0 -1.601463 -2.347545 -0.206398 10 1 0 -1.769139 -2.578545 -1.264374 11 6 0 -0.223644 -1.719784 -0.053181 12 6 0 0.959403 -2.595326 -0.439323 13 1 0 0.716913 -3.189081 -1.323014 14 6 0 2.020007 -1.572143 -0.820636 15 1 0 2.809802 -1.966062 -1.448064 16 6 0 1.175824 -0.534821 -1.546374 17 1 0 1.050093 -0.919447 -2.561864 18 6 0 1.559448 0.928198 -1.638958 19 1 0 1.073544 1.350373 -2.517108 20 1 0 2.632904 1.052993 -1.764043 21 6 0 1.096046 1.733490 -0.411978 22 1 0 1.806867 1.634130 0.399577 23 8 0 -0.103285 -0.566310 -0.903848 24 1 0 -0.108582 -1.395220 0.988147 25 1 0 -0.292529 0.631130 0.909498 26 8 0 -2.800314 -0.324820 -0.623526 27 6 0 -4.072366 -2.107697 0.353917 28 1 0 -4.068187 -2.912897 1.087994 29 1 0 -4.833831 -1.388268 0.652196 30 1 0 -4.346662 -2.514867 -0.620941 31 6 0 -4.030797 1.723938 -0.586830 32 1 0 -4.920248 1.193708 -0.250831 33 1 0 -4.059111 2.738633 -0.189731 34 1 0 -4.048629 1.776827 -1.676185 35 8 0 -1.543324 -3.527096 0.570218 36 1 0 -2.262716 -4.107053 0.321958 37 17 0 1.114442 3.473878 -0.861885 38 1 0 1.265221 -3.266998 0.354934 39 35 0 2.944392 -0.892967 0.774881 40 8 0 -0.433513 2.658615 1.651722 41 6 0 0.170159 2.226690 2.874706 42 1 0 1.240703 2.061641 2.750633 43 1 0 -0.001156 2.972350 3.648264 44 1 0 -0.316620 1.297387 3.158046 45 1 0 -0.065396 3.508233 1.389268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482658 0.000000 3 H 2.099069 1.092511 0.000000 4 H 2.090488 1.089875 1.737630 0.000000 5 C 2.543293 1.529814 2.159483 2.160040 0.000000 6 H 2.689101 2.149417 3.046874 2.593288 1.094349 7 C 3.672441 3.463137 3.793477 4.406914 2.442229 8 H 3.434456 3.470887 4.078646 4.302225 2.500550 9 C 3.903757 4.082116 4.176948 5.145959 3.548506 10 H 4.379073 4.351477 4.173137 5.429552 3.890421 11 C 3.033526 3.713147 3.841206 4.746261 3.733977 12 C 4.126790 4.977257 4.933861 5.980308 5.198795 13 H 4.814310 5.440226 5.209764 6.483392 5.589574 14 C 3.788488 4.839082 4.714365 5.704572 5.494083 15 H 4.747345 5.749374 5.495142 6.585373 6.469732 16 C 2.850621 3.639961 3.321680 4.487059 4.481489 17 H 3.697826 4.173602 3.596161 5.035901 4.936494 18 C 2.535943 3.348123 3.026364 3.880067 4.604704 19 H 2.920697 3.249588 2.622083 3.688923 4.559243 20 H 3.445668 4.367844 4.065852 4.788498 5.663777 21 C 1.509794 2.627285 2.802635 2.932172 3.961611 22 H 2.125044 3.478861 3.819744 3.737251 4.664349 23 O 2.124075 2.704847 2.605399 3.716880 3.202699 24 H 2.859697 3.768023 4.180375 4.690513 3.754898 25 H 1.075087 2.229173 2.959534 2.896121 2.719259 26 O 3.094413 2.405969 2.570512 3.329346 1.416094 27 C 5.121679 4.691776 4.968680 5.532698 3.393027 28 H 5.770517 5.543853 5.893445 6.393809 4.286686 29 H 5.334599 4.706169 5.087070 5.380392 3.236114 30 H 5.634979 5.084869 5.135870 5.959476 3.876211 31 C 3.842709 2.506372 2.850835 2.622619 1.517998 32 H 4.664786 3.453181 3.813917 3.657218 2.148654 33 H 4.059475 2.764123 3.265572 2.438208 2.159634 34 H 4.192828 2.744901 2.657212 2.879045 2.155174 35 O 5.027169 5.370920 5.560034 6.404684 4.740615 36 H 5.778280 5.940443 6.067896 6.972113 5.148734 37 Cl 2.733681 3.182269 3.263998 2.862330 4.679948 38 H 4.835721 5.788983 5.873833 6.768867 5.899332 39 Br 3.957978 5.353546 5.556979 6.010741 6.098118 40 O 2.079649 2.673721 3.633668 2.445757 3.378078 41 C 2.976618 3.899198 4.858028 3.846254 4.379637 42 H 3.160910 4.357723 5.177122 4.382860 5.054642 43 H 3.948249 4.684562 5.681534 4.437868 5.080507 44 H 3.081729 3.968910 4.958522 4.142547 4.110044 45 H 2.567776 3.049622 3.868626 2.540464 3.995771 6 7 8 9 10 6 H 0.000000 7 C 2.485231 0.000000 8 H 2.072135 1.096177 0.000000 9 C 3.715231 1.538778 2.144640 0.000000 10 H 4.318748 2.156617 3.042044 1.095805 0.000000 11 C 3.851346 2.540436 2.678959 1.521823 2.143132 12 C 5.357437 3.934163 4.117874 2.583347 2.850602 13 H 5.901194 4.190122 4.621816 2.707375 2.560596 14 C 5.721272 4.871910 4.966155 3.754142 3.945552 15 H 6.763704 5.822894 5.994969 4.598535 4.623374 16 C 4.927896 4.394088 4.625957 3.576986 3.595711 17 H 5.547353 4.749105 5.198036 3.823406 3.519113 18 C 5.067225 5.244397 5.340313 4.772219 4.849438 19 H 5.216290 5.465544 5.709928 5.115627 5.008651 20 H 6.067786 6.240718 6.287833 5.649759 5.728501 21 C 4.186966 4.996730 4.817108 4.896290 5.246857 22 H 4.669304 5.461176 5.111176 5.276140 5.770891 23 O 3.614803 2.996939 3.241793 2.429768 2.637070 24 H 3.567395 2.709478 2.384859 2.136013 3.038348 25 H 2.510062 3.238227 2.762721 3.439627 4.148266 26 O 2.061299 1.415836 2.066063 2.388024 2.559938 27 C 3.397371 1.519044 2.143377 2.544964 2.854017 28 H 4.093579 2.170758 2.471599 2.842499 3.306214 29 H 3.145834 2.143200 2.486290 3.479310 3.805566 30 H 4.143683 2.158307 3.055321 2.781359 2.657383 31 C 2.142264 3.507029 3.699651 4.756402 4.907700 32 H 2.480063 3.449849 3.672117 4.853533 5.018630 33 H 2.476454 4.386341 4.372698 5.648851 5.888226 34 H 3.052258 3.969099 4.392058 5.015909 4.933044 35 O 4.682265 2.438622 2.728252 1.413454 2.077611 36 H 5.146093 2.733457 3.205232 1.952507 2.257521 37 Cl 4.981182 6.317728 6.147215 6.457149 6.716313 38 H 5.890696 4.399204 4.422849 3.062411 3.507630 39 Br 6.022209 5.713302 5.421145 4.872730 5.405285 40 O 2.966450 4.869015 4.241426 5.466110 6.141283 41 C 3.723382 5.325345 4.492177 5.792708 6.631978 42 H 4.525573 5.822202 5.049892 6.021865 6.834526 43 H 4.340737 6.164056 5.275179 6.761707 7.620512 44 H 3.303519 4.629155 3.690113 5.124045 6.057265 45 H 3.737365 5.702428 5.149061 6.260654 6.855175 11 12 13 14 15 11 C 0.000000 12 C 1.521604 0.000000 13 H 2.157767 1.091905 0.000000 14 C 2.375870 1.522230 2.136569 0.000000 15 H 3.347857 2.199434 2.427262 1.082873 0.000000 16 C 2.364799 2.349060 2.702885 1.521637 2.174397 17 H 2.925138 2.705915 2.607105 2.097289 2.330779 18 C 3.564535 3.770199 4.214460 2.670856 3.158571 19 H 4.144815 4.460802 4.707408 3.509260 3.893095 20 H 4.333037 4.226787 4.675546 2.856046 3.040696 21 C 3.714218 4.331058 5.020501 3.456575 4.206794 22 H 3.946733 4.394342 5.236285 3.437227 4.169057 23 O 1.438271 2.337091 2.779812 2.350956 3.277431 24 H 1.096788 2.149073 3.039875 2.798908 3.844210 25 H 2.541318 3.714387 4.538403 3.632575 4.682731 26 O 2.985037 4.395975 4.589571 4.982987 5.903130 27 C 3.889584 5.117197 5.188322 6.227633 7.115577 28 H 4.184055 5.264049 5.365298 6.519709 7.391538 29 H 4.675605 6.017471 6.160774 7.012713 7.947960 30 H 4.237191 5.309782 5.156284 6.439184 7.224978 31 C 5.161242 6.601507 6.871716 6.894277 7.819951 32 H 5.530424 6.997328 7.220527 7.492780 8.436302 33 H 5.882766 7.327953 7.696268 7.479072 8.420186 34 H 5.430557 6.762096 6.891689 6.983976 7.816607 35 O 2.323049 2.854997 2.967701 4.295770 5.045790 36 H 3.161898 3.639631 3.525166 5.106174 5.783361 37 Cl 5.423892 6.085872 6.690718 5.126800 5.728072 38 H 2.185668 1.084210 1.766981 2.196407 2.707207 39 Br 3.377242 2.883140 3.825567 1.965055 2.472070 40 O 4.703310 5.823794 6.660938 5.480112 6.443245 41 C 4.929732 5.904026 6.873890 5.613254 6.575198 42 H 4.929996 5.651751 6.666261 5.154189 6.026070 43 H 5.980494 6.973525 7.949368 6.686448 7.632952 44 H 4.407261 5.451835 6.424678 5.433594 6.452973 45 H 5.425667 6.453479 7.267909 5.919696 6.803317 16 17 18 19 20 16 C 0.000000 17 H 1.093144 0.000000 18 C 1.515309 2.127202 0.000000 19 H 2.122909 2.270382 1.088798 0.000000 20 H 2.166014 2.651854 1.087901 1.757027 0.000000 21 C 2.537410 3.414995 1.539063 2.139826 2.157101 22 H 2.981491 3.982912 2.171447 3.020816 2.387741 23 O 1.431765 2.050366 2.353427 2.767888 3.293753 24 H 2.968801 3.764500 3.883590 4.606790 4.591736 25 H 3.089792 4.032032 3.164284 3.758336 3.985467 26 O 4.087227 4.351594 4.648513 4.625872 5.720053 27 C 5.799013 6.012762 6.701159 6.832380 7.709499 28 H 6.332045 6.594854 7.338975 7.590101 8.292589 29 H 6.455853 6.720903 7.175612 7.241665 8.218887 30 H 5.939264 5.952942 6.911815 6.922005 7.921531 31 C 5.756008 6.058357 5.743780 5.469901 6.800067 32 H 6.467483 6.741756 6.632032 6.409844 7.704526 33 H 6.321434 6.716587 6.078334 5.804145 7.078341 34 H 5.714498 5.835349 5.672044 5.208231 6.721201 35 O 4.563709 4.830691 5.861509 6.337924 6.623207 36 H 5.298591 5.426966 6.618752 6.998173 7.412461 37 Cl 4.067181 4.711197 2.698585 2.692715 2.996715 38 H 3.329829 3.750332 4.654229 5.441092 5.002295 39 Br 2.940123 3.837047 3.325858 4.401117 3.214020 40 O 4.797481 5.723454 4.218390 4.621889 4.862960 41 C 5.308790 6.342614 4.897894 5.536758 5.381512 42 H 5.020966 6.094739 4.544756 5.318171 4.830931 43 H 6.377287 7.403843 5.879520 6.465106 6.317853 44 H 5.264594 6.284873 5.164027 5.843178 5.743377 45 H 5.148292 6.038221 4.297307 4.605791 4.822074 21 22 23 24 25 21 C 0.000000 22 H 1.083402 0.000000 23 O 2.639964 3.192105 0.000000 24 H 3.633222 3.632123 2.065615 0.000000 25 H 2.211252 2.381910 2.181261 2.036202 0.000000 26 O 4.411690 5.109828 2.722290 3.314916 3.090791 27 C 6.484890 6.969128 4.439758 4.076942 4.700746 28 H 7.106908 7.460941 5.019398 4.241673 5.181465 29 H 6.785372 7.300519 5.047272 4.737182 4.976705 30 H 6.907624 7.491432 4.677944 4.669486 5.354954 31 C 5.129833 5.921097 4.557531 5.252949 4.172274 32 H 6.042610 6.772820 5.169839 5.602656 4.804023 33 H 5.256934 5.998076 5.203958 5.838050 4.453876 34 H 5.297904 6.214176 4.653229 5.717038 4.701772 35 O 5.966971 6.155578 3.607331 2.603467 4.355507 36 H 6.777307 7.037664 4.324651 3.526775 5.165000 37 Cl 1.797695 2.335682 4.219922 5.350376 3.632985 38 H 5.061783 4.931169 3.278880 2.406625 4.234328 39 Br 3.423929 2.796611 3.494734 3.101353 3.580315 40 O 2.730250 2.763465 4.127970 4.120618 2.163670 41 C 3.450044 3.025922 4.706707 4.093292 2.573312 42 H 3.182879 2.455764 4.697623 4.108140 2.790509 43 H 4.384540 3.951424 5.766651 5.115020 3.614837 44 H 3.864050 3.497391 4.474133 3.464373 2.345303 45 H 2.782652 2.827918 4.675652 4.920022 2.925660 26 27 28 29 30 26 O 0.000000 27 C 2.398367 0.000000 28 H 3.351858 1.089602 0.000000 29 H 2.625563 1.089210 1.760859 0.000000 30 H 2.680953 1.091500 1.776636 1.768456 0.000000 31 C 2.390155 3.945651 4.930179 3.444687 4.250694 32 H 2.634189 3.461777 4.402575 2.736699 3.770876 33 H 3.340283 4.876746 5.794174 4.282562 5.279005 34 H 2.661447 4.383082 5.443765 4.006959 4.429560 35 O 3.641376 2.908184 2.649579 3.925397 3.209700 36 H 3.935510 2.696901 2.296203 3.756525 2.786924 37 Cl 5.460058 7.715902 8.452962 7.830380 8.108439 38 H 5.112961 5.462033 5.395183 6.388773 5.745542 39 Br 5.939695 7.133560 7.304411 7.794942 7.598575 40 O 4.436146 6.135413 6.676107 6.061280 6.873329 41 C 5.250860 6.568128 6.897193 6.561050 7.423178 42 H 5.780135 7.166333 7.462889 7.294194 7.970607 43 H 6.079046 7.296187 7.598148 7.165623 8.198724 44 H 4.806306 5.793390 6.007151 5.822132 6.712322 45 H 5.120880 6.976133 7.572583 6.874370 7.658193 31 32 33 34 35 31 C 0.000000 32 H 1.088651 0.000000 33 H 1.089998 1.769770 0.000000 34 H 1.090784 1.769570 1.770516 0.000000 35 O 5.924495 5.862058 6.794562 6.281280 0.000000 36 H 6.160557 5.957233 7.095934 6.465455 0.956823 37 Cl 5.441639 6.479973 5.268589 5.495487 7.624190 38 H 7.337858 7.650155 8.044425 7.602803 2.828766 39 Br 7.573355 8.201150 7.947833 7.876412 5.207697 40 O 4.338801 5.088857 4.067225 4.992152 6.376861 41 C 5.466536 6.062036 5.247816 6.221828 6.430609 42 H 6.248313 6.907924 6.098532 6.903251 6.613546 43 H 5.977671 6.524107 5.590333 6.794193 7.354960 44 H 5.291611 5.729275 5.224082 6.125973 5.610462 45 H 4.776304 5.622859 4.362945 5.316100 7.235396 36 37 38 39 40 36 H 0.000000 37 Cl 8.383150 0.000000 38 H 3.626723 6.851481 0.000000 39 Br 6.135916 5.009696 2.938026 0.000000 40 O 7.133620 3.062521 6.299226 4.979240 0.000000 41 C 7.249255 4.050834 6.142395 4.673103 1.430618 42 H 7.498346 3.880804 5.842462 3.941556 2.089733 43 H 8.142291 4.673064 7.167928 5.645641 2.066770 44 H 6.406142 4.790083 5.585093 4.594706 2.033622 45 H 7.997496 2.541827 6.981700 5.367202 0.962415 41 42 43 44 45 41 C 0.000000 42 H 1.090275 0.000000 43 H 1.088002 1.782511 0.000000 44 H 1.086664 1.781944 1.773508 0.000000 45 H 1.975946 2.377359 2.322576 2.842451 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020253 1.311000 0.077177 2 6 0 -1.215734 1.926772 -0.547261 3 1 0 -1.159793 1.764762 -1.626244 4 1 0 -1.143419 3.005530 -0.409862 5 6 0 -2.559343 1.422120 -0.017758 6 1 0 -2.516354 1.382161 1.075015 7 6 0 -2.885607 -0.968767 0.358663 8 1 0 -2.519795 -0.671854 1.348425 9 6 0 -1.953893 -2.070796 -0.175452 10 1 0 -2.197144 -2.257668 -1.227448 11 6 0 -0.485975 -1.682837 -0.072249 12 6 0 0.519351 -2.738110 -0.509280 13 1 0 0.148447 -3.272361 -1.386356 14 6 0 1.720632 -1.900940 -0.925520 15 1 0 2.409727 -2.412971 -1.585510 16 6 0 1.034594 -0.728832 -1.611736 17 1 0 0.808658 -1.074678 -2.623817 18 6 0 1.652929 0.651045 -1.710539 19 1 0 1.211697 1.158912 -2.566615 20 1 0 2.726736 0.597118 -1.876550 21 6 0 1.376395 1.507037 -0.461731 22 1 0 2.090547 1.280881 0.320957 23 8 0 -0.206955 -0.555068 -0.920134 24 1 0 -0.279595 -1.394757 0.965712 25 1 0 -0.126094 0.634780 0.906235 26 8 0 -2.813638 0.128105 -0.533685 27 6 0 -4.327581 -1.430290 0.481966 28 1 0 -4.430211 -2.233937 1.210562 29 1 0 -4.946818 -0.597971 0.813882 30 1 0 -4.702137 -1.774157 -0.483868 31 6 0 -3.683251 2.352353 -0.437061 32 1 0 -4.635438 1.973329 -0.069850 33 1 0 -3.527211 3.352667 -0.033181 34 1 0 -3.732723 2.420862 -1.524567 35 8 0 -2.064150 -3.253049 0.591342 36 1 0 -2.878901 -3.702201 0.367837 37 17 0 1.667737 3.225532 -0.901736 38 1 0 0.738429 -3.461002 0.268502 39 35 0 2.804252 -1.404616 0.636809 40 8 0 0.100611 2.648197 1.665332 41 6 0 0.669144 2.106891 2.861336 42 1 0 1.691817 1.767649 2.694740 43 1 0 0.653520 2.861088 3.645359 44 1 0 0.045241 1.268066 3.157910 45 1 0 0.595097 3.427929 1.393774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781216 0.2288128 0.1553986 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4562908659 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4095068080 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.43D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 0.000271 0.000162 Ang= 0.05 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23218572. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1209. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 2775 1335. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2775 1335. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703733 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009031 -0.000000142 -0.000008755 2 6 -0.000001429 0.000000830 0.000004314 3 1 -0.000001913 0.000001735 0.000003943 4 1 0.000002913 0.000001476 0.000002976 5 6 0.000022864 -0.000007856 0.000011060 6 1 -0.000000122 0.000006731 0.000009869 7 6 -0.000000004 -0.000003609 0.000014421 8 1 -0.000011335 -0.000019212 0.000002667 9 6 0.000001189 -0.000005123 -0.000005507 10 1 0.000001445 0.000010312 0.000014505 11 6 -0.000006236 -0.000009412 -0.000008676 12 6 -0.000000586 -0.000010143 0.000000845 13 1 0.000003325 -0.000001297 0.000001265 14 6 -0.000008335 0.000000369 -0.000001784 15 1 0.000005855 -0.000005461 -0.000002602 16 6 -0.000006434 -0.000000835 0.000002780 17 1 -0.000000083 -0.000007884 -0.000006229 18 6 -0.000002484 0.000003399 0.000001214 19 1 -0.000002082 -0.000000413 -0.000009191 20 1 0.000008521 0.000003043 0.000000015 21 6 0.000006306 -0.000001401 0.000002354 22 1 0.000008483 -0.000000638 0.000022889 23 8 -0.000005034 -0.000003064 -0.000007245 24 1 -0.000004232 0.000001226 -0.000002607 25 1 0.000006437 -0.000005274 0.000013658 26 8 0.000012106 -0.000005503 0.000018084 27 6 -0.000001684 -0.000059337 -0.000030474 28 1 0.000000092 0.000039755 -0.000039759 29 1 -0.000014955 0.000000774 -0.000002275 30 1 0.000034594 0.000029085 0.000043544 31 6 -0.000003870 0.000001167 0.000031989 32 1 -0.000014409 -0.000002185 0.000003653 33 1 -0.000004941 0.000012598 0.000009300 34 1 -0.000003817 0.000000384 -0.000060024 35 8 0.000070655 0.000074031 0.000040074 36 1 -0.000068889 -0.000053549 -0.000041854 37 17 0.000005103 0.000005301 -0.000018026 38 1 -0.000005348 0.000006495 -0.000008964 39 35 0.000002139 0.000001268 -0.000010206 40 8 -0.000039878 -0.000000507 -0.000045170 41 6 0.000008452 0.000066013 0.000005229 42 1 0.000051199 0.000006723 0.000001994 43 1 0.000002275 0.000000451 -0.000000810 44 1 -0.000045568 -0.000104139 0.000041474 45 1 0.000008745 0.000033820 0.000006042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104139 RMS 0.000022800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 47 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00014 0.00034 0.00064 0.00137 Eigenvalues --- 0.00169 0.00250 0.00265 0.00293 0.00333 Eigenvalues --- 0.00389 0.00411 0.00503 0.00521 0.00608 Eigenvalues --- 0.00779 0.00854 0.00942 0.01105 0.01275 Eigenvalues --- 0.01370 0.01589 0.01764 0.01886 0.02174 Eigenvalues --- 0.02395 0.02547 0.02647 0.02888 0.03160 Eigenvalues --- 0.03210 0.03342 0.04048 0.04122 0.04250 Eigenvalues --- 0.04605 0.04918 0.04970 0.05039 0.05163 Eigenvalues --- 0.05380 0.05575 0.05665 0.05760 0.05927 Eigenvalues --- 0.06142 0.06155 0.06339 0.06430 0.06507 Eigenvalues --- 0.06846 0.07114 0.07404 0.07959 0.08259 Eigenvalues --- 0.09076 0.09303 0.09598 0.09898 0.10094 Eigenvalues --- 0.10528 0.10807 0.11246 0.11333 0.11793 Eigenvalues --- 0.12758 0.13057 0.13433 0.13452 0.14103 Eigenvalues --- 0.14855 0.14946 0.15839 0.16226 0.17504 Eigenvalues --- 0.18169 0.18545 0.19168 0.19274 0.19621 Eigenvalues --- 0.20964 0.23665 0.24148 0.25430 0.27691 Eigenvalues --- 0.29749 0.31012 0.32372 0.34584 0.35861 Eigenvalues --- 0.38181 0.40629 0.44459 0.49085 0.49857 Eigenvalues --- 0.51507 0.53049 0.57169 0.58531 0.61198 Eigenvalues --- 0.63574 0.65955 0.67490 0.68468 0.72857 Eigenvalues --- 0.73210 0.73542 0.75728 0.76746 0.78920 Eigenvalues --- 0.80994 0.81013 0.81990 0.83604 0.84036 Eigenvalues --- 0.84204 0.84889 0.85433 0.86238 0.87436 Eigenvalues --- 0.87834 0.89081 0.91094 0.92021 0.93016 Eigenvalues --- 0.95586 0.98911 1.18659 1.20384 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54326 0.45150 -0.26728 -0.21699 -0.21142 Z43 Z45 X4 Z23 Z3 1 -0.19649 -0.16314 -0.14795 -0.13755 0.13053 RFO step: Lambda0=7.804388039D-11 Lambda=-5.21966104D-07. Linear search not attempted -- option 19 set. TrRot= -0.000157 0.000151 0.000059 -1.269563 -0.000097 1.269575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50729 -0.00001 0.00000 0.00087 0.00068 -0.50661 Y1 2.47673 0.00000 0.00000 0.00076 0.00092 2.47765 Z1 0.14498 -0.00001 0.00000 0.00011 -0.00007 0.14491 X2 -2.88084 0.00000 0.00000 -0.00002 -0.00019 -2.88102 Y2 3.24064 0.00000 0.00000 0.00028 0.00029 3.24093 Z2 -1.13286 0.00000 0.00000 0.00149 0.00116 -1.13170 X3 -2.64644 0.00000 0.00000 -0.00090 -0.00100 -2.64745 Y3 2.94435 0.00000 0.00000 0.00096 0.00078 2.94514 Z3 -3.16255 0.00000 0.00000 0.00128 0.00099 -3.16156 X4 -3.09530 0.00000 0.00000 -0.00052 -0.00072 -3.09601 Y4 5.27496 0.00000 0.00000 0.00016 0.00019 5.27514 Z4 -0.89338 0.00000 0.00000 0.00218 0.00166 -0.89171 X5 -5.26292 0.00002 0.00000 0.00085 0.00067 -5.26225 Y5 1.88311 -0.00001 0.00000 -0.00069 -0.00062 1.88249 Z5 -0.21620 0.00001 0.00000 0.00230 0.00203 -0.21417 X6 -5.25065 0.00000 0.00000 0.00255 0.00232 -5.24833 Y6 1.83438 0.00001 0.00000 -0.00244 -0.00218 1.83220 Z6 1.85121 0.00001 0.00000 0.00229 0.00203 1.85324 X7 -5.14673 0.00000 0.00000 -0.00164 -0.00178 -5.14851 Y7 -2.67030 0.00000 0.00000 -0.00160 -0.00147 -2.67177 Z7 0.52710 0.00001 0.00000 -0.00190 -0.00174 0.52536 X8 -4.63167 -0.00001 0.00000 -0.00428 -0.00449 -4.63616 Y8 -1.99084 -0.00002 0.00000 -0.00379 -0.00347 -1.99431 Z8 2.41497 0.00000 0.00000 -0.00041 -0.00030 2.41467 X9 -3.02633 0.00000 0.00000 -0.00038 -0.00047 -3.02680 Y9 -4.43622 -0.00001 0.00000 -0.00051 -0.00043 -4.43664 Z9 -0.39004 -0.00001 0.00000 -0.00071 -0.00032 -0.39036 X10 -3.34319 0.00000 0.00000 0.00105 0.00102 -3.34217 Y10 -4.87274 0.00001 0.00000 -0.00034 -0.00045 -4.87319 Z10 -2.38932 0.00001 0.00000 -0.00091 -0.00050 -2.38982 X11 -0.42263 -0.00001 0.00000 -0.00092 -0.00104 -0.42366 Y11 -3.24992 -0.00001 0.00000 0.00016 0.00030 -3.24963 Z11 -0.10050 -0.00001 0.00000 0.00076 0.00111 -0.09939 X12 1.81301 0.00000 0.00000 -0.00031 -0.00038 1.81263 Y12 -4.90446 -0.00001 0.00000 0.00013 0.00023 -4.90423 Z12 -0.83020 0.00000 0.00000 0.00252 0.00309 -0.82711 X13 1.35477 0.00000 0.00000 0.00055 0.00053 1.35530 Y13 -6.02649 0.00000 0.00000 -0.00080 -0.00086 -6.02736 Z13 -2.50013 0.00000 0.00000 0.00290 0.00356 -2.49657 X14 3.81726 -0.00001 0.00000 -0.00029 -0.00037 3.81689 Y14 -2.97092 0.00000 0.00000 0.00001 0.00007 -2.97085 Z14 -1.55078 0.00000 0.00000 0.00232 0.00277 -1.54801 X15 5.30976 0.00001 0.00000 0.00026 0.00022 5.30998 Y15 -3.71532 -0.00001 0.00000 -0.00043 -0.00047 -3.71579 Z15 -2.73644 0.00000 0.00000 0.00325 0.00381 -2.73264 X16 2.22199 -0.00001 0.00000 -0.00009 -0.00015 2.22184 Y16 -1.01067 0.00000 0.00000 -0.00085 -0.00095 -1.01161 Z16 -2.92222 0.00000 0.00000 0.00085 0.00107 -2.92116 X17 1.98439 0.00000 0.00000 0.00042 0.00042 1.98481 Y17 -1.73750 -0.00001 0.00000 -0.00211 -0.00239 -1.73989 Z17 -4.84122 -0.00001 0.00000 0.00123 0.00150 -4.83972 X18 2.94693 0.00000 0.00000 -0.00027 -0.00036 2.94657 Y18 1.75404 0.00000 0.00000 -0.00091 -0.00101 1.75303 Z18 -3.09718 0.00000 0.00000 -0.00085 -0.00087 -3.09805 X19 2.02870 0.00000 0.00000 -0.00077 -0.00082 2.02788 Y19 2.55184 0.00000 0.00000 -0.00210 -0.00236 2.54947 Z19 -4.75664 -0.00001 0.00000 -0.00117 -0.00129 -4.75793 X20 4.97547 0.00001 0.00000 -0.00034 -0.00042 4.97505 Y20 1.98987 0.00000 0.00000 -0.00085 -0.00095 1.98892 Z20 -3.33356 0.00000 0.00000 -0.00155 -0.00153 -3.33509 X21 2.07123 0.00001 0.00000 0.00024 0.00006 2.07129 Y21 3.27582 0.00000 0.00000 0.00077 0.00087 3.27669 Z21 -0.77853 0.00000 0.00000 -0.00163 -0.00181 -0.78034 X22 3.41448 0.00001 0.00000 0.00092 0.00071 3.41519 Y22 3.08806 0.00000 0.00000 0.00249 0.00275 3.09081 Z22 0.75509 0.00002 0.00000 -0.00189 -0.00202 0.75307 X23 -0.19518 -0.00001 0.00000 -0.00028 -0.00037 -0.19555 Y23 -1.07017 0.00000 0.00000 -0.00019 -0.00020 -1.07037 Z23 -1.70803 -0.00001 0.00000 0.00037 0.00052 -1.70750 X24 -0.20519 0.00000 0.00000 -0.00226 -0.00244 -0.20763 Y24 -2.63658 0.00000 0.00000 0.00073 0.00105 -2.63553 Z24 1.86733 0.00000 0.00000 0.00073 0.00102 1.86835 X25 -0.55280 0.00001 0.00000 0.00214 0.00192 -0.55088 Y25 1.19266 -0.00001 0.00000 0.00085 0.00115 1.19381 Z25 1.71870 0.00001 0.00000 0.00031 0.00024 1.71895 X26 -5.29183 0.00001 0.00000 0.00049 0.00038 -5.29145 Y26 -0.61382 -0.00001 0.00000 0.00018 0.00016 -0.61366 Z26 -1.17829 0.00002 0.00000 0.00012 0.00008 -1.17821 X27 -7.69566 0.00000 0.00000 -0.00157 -0.00170 -7.69736 Y27 -3.98297 -0.00006 0.00000 -0.00217 -0.00205 -3.98502 Z27 0.66881 -0.00003 0.00000 -0.00749 -0.00729 0.66152 X28 -7.68776 0.00000 0.00000 -0.00352 -0.00367 -7.69143 Y28 -5.50458 0.00004 0.00000 -0.00385 -0.00361 -5.50818 Z28 2.05601 -0.00004 0.00000 -0.00951 -0.00916 2.04685 X29 -9.13462 -0.00001 0.00000 -0.00285 -0.00301 -9.13763 Y29 -2.62345 0.00000 0.00000 -0.00327 -0.00312 -2.62656 Z29 1.23247 0.00000 0.00000 -0.00819 -0.00815 1.22432 X30 -8.21400 0.00003 0.00000 0.00162 0.00156 -8.21244 Y30 -4.75241 0.00003 0.00000 0.00003 -0.00003 -4.75244 Z30 -1.17341 0.00004 0.00000 -0.00907 -0.00880 -1.18221 X31 -7.61710 0.00000 0.00000 -0.00018 -0.00035 -7.61745 Y31 3.25777 0.00000 0.00000 -0.00006 -0.00010 3.25767 Z31 -1.10895 0.00003 0.00000 0.00561 0.00515 -1.10380 X32 -9.29792 -0.00001 0.00000 0.00041 0.00024 -9.29769 Y32 2.25578 0.00000 0.00000 -0.00048 -0.00049 2.25529 Z32 -0.47400 0.00000 0.00000 0.00669 0.00627 -0.46773 X33 -7.67061 0.00000 0.00000 0.00055 0.00034 -7.67027 Y33 5.17527 0.00001 0.00000 -0.00063 -0.00061 5.17466 Z33 -0.35854 0.00001 0.00000 0.00724 0.00660 -0.35194 X34 -7.65080 0.00000 0.00000 -0.00263 -0.00274 -7.65354 Y34 3.35772 0.00000 0.00000 0.00161 0.00137 3.35909 Z34 -3.16753 -0.00006 0.00000 0.00548 0.00501 -3.16252 X35 -2.91646 0.00007 0.00000 -0.00079 -0.00089 -2.91735 Y35 -6.66524 0.00007 0.00000 -0.00053 -0.00032 -6.66556 Z35 1.07756 0.00004 0.00000 -0.00073 -0.00013 1.07742 X36 -4.27591 -0.00007 0.00000 -0.00028 -0.00036 -4.27627 Y36 -7.76121 -0.00005 0.00000 -0.00085 -0.00070 -7.76190 Z36 0.60841 -0.00004 0.00000 -0.00194 -0.00129 0.60712 X37 2.10599 0.00001 0.00000 -0.00102 -0.00121 2.10478 Y37 6.56468 0.00001 0.00000 0.00017 0.00020 6.56488 Z37 -1.62873 -0.00002 0.00000 -0.00449 -0.00498 -1.63370 X38 2.39092 -0.00001 0.00000 -0.00075 -0.00085 2.39007 Y38 -6.17373 0.00001 0.00000 0.00095 0.00119 -6.17254 Z38 0.67073 -0.00001 0.00000 0.00337 0.00407 0.67479 X39 5.56409 0.00000 0.00000 -0.00162 -0.00179 5.56230 Y39 -1.68746 0.00000 0.00000 0.00171 0.00206 -1.68540 Z39 1.46431 -0.00001 0.00000 0.00238 0.00276 1.46707 X40 -0.81922 -0.00004 0.00000 0.00211 0.00180 -0.81742 Y40 5.02406 0.00000 0.00000 0.00100 0.00143 5.02548 Z40 3.12130 -0.00005 0.00000 -0.00007 -0.00050 3.12080 X41 0.32155 0.00001 0.00000 0.00458 0.00422 0.32577 Y41 4.20783 0.00007 0.00000 0.00200 0.00266 4.21049 Z41 5.43241 0.00001 0.00000 -0.00092 -0.00124 5.43117 X42 2.34459 0.00005 0.00000 0.00507 0.00472 2.34931 Y42 3.89594 0.00001 0.00000 0.00491 0.00557 3.90151 Z42 5.19794 0.00000 0.00000 -0.00208 -0.00231 5.19563 X43 -0.00218 0.00000 0.00000 0.00345 0.00303 0.00084 Y43 5.61693 0.00000 0.00000 0.00150 0.00229 5.61922 Z43 6.89422 0.00000 0.00000 -0.00075 -0.00121 6.89301 X44 -0.59832 -0.00005 0.00000 0.00732 0.00696 -0.59137 Y44 2.45171 -0.00010 0.00000 0.00033 0.00102 2.45273 Z44 5.96784 0.00004 0.00000 -0.00037 -0.00056 5.96729 X45 -0.12358 0.00001 0.00000 0.00010 -0.00022 -0.12380 Y45 6.62960 0.00003 0.00000 0.00187 0.00227 6.63187 Z45 2.62534 0.00001 0.00000 0.00013 -0.00043 2.62491 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009158 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-2.310775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268088 1.311114 0.076684 2 6 0 -1.524572 1.715024 -0.598871 3 1 0 -1.400969 1.558499 -1.673024 4 1 0 -1.638339 2.791486 -0.471875 5 6 0 -2.784662 0.996173 -0.113332 6 1 0 -2.777298 0.969557 0.980692 7 6 0 -2.724475 -1.413839 0.278008 8 1 0 -2.453348 -1.055342 1.277788 9 6 0 -1.601711 -2.347771 -0.206570 10 1 0 -1.768598 -2.578782 -1.264637 11 6 0 -0.224192 -1.719628 -0.052594 12 6 0 0.959201 -2.595205 -0.437690 13 1 0 0.717196 -3.189539 -1.321129 14 6 0 2.019813 -1.572108 -0.819173 15 1 0 2.809921 -1.966310 -1.446049 16 6 0 1.175745 -0.535322 -1.545810 17 1 0 1.050317 -0.920711 -2.561068 18 6 0 1.559259 0.927663 -1.639417 19 1 0 1.073107 1.349124 -2.517789 20 1 0 2.632681 1.052490 -1.764852 21 6 0 1.096081 1.733951 -0.412938 22 1 0 1.807240 1.635584 0.398508 23 8 0 -0.103481 -0.566417 -0.903572 24 1 0 -0.109874 -1.394663 0.988688 25 1 0 -0.291515 0.631739 0.909627 26 8 0 -2.800113 -0.324735 -0.623482 27 6 0 -4.073267 -2.108781 0.350061 28 1 0 -4.070128 -2.914805 1.083148 29 1 0 -4.835426 -1.389916 0.647883 30 1 0 -4.345838 -2.514882 -0.625600 31 6 0 -4.030981 1.723885 -0.584104 32 1 0 -4.920124 1.193449 -0.247514 33 1 0 -4.058931 2.738311 -0.186240 34 1 0 -4.050077 1.777554 -1.673533 35 8 0 -1.543797 -3.527263 0.570148 36 1 0 -2.262906 -4.107422 0.321276 37 17 0 1.113801 3.473984 -0.864519 38 1 0 1.264768 -3.266367 0.357086 39 35 0 2.943442 -0.891876 0.776341 40 8 0 -0.432558 2.659370 1.651458 41 6 0 0.172391 2.228098 2.874050 42 1 0 1.243201 2.064590 2.749409 43 1 0 0.000445 2.973563 3.647622 44 1 0 -0.312938 1.297929 3.157751 45 1 0 -0.065510 3.509433 1.389042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482657 0.000000 3 H 2.099071 1.092511 0.000000 4 H 2.090456 1.089881 1.737630 0.000000 5 C 2.543312 1.529811 2.159503 2.160036 0.000000 6 H 2.688871 2.149433 3.046858 2.593569 1.094372 7 C 3.674199 3.463880 3.793809 4.407581 2.442320 8 H 3.437749 3.472665 4.080068 4.303910 2.500739 9 C 3.904641 4.082420 4.177287 5.146230 3.548242 10 H 4.379722 4.351961 4.173610 5.430029 3.890783 11 C 3.033815 3.712982 3.841446 4.746130 3.732996 12 C 4.126760 4.977267 4.934543 5.980369 5.198049 13 H 4.814618 5.440764 5.210981 6.484014 5.589451 14 C 3.788142 4.839053 4.715031 5.704703 5.493383 15 H 4.747037 5.749587 5.496125 6.585791 6.469296 16 C 2.850696 3.640393 3.322608 4.487767 4.481327 17 H 3.698238 4.174610 3.597764 5.037261 4.936893 18 C 2.535988 3.348535 3.026885 3.880930 4.604701 19 H 2.920880 3.250241 2.622693 3.690273 4.559426 20 H 3.445664 4.368205 4.066302 4.789311 5.663770 21 C 1.509794 2.627308 2.802474 2.932388 3.961596 22 H 2.125050 3.478800 3.819659 3.737070 4.664375 23 O 2.124410 2.705054 2.605916 3.717211 3.202327 24 H 2.859721 3.767209 4.180048 4.689700 3.753003 25 H 1.075124 2.229238 2.959705 2.896029 2.719381 26 O 3.094735 2.405873 2.570158 3.329194 1.416082 27 C 5.123456 4.692313 4.968198 5.533269 3.393520 28 H 5.772943 5.544760 5.893330 6.394799 4.287160 29 H 5.336891 4.707101 5.086772 5.381389 3.237052 30 H 5.635556 5.084522 5.134373 5.959171 3.876493 31 C 3.842706 2.506469 2.851327 2.622424 1.518060 32 H 4.664803 3.453298 3.814418 3.657071 2.148749 33 H 4.059127 2.764120 3.266074 2.437967 2.159658 34 H 4.193360 2.745357 2.658149 2.878980 2.155472 35 O 5.028004 5.371084 5.560323 6.404790 4.740080 36 H 5.779243 5.940765 6.068182 6.972381 5.148572 37 Cl 2.733768 3.182062 3.262948 2.862559 4.679940 38 H 4.835452 5.788655 5.874251 6.768514 5.898171 39 Br 3.956843 5.352597 5.556765 6.009818 6.096509 40 O 2.079605 2.673624 3.633444 2.445383 3.378327 41 C 2.976598 3.899245 4.857953 3.845954 4.380212 42 H 3.161515 4.358181 5.177420 4.382729 5.055737 43 H 3.948094 4.684262 5.681166 4.437231 5.080519 44 H 3.081422 3.969161 4.958639 4.142654 4.111017 45 H 2.568253 3.049682 3.868571 2.540127 3.995921 6 7 8 9 10 6 H 0.000000 7 C 2.485384 0.000000 8 H 2.072058 1.096171 0.000000 9 C 3.714332 1.538715 2.144522 0.000000 10 H 4.318529 2.156513 3.041986 1.095776 0.000000 11 C 3.849382 2.540515 2.679613 1.521785 2.142985 12 C 5.355442 3.934122 4.118195 2.583198 2.850438 13 H 5.899826 4.189922 4.621852 2.707055 2.560349 14 C 5.719428 4.872076 4.967238 3.753981 3.945109 15 H 6.762056 5.822983 5.995927 4.598295 4.622863 16 C 4.926908 4.394294 4.627466 3.576703 3.594989 17 H 5.546874 4.748956 5.199097 3.822750 3.517984 18 C 5.066799 5.244953 5.342603 4.772133 4.848737 19 H 5.216231 5.465535 5.711720 5.115019 5.007406 20 H 6.067352 6.241408 6.290334 5.649787 5.727792 21 C 4.186832 4.998263 4.820492 4.897053 5.247041 22 H 4.669103 5.463510 5.115352 5.277707 5.771789 23 O 3.613719 2.997310 3.243340 2.429759 2.636778 24 H 3.564372 2.709533 2.385495 2.136032 3.038252 25 H 2.509639 3.240775 2.766822 3.440928 4.149294 26 O 2.061331 1.415822 2.066122 2.388024 2.560436 27 C 3.399029 1.519005 2.143490 2.544709 2.853007 28 H 4.095141 2.170698 2.471734 2.842179 3.304852 29 H 3.148613 2.143244 2.486567 3.479150 3.804809 30 H 4.145094 2.158152 3.055268 2.780961 2.656053 31 C 2.142270 3.506495 3.698604 4.756288 4.908610 32 H 2.479983 3.448913 3.669958 4.853223 5.019600 33 H 2.476450 4.385960 4.371851 5.648590 5.888976 34 H 3.052496 3.968718 4.391484 5.016451 4.934572 35 O 4.680968 2.438423 2.727349 1.413451 2.077640 36 H 5.145400 2.733186 3.204119 1.952478 2.257477 37 Cl 4.981728 6.318904 6.150514 6.457533 6.715973 38 H 5.888144 4.399110 4.422749 3.062390 3.507716 39 Br 6.019433 5.713674 5.422501 4.872799 5.405050 40 O 2.967018 4.871373 4.245268 5.467234 6.142218 41 C 3.724164 5.328694 4.497058 5.794501 6.633420 42 H 4.526794 5.826640 5.056096 6.024970 6.836987 43 H 4.341016 6.166749 5.279137 6.763010 7.621571 44 H 3.304617 4.632723 3.695065 5.125497 6.058495 45 H 3.737849 5.704656 5.152796 6.262006 6.856302 11 12 13 14 15 11 C 0.000000 12 C 1.521629 0.000000 13 H 2.157784 1.091909 0.000000 14 C 2.375914 1.522220 2.136552 0.000000 15 H 3.347896 2.199423 2.427219 1.082884 0.000000 16 C 2.364762 2.349030 2.702891 1.521637 2.174444 17 H 2.924907 2.705729 2.606914 2.097246 2.330826 18 C 3.564668 3.770255 4.214467 2.670911 3.158580 19 H 4.144564 4.460663 4.707242 3.509294 3.893231 20 H 4.333381 4.227006 4.675552 2.856297 3.040757 21 C 3.714859 4.331390 5.020869 3.456637 4.206720 22 H 3.948121 4.395222 5.237095 3.437619 4.169100 23 O 1.438273 2.337161 2.780042 2.350939 3.277482 24 H 1.096786 2.149134 3.039882 2.799181 3.844467 25 H 2.541520 3.713855 4.538274 3.631518 4.681663 26 O 2.984461 4.395679 4.589693 4.982562 5.902869 27 C 3.889595 5.116922 5.187432 6.227419 7.115095 28 H 4.184445 5.263956 5.364186 6.519896 7.391315 29 H 4.675773 6.017382 6.160135 7.012827 7.947836 30 H 4.236594 5.308974 5.154923 6.437997 7.223500 31 C 5.160613 6.601356 6.872418 6.894269 7.820386 32 H 5.529537 6.996894 7.220984 7.492518 8.436477 33 H 5.881862 7.327433 7.696672 7.478733 8.420315 34 H 5.430940 6.763224 6.893699 6.985251 7.818429 35 O 2.323082 2.854727 2.966997 4.295597 5.045441 36 H 3.161913 3.639341 3.524345 5.105891 5.782851 37 Cl 5.424302 6.086143 6.690914 5.126983 5.728158 38 H 2.185690 1.084203 1.766959 2.196404 2.707201 39 Br 3.377309 2.883126 3.825547 1.965062 2.472094 40 O 4.703491 5.823409 6.660926 5.479374 6.442447 41 C 4.930219 5.903469 6.873655 5.611990 6.573650 42 H 4.932014 5.652605 6.667221 5.153976 6.025332 43 H 5.980644 6.972816 7.948965 6.685300 7.631578 44 H 4.406795 5.449957 6.423310 5.430908 6.449998 45 H 5.426469 6.453959 7.268691 5.920037 6.803645 16 17 18 19 20 16 C 0.000000 17 H 1.093163 0.000000 18 C 1.515312 2.127193 0.000000 19 H 2.122831 2.270361 1.088811 0.000000 20 H 2.166053 2.651670 1.087911 1.757036 0.000000 21 C 2.537586 3.415229 1.539119 2.139864 2.157128 22 H 2.981944 3.983298 2.171586 3.020894 2.387777 23 O 1.431732 2.050382 2.353390 2.767553 3.293819 24 H 2.969001 3.764497 3.884088 4.606863 4.592619 25 H 3.089345 4.031914 3.163947 3.758193 3.985071 26 O 4.086868 4.351464 4.648091 4.625153 5.719679 27 C 5.798468 6.011430 6.700997 6.831313 7.709490 28 H 6.331867 6.593609 7.339409 7.589513 8.293261 29 H 6.455757 6.720081 7.175995 7.241173 8.219444 30 H 5.937451 5.950286 6.910073 6.919241 7.919834 31 C 5.756639 6.059857 5.744427 5.470951 6.800686 32 H 6.467908 6.743024 6.632529 6.410710 7.705001 33 H 6.321941 6.718085 6.078999 5.805495 7.078960 34 H 5.716198 5.838011 5.673458 5.209927 6.722597 35 O 4.563431 4.829912 5.861527 6.337404 6.623392 36 H 5.298135 5.425908 6.618561 6.997369 7.412381 37 Cl 4.067250 4.711226 2.698638 2.692580 2.996870 38 H 3.329796 3.750162 4.654314 5.440992 5.002632 39 Br 2.940114 3.837063 3.326045 4.401309 3.214778 40 O 4.797417 5.723746 4.218530 4.622379 4.863016 41 C 5.308330 6.342417 4.897542 5.536770 5.380938 42 H 5.021254 6.095112 4.544699 5.318289 4.830482 43 H 6.376938 7.403744 5.879489 6.465424 6.317758 44 H 5.263124 6.283766 5.162852 5.842560 5.741858 45 H 5.149185 6.039421 4.298484 4.607245 4.823261 21 22 23 24 25 21 C 0.000000 22 H 1.083452 0.000000 23 O 2.640334 3.192973 0.000000 24 H 3.634158 3.634011 2.065594 0.000000 25 H 2.211215 2.381958 2.181427 2.036061 0.000000 26 O 4.411671 5.110286 2.721891 3.313793 3.091654 27 C 6.486209 6.971584 4.439559 4.077535 4.703744 28 H 7.109073 7.464464 5.019589 4.243037 5.185171 29 H 6.787242 7.303482 5.047422 4.737827 4.980233 30 H 6.907408 7.492365 4.676685 4.669497 5.356834 31 C 5.129928 5.920993 4.557719 5.251104 4.172244 32 H 6.042700 6.772758 5.169873 5.600448 4.804010 33 H 5.256831 5.997492 5.203977 5.835835 4.453313 34 H 5.298485 6.214634 4.654316 5.716255 4.702381 35 O 5.967896 6.157426 3.607350 2.603708 4.356690 36 H 6.778163 7.039473 4.324591 3.527045 5.166448 37 Cl 1.797764 2.335767 4.219969 5.351213 3.633299 38 H 5.062072 4.932049 3.278886 2.406624 4.233503 39 Br 3.423755 2.796742 3.494535 3.101714 3.578284 40 O 2.730360 2.763099 4.128216 4.120506 2.163676 41 C 3.449880 3.025246 4.707000 4.093734 2.573428 42 H 3.182986 2.455386 4.698938 4.110642 2.791633 43 H 4.384655 3.951132 5.766769 5.115027 3.614693 44 H 3.863323 3.496082 4.473702 3.463542 2.344853 45 H 2.783659 2.828367 4.676544 4.920610 2.926096 26 27 28 29 30 26 O 0.000000 27 C 2.398234 0.000000 28 H 3.351714 1.089542 0.000000 29 H 2.625543 1.089197 1.760802 0.000000 30 H 2.680674 1.091388 1.776450 1.768333 0.000000 31 C 2.390279 3.945096 4.929373 3.443934 4.250648 32 H 2.634517 3.461067 4.401240 2.735450 3.771535 33 H 3.340367 4.876692 5.793893 4.282635 5.279336 34 H 2.661698 4.381674 5.442235 4.004824 4.428391 35 O 3.641328 2.908392 2.649645 3.925444 3.210321 36 H 3.935719 2.696813 2.295394 3.756244 2.787716 37 Cl 5.459587 7.716745 8.454771 7.831870 8.107481 38 H 5.112531 5.462113 5.395542 6.388896 5.745372 39 Br 5.938820 7.134198 7.305925 7.795854 7.598236 40 O 4.436840 6.138702 6.680293 6.065404 6.875437 41 C 5.252187 6.573025 6.903314 6.566893 7.426830 42 H 5.782184 7.172080 7.470091 7.300666 7.974936 43 H 6.079821 7.300635 7.603879 7.171055 8.202051 44 H 4.807994 5.799041 6.013949 5.828966 6.716812 45 H 5.121440 6.978963 7.576369 6.877865 7.659788 31 32 33 34 35 31 C 0.000000 32 H 1.088682 0.000000 33 H 1.090017 1.769747 0.000000 34 H 1.090917 1.769658 1.770642 0.000000 35 O 5.923930 5.861167 6.793779 6.281450 0.000000 36 H 6.160353 5.956808 7.095586 6.465770 0.956891 37 Cl 5.441531 6.479952 5.268627 5.495272 7.624864 38 H 7.337126 7.649077 8.043204 7.603428 2.828692 39 Br 7.572028 8.199545 7.945946 7.876360 5.207984 40 O 4.338377 5.088542 4.066195 4.991954 6.377970 41 C 5.466389 6.062043 5.246883 6.221956 6.432530 42 H 6.248631 6.908473 6.097912 6.903882 6.617050 43 H 5.976755 6.523258 5.588594 6.793516 7.356376 44 H 5.292143 5.730001 5.223930 6.126790 5.611879 45 H 4.775610 5.622221 4.361600 5.315594 7.236781 36 37 38 39 40 36 H 0.000000 37 Cl 8.383673 0.000000 38 H 3.626726 6.851820 0.000000 39 Br 6.136195 5.010064 2.938014 0.000000 40 O 7.135056 3.063489 6.298465 4.977405 0.000000 41 C 7.251630 4.051591 6.141460 4.670476 1.430626 42 H 7.502156 3.881187 5.843181 3.940116 2.089839 43 H 8.144181 4.674334 7.166789 5.643325 2.066611 44 H 6.408260 4.790559 5.582623 4.590248 2.033900 45 H 7.999072 2.543731 6.981835 5.366630 0.962389 41 42 43 44 45 41 C 0.000000 42 H 1.090368 0.000000 43 H 1.087979 1.782543 0.000000 44 H 1.086851 1.782155 1.773678 0.000000 45 H 1.975770 2.377161 2.322217 2.842587 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017540 1.311197 0.077308 2 6 0 -1.212703 1.928732 -0.545995 3 1 0 -1.157715 1.767182 -1.625095 4 1 0 -1.138911 3.007336 -0.408123 5 6 0 -2.556574 1.425551 -0.015768 6 1 0 -2.512616 1.384341 1.076944 7 6 0 -2.887954 -0.965092 0.358321 8 1 0 -2.522946 -0.669773 1.348849 9 6 0 -1.957338 -2.068073 -0.175559 10 1 0 -2.200414 -2.254489 -1.227646 11 6 0 -0.488980 -1.682047 -0.071928 12 6 0 0.514920 -2.738932 -0.508429 13 1 0 0.143307 -3.273071 -1.385277 14 6 0 1.717395 -1.903670 -0.925017 15 1 0 2.405768 -2.416997 -1.584771 16 6 0 1.033010 -0.730872 -1.611705 17 1 0 0.806414 -1.076960 -2.623576 18 6 0 1.653353 0.648040 -1.711428 19 1 0 1.212309 1.156119 -2.567491 20 1 0 2.726983 0.592484 -1.878107 21 6 0 1.378905 1.505169 -0.462870 22 1 0 2.093419 1.278646 0.319450 23 8 0 -0.208123 -0.554866 -0.919992 24 1 0 -0.282512 -1.393982 0.966017 25 1 0 -0.123542 0.634988 0.906402 26 8 0 -2.813193 0.132489 -0.532903 27 6 0 -4.330743 -1.424624 0.479010 28 1 0 -4.435639 -2.228880 1.206520 29 1 0 -4.949360 -0.591825 0.810838 30 1 0 -4.704273 -1.766927 -0.487650 31 6 0 -3.679549 2.357991 -0.432888 32 1 0 -4.631938 1.980142 -0.064902 33 1 0 -3.521463 3.357638 -0.028103 34 1 0 -3.730341 2.427779 -1.520385 35 8 0 -2.069459 -3.250210 0.591139 36 1 0 -2.884763 -3.698262 0.367155 37 17 0 1.672059 3.223071 -0.904263 38 1 0 0.732933 -3.461788 0.269676 39 35 0 2.801684 -1.408213 0.637133 40 8 0 0.106526 2.648048 1.665449 41 6 0 0.675897 2.106035 2.860744 42 1 0 1.698482 1.766686 2.693216 43 1 0 0.661042 2.860012 3.644960 44 1 0 0.052045 1.267039 3.157627 45 1 0 0.601195 3.427667 1.393988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781011 0.2288243 0.1554002 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4459412589 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3991590314 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.42D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000115 0.000771 Ang= 0.09 deg. 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= 23201883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 2766 1892. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1544 1207. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703758 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000405 0.000005894 -0.000002039 2 6 0.000003522 -0.000002148 -0.000000537 3 1 -0.000001985 -0.000000769 0.000001251 4 1 0.000003048 -0.000003910 -0.000001557 5 6 -0.000006372 -0.000003194 0.000008602 6 1 -0.000004773 0.000006024 -0.000007093 7 6 0.000007547 0.000013447 0.000005281 8 1 -0.000008582 -0.000005493 0.000005378 9 6 0.000003449 -0.000000432 -0.000000579 10 1 0.000001472 -0.000005776 -0.000007109 11 6 0.000004796 -0.000000528 0.000000080 12 6 -0.000003095 -0.000003678 -0.000003813 13 1 0.000002692 0.000002055 0.000003230 14 6 0.000000516 0.000000654 -0.000001905 15 1 0.000000924 0.000001137 -0.000000272 16 6 -0.000000344 -0.000001836 -0.000000102 17 1 0.000000820 -0.000001503 -0.000001886 18 6 0.000000977 0.000006694 0.000005967 19 1 -0.000001143 0.000002089 0.000001452 20 1 0.000000573 0.000000024 0.000001802 21 6 0.000003669 0.000007066 0.000007928 22 1 -0.000009600 0.000002291 -0.000011028 23 8 0.000005539 0.000000378 -0.000001346 24 1 0.000000213 -0.000003212 -0.000004779 25 1 -0.000006541 0.000002251 -0.000000567 26 8 0.000004653 0.000005627 0.000017728 27 6 -0.000005554 -0.000024915 0.000016133 28 1 -0.000002690 0.000012767 -0.000005498 29 1 -0.000014366 0.000008258 0.000005267 30 1 0.000018394 0.000004212 -0.000024465 31 6 -0.000013685 0.000006324 -0.000019719 32 1 0.000004833 -0.000000034 -0.000002792 33 1 -0.000004160 0.000005083 0.000000492 34 1 0.000016639 -0.000008472 0.000028300 35 8 0.000014660 0.000016617 0.000009444 36 1 -0.000011866 -0.000020809 -0.000016399 37 17 -0.000003689 -0.000019412 0.000006416 38 1 -0.000003319 0.000004738 -0.000004778 39 35 0.000001013 -0.000001223 -0.000007267 40 8 -0.000025536 -0.000038072 -0.000025602 41 6 0.000019895 -0.000029511 0.000029482 42 1 -0.000011508 0.000010455 0.000002001 43 1 0.000002775 -0.000003716 0.000026343 44 1 0.000002249 0.000006733 -0.000002036 45 1 0.000013535 0.000047823 -0.000029409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047823 RMS 0.000011307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 48 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00010 0.00035 0.00059 0.00134 Eigenvalues --- 0.00164 0.00241 0.00264 0.00292 0.00333 Eigenvalues --- 0.00379 0.00410 0.00491 0.00521 0.00606 Eigenvalues --- 0.00779 0.00852 0.00941 0.01101 0.01272 Eigenvalues --- 0.01369 0.01583 0.01763 0.01886 0.02172 Eigenvalues --- 0.02394 0.02547 0.02645 0.02886 0.03160 Eigenvalues --- 0.03210 0.03340 0.04048 0.04122 0.04250 Eigenvalues --- 0.04605 0.04918 0.04970 0.05038 0.05165 Eigenvalues --- 0.05380 0.05575 0.05665 0.05760 0.05927 Eigenvalues --- 0.06142 0.06155 0.06339 0.06430 0.06507 Eigenvalues --- 0.06846 0.07113 0.07404 0.07959 0.08259 Eigenvalues --- 0.09076 0.09302 0.09598 0.09897 0.10095 Eigenvalues --- 0.10528 0.10807 0.11246 0.11333 0.11792 Eigenvalues --- 0.12758 0.13057 0.13433 0.13451 0.14104 Eigenvalues --- 0.14855 0.14947 0.15839 0.16226 0.17504 Eigenvalues --- 0.18169 0.18545 0.19168 0.19275 0.19621 Eigenvalues --- 0.20964 0.23666 0.24148 0.25430 0.27691 Eigenvalues --- 0.29749 0.31012 0.32372 0.34584 0.35861 Eigenvalues --- 0.38181 0.40629 0.44459 0.49085 0.49858 Eigenvalues --- 0.51507 0.53049 0.57169 0.58531 0.61198 Eigenvalues --- 0.63572 0.65955 0.67489 0.68467 0.72857 Eigenvalues --- 0.73210 0.73542 0.75728 0.76745 0.78920 Eigenvalues --- 0.80995 0.81013 0.81990 0.83603 0.84036 Eigenvalues --- 0.84204 0.84889 0.85433 0.86239 0.87436 Eigenvalues --- 0.87835 0.89081 0.91095 0.92021 0.93016 Eigenvalues --- 0.95586 0.98911 1.18649 1.20381 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54331 0.45150 -0.26725 -0.21705 -0.21145 Z43 Z45 X4 Z23 Z3 1 -0.19628 -0.16299 -0.14782 -0.13763 0.13075 RFO step: Lambda0=7.678437122D-10 Lambda=-2.50840830D-07. Linear search not attempted -- option 19 set. TrRot= -0.000244 -0.000051 0.000312 -0.378571 -0.000065 0.378556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50661 0.00000 0.00000 -0.00029 -0.00051 -0.50712 Y1 2.47765 0.00001 0.00000 0.00001 -0.00003 2.47762 Z1 0.14491 0.00000 0.00000 0.00054 0.00076 0.14567 X2 -2.88102 0.00000 0.00000 -0.00053 -0.00066 -2.88169 Y2 3.24093 0.00000 0.00000 -0.00036 -0.00040 3.24052 Z2 -1.13170 0.00000 0.00000 0.00076 0.00082 -1.13089 X3 -2.64745 0.00000 0.00000 -0.00083 -0.00084 -2.64829 Y3 2.94514 0.00000 0.00000 -0.00072 -0.00081 2.94433 Z3 -3.16156 0.00000 0.00000 0.00076 0.00084 -3.16072 X4 -3.09601 0.00000 0.00000 -0.00074 -0.00085 -3.09687 Y4 5.27514 0.00000 0.00000 -0.00035 -0.00038 5.27477 Z4 -0.89171 0.00000 0.00000 0.00031 0.00031 -0.89141 X5 -5.26225 -0.00001 0.00000 -0.00023 -0.00044 -5.26269 Y5 1.88249 0.00000 0.00000 -0.00059 -0.00058 1.88192 Z5 -0.21417 0.00001 0.00000 0.00128 0.00123 -0.21294 X6 -5.24833 0.00000 0.00000 0.00063 0.00030 -5.24804 Y6 1.83220 0.00001 0.00000 -0.00163 -0.00156 1.83064 Z6 1.85324 -0.00001 0.00000 0.00122 0.00118 1.85441 X7 -5.14851 0.00001 0.00000 -0.00134 -0.00165 -5.15017 Y7 -2.67177 0.00001 0.00000 -0.00124 -0.00120 -2.67297 Z7 0.52536 0.00001 0.00000 -0.00134 -0.00128 0.52408 X8 -4.63616 -0.00001 0.00000 -0.00286 -0.00327 -4.63943 Y8 -1.99431 -0.00001 0.00000 -0.00253 -0.00246 -1.99677 Z8 2.41467 0.00001 0.00000 -0.00049 -0.00041 2.41426 X9 -3.02680 0.00000 0.00000 -0.00052 -0.00081 -3.02760 Y9 -4.43664 0.00000 0.00000 -0.00047 -0.00049 -4.43713 Z9 -0.39036 0.00000 0.00000 -0.00110 -0.00086 -0.39122 X10 -3.34217 0.00000 0.00000 0.00063 0.00046 -3.34171 Y10 -4.87319 -0.00001 0.00000 0.00031 0.00025 -4.87294 Z10 -2.38982 -0.00001 0.00000 -0.00147 -0.00124 -2.39106 X11 -0.42366 0.00000 0.00000 -0.00080 -0.00109 -0.42475 Y11 -3.24963 0.00000 0.00000 -0.00023 -0.00028 -3.24990 Z11 -0.09939 0.00000 0.00000 0.00057 0.00094 -0.09845 X12 1.81263 0.00000 0.00000 -0.00038 -0.00064 1.81199 Y12 -4.90423 0.00000 0.00000 -0.00010 -0.00019 -4.90442 Z12 -0.82711 0.00000 0.00000 0.00140 0.00194 -0.82517 X13 1.35530 0.00000 0.00000 0.00026 0.00008 1.35538 Y13 -6.02736 0.00000 0.00000 -0.00031 -0.00044 -6.02779 Z13 -2.49657 0.00000 0.00000 0.00135 0.00189 -2.49468 X14 3.81689 0.00000 0.00000 -0.00029 -0.00048 3.81641 Y14 -2.97085 0.00000 0.00000 -0.00004 -0.00018 -2.97103 Z14 -1.54801 0.00000 0.00000 0.00184 0.00245 -1.54556 X15 5.30998 0.00000 0.00000 0.00012 -0.00001 5.30997 Y15 -3.71579 0.00000 0.00000 -0.00004 -0.00023 -3.71602 Z15 -2.73264 0.00000 0.00000 0.00235 0.00307 -2.72956 X16 2.22184 0.00000 0.00000 -0.00007 -0.00016 2.22168 Y16 -1.01161 0.00000 0.00000 -0.00032 -0.00048 -1.01209 Z16 -2.92116 0.00000 0.00000 0.00120 0.00167 -2.91949 X17 1.98481 0.00000 0.00000 0.00016 0.00018 1.98499 Y17 -1.73989 0.00000 0.00000 -0.00083 -0.00102 -1.74092 Z17 -4.83972 0.00000 0.00000 0.00135 0.00182 -4.83790 X18 2.94657 0.00000 0.00000 -0.00016 -0.00019 2.94638 Y18 1.75303 0.00001 0.00000 -0.00036 -0.00052 1.75251 Z18 -3.09805 0.00001 0.00000 0.00063 0.00107 -3.09698 X19 2.02788 0.00000 0.00000 -0.00009 -0.00001 2.02787 Y19 2.54947 0.00000 0.00000 -0.00080 -0.00099 2.54848 Z19 -4.75793 0.00000 0.00000 0.00037 0.00075 -4.75719 X20 4.97505 0.00000 0.00000 -0.00015 -0.00017 4.97488 Y20 1.98892 0.00000 0.00000 -0.00030 -0.00050 1.98842 Z20 -3.33509 0.00000 0.00000 0.00078 0.00135 -3.33374 X21 2.07129 0.00000 0.00000 -0.00046 -0.00061 2.07068 Y21 3.27669 0.00001 0.00000 0.00011 0.00001 3.27670 Z21 -0.78034 0.00001 0.00000 0.00016 0.00051 -0.77982 X22 3.41519 -0.00001 0.00000 -0.00041 -0.00065 3.41454 Y22 3.09081 0.00000 0.00000 0.00074 0.00066 3.09147 Z22 0.75307 -0.00001 0.00000 0.00012 0.00056 0.75364 X23 -0.19555 0.00001 0.00000 -0.00016 -0.00032 -0.19587 Y23 -1.07037 0.00000 0.00000 0.00003 -0.00006 -1.07043 Z23 -1.70750 0.00000 0.00000 0.00098 0.00130 -1.70620 X24 -0.20763 0.00000 0.00000 -0.00181 -0.00220 -0.20983 Y24 -2.63553 0.00000 0.00000 -0.00046 -0.00047 -2.63600 Z24 1.86835 0.00000 0.00000 0.00073 0.00110 1.86944 X25 -0.55088 -0.00001 0.00000 -0.00025 -0.00058 -0.55146 Y25 1.19381 0.00000 0.00000 0.00046 0.00046 1.19427 Z25 1.71895 0.00000 0.00000 0.00092 0.00117 1.72011 X26 -5.29145 0.00000 0.00000 -0.00050 -0.00068 -5.29213 Y26 -0.61366 0.00001 0.00000 -0.00006 -0.00006 -0.61372 Z26 -1.17821 0.00002 0.00000 0.00000 0.00000 -1.17821 X27 -7.69736 -0.00001 0.00000 -0.00125 -0.00159 -7.69895 Y27 -3.98502 -0.00002 0.00000 -0.00180 -0.00172 -3.98674 Z27 0.66152 0.00002 0.00000 -0.00470 -0.00475 0.65677 X28 -7.69143 0.00000 0.00000 -0.00228 -0.00272 -7.69415 Y28 -5.50818 0.00001 0.00000 -0.00337 -0.00327 -5.51145 Z28 2.04685 -0.00001 0.00000 -0.00639 -0.00641 2.04045 X29 -9.13763 -0.00001 0.00000 -0.00205 -0.00240 -9.14003 Y29 -2.62656 0.00001 0.00000 -0.00263 -0.00252 -2.62908 Z29 1.22432 0.00001 0.00000 -0.00463 -0.00480 1.21952 X30 -8.21244 0.00002 0.00000 0.00094 0.00070 -8.21175 Y30 -4.75244 0.00000 0.00000 0.00027 0.00030 -4.75213 Z30 -1.18221 -0.00002 0.00000 -0.00633 -0.00640 -1.18861 X31 -7.61745 -0.00001 0.00000 -0.00056 -0.00070 -7.61815 Y31 3.25767 0.00001 0.00000 0.00001 0.00004 3.25771 Z31 -1.10380 -0.00002 0.00000 0.00305 0.00282 -1.10098 X32 -9.29769 0.00000 0.00000 -0.00030 -0.00048 -9.29817 Y32 2.25529 0.00000 0.00000 -0.00101 -0.00094 2.25435 Z32 -0.46773 0.00000 0.00000 0.00209 0.00179 -0.46595 X33 -7.67027 0.00000 0.00000 -0.00079 -0.00094 -7.67121 Y33 5.17466 0.00001 0.00000 -0.00083 -0.00079 5.17387 Z33 -0.35194 0.00000 0.00000 0.00518 0.00491 -0.34703 X34 -7.65354 0.00002 0.00000 -0.00064 -0.00064 -7.65418 Y34 3.35909 -0.00001 0.00000 0.00225 0.00223 3.36132 Z34 -3.16252 0.00003 0.00000 0.00326 0.00303 -3.15949 X35 -2.91735 0.00001 0.00000 -0.00095 -0.00136 -2.91871 Y35 -6.66556 0.00002 0.00000 -0.00119 -0.00117 -6.66673 Z35 1.07742 0.00001 0.00000 -0.00209 -0.00179 1.07563 X36 -4.27627 -0.00001 0.00000 0.00111 0.00072 -4.27556 Y36 -7.76190 -0.00002 0.00000 -0.00244 -0.00242 -7.76432 Z36 0.60712 -0.00002 0.00000 -0.00501 -0.00477 0.60235 X37 2.10478 0.00000 0.00000 -0.00096 -0.00101 2.10377 Y37 6.56488 -0.00002 0.00000 -0.00023 -0.00035 6.56453 Z37 -1.63370 0.00001 0.00000 -0.00081 -0.00053 -1.63424 X38 2.39007 0.00000 0.00000 -0.00076 -0.00114 2.38893 Y38 -6.17254 0.00000 0.00000 0.00006 0.00000 -6.17254 Z38 0.67479 0.00000 0.00000 0.00171 0.00231 0.67711 X39 5.56230 0.00000 0.00000 -0.00135 -0.00171 5.56059 Y39 -1.68540 0.00000 0.00000 0.00041 0.00031 -1.68509 Z39 1.46707 -0.00001 0.00000 0.00225 0.00294 1.47001 X40 -0.81742 -0.00003 0.00000 0.00039 0.00003 -0.81738 Y40 5.02548 -0.00004 0.00000 0.00068 0.00071 5.02619 Z40 3.12080 -0.00003 0.00000 0.00003 0.00017 3.12097 X41 0.32577 0.00002 0.00000 0.00750 0.00699 0.33276 Y41 4.21049 -0.00003 0.00000 0.00426 0.00433 4.21483 Z41 5.43117 0.00003 0.00000 -0.00207 -0.00184 5.42932 X42 2.34931 -0.00001 0.00000 0.00821 0.00771 2.35702 Y42 3.90151 0.00001 0.00000 0.01149 0.01153 3.91304 Z42 5.19563 0.00000 0.00000 -0.00575 -0.00539 5.19024 X43 0.00084 0.00000 0.00000 0.00509 0.00451 0.00536 Y43 5.61922 0.00000 0.00000 0.00270 0.00281 5.62203 Z43 6.89301 0.00003 0.00000 -0.00104 -0.00086 6.89214 X44 -0.59137 0.00000 0.00000 0.01459 0.01402 -0.57735 Y44 2.45273 0.00001 0.00000 0.00089 0.00099 2.45372 Z44 5.96729 0.00000 0.00000 -0.00097 -0.00076 5.96653 X45 -0.12380 0.00001 0.00000 -0.00387 -0.00418 -0.12798 Y45 6.63187 0.00005 0.00000 0.00184 0.00185 6.63371 Z45 2.62491 -0.00003 0.00000 -0.00274 -0.00259 2.62231 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014019 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-1.115277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268356 1.311100 0.077087 2 6 0 -1.524923 1.714811 -0.598439 3 1 0 -1.401414 1.558070 -1.672579 4 1 0 -1.638791 2.791286 -0.471712 5 6 0 -2.784894 0.995868 -0.112681 6 1 0 -2.777142 0.968732 0.981314 7 6 0 -2.725350 -1.414475 0.277333 8 1 0 -2.455081 -1.056643 1.277570 9 6 0 -1.602138 -2.348030 -0.207027 10 1 0 -1.768354 -2.578649 -1.265294 11 6 0 -0.224768 -1.719774 -0.052099 12 6 0 0.958861 -2.595308 -0.436664 13 1 0 0.717238 -3.189772 -1.320130 14 6 0 2.019559 -1.572204 -0.817875 15 1 0 2.809914 -1.966432 -1.444422 16 6 0 1.175663 -0.535574 -1.544925 17 1 0 1.050413 -0.921253 -2.560106 18 6 0 1.559156 0.927386 -1.638849 19 1 0 1.073104 1.348600 -2.517394 20 1 0 2.632592 1.052226 -1.764139 21 6 0 1.095756 1.733958 -0.412665 22 1 0 1.806895 1.635935 0.398807 23 8 0 -0.103650 -0.566448 -0.902882 24 1 0 -0.111039 -1.394910 0.989268 25 1 0 -0.291821 0.631983 0.910245 26 8 0 -2.800472 -0.324767 -0.623480 27 6 0 -4.074109 -2.109694 0.347545 28 1 0 -4.071569 -2.916534 1.079758 29 1 0 -4.836697 -1.391249 0.645341 30 1 0 -4.345470 -2.514721 -0.628985 31 6 0 -4.031349 1.723904 -0.582611 32 1 0 -4.920378 1.192952 -0.246569 33 1 0 -4.059428 2.737895 -0.183643 34 1 0 -4.050417 1.778735 -1.671929 35 8 0 -1.544514 -3.527882 0.569200 36 1 0 -2.262527 -4.108701 0.318751 37 17 0 1.113265 3.473799 -0.864801 38 1 0 1.264166 -3.266369 0.358309 39 35 0 2.942539 -0.891711 0.777895 40 8 0 -0.432541 2.659747 1.651547 41 6 0 0.176090 2.230391 2.873074 42 1 0 1.247281 2.070692 2.746555 43 1 0 0.002834 2.975052 3.647166 44 1 0 -0.305519 1.298451 3.157351 45 1 0 -0.067723 3.510411 1.387669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482659 0.000000 3 H 2.099082 1.092519 0.000000 4 H 2.090508 1.089873 1.737599 0.000000 5 C 2.543294 1.529826 2.159483 2.160088 0.000000 6 H 2.688651 2.149490 3.046816 2.593998 1.094359 7 C 3.675007 3.464165 3.793545 4.407959 2.442419 8 H 3.439351 3.473552 4.080480 4.304983 2.500876 9 C 3.904987 4.082382 4.176811 5.146258 3.548164 10 H 4.379740 4.351753 4.172886 5.429803 3.890892 11 C 3.033939 3.712851 3.841186 4.746072 3.732643 12 C 4.126745 4.977196 4.934464 5.980336 5.197808 13 H 4.814712 5.440869 5.211037 6.484114 5.589494 14 C 3.788001 4.839005 4.715102 5.704682 5.493182 15 H 4.746889 5.749613 5.496313 6.585820 6.469206 16 C 2.850670 3.640499 3.322795 4.487865 4.481366 17 H 3.698288 4.174844 3.598084 5.037475 4.937086 18 C 2.536035 3.348736 3.027190 3.881134 4.604851 19 H 2.921002 3.250575 2.623134 3.690601 4.559738 20 H 3.445668 4.368386 4.066628 4.789510 5.663889 21 C 1.509791 2.627325 2.802531 2.932436 3.961592 22 H 2.125015 3.478754 3.819679 3.737030 4.664314 23 O 2.124300 2.704967 2.605802 3.717115 3.202236 24 H 2.859950 3.766995 4.179783 4.689640 3.752281 25 H 1.075130 2.229168 2.959699 2.895984 2.719229 26 O 3.094909 2.405729 2.569639 3.329012 1.416063 27 C 5.124327 4.692555 4.967564 5.533675 3.393877 28 H 5.774311 5.545369 5.892976 6.395676 4.287696 29 H 5.338102 4.707701 5.086492 5.382194 3.237719 30 H 5.635450 5.083834 5.132659 5.958570 3.876365 31 C 3.842620 2.506493 2.851682 2.622201 1.518065 32 H 4.664763 3.453298 3.814435 3.657072 2.148735 33 H 4.059057 2.764502 3.267101 2.438302 2.159660 34 H 4.193056 2.744920 2.658177 2.877798 2.155384 35 O 5.028569 5.371183 5.559943 6.405020 4.740023 36 H 5.780083 5.941262 6.067883 6.973069 5.149332 37 Cl 2.733734 3.181984 3.262841 2.862544 4.679900 38 H 4.835383 5.788483 5.874099 6.768403 5.897744 39 Br 3.956432 5.352239 5.556634 6.009540 6.095864 40 O 2.079599 2.673694 3.633485 2.445520 3.378543 41 C 2.976605 3.900086 4.858343 3.846555 4.382488 42 H 3.162309 4.358985 5.177558 4.382455 5.058548 43 H 3.948132 4.684806 5.681499 4.437776 5.081835 44 H 3.080515 3.970676 4.959497 4.144426 4.114847 45 H 2.568044 3.048317 3.867232 2.538246 3.994620 6 7 8 9 10 6 H 0.000000 7 C 2.485548 0.000000 8 H 2.072110 1.096159 0.000000 9 C 3.713987 1.538744 2.144579 0.000000 10 H 4.318427 2.156580 3.042080 1.095784 0.000000 11 C 3.848457 2.540599 2.679936 1.521794 2.142934 12 C 5.354508 3.934154 4.118384 2.583137 2.850370 13 H 5.899194 4.189866 4.621892 2.706850 2.560204 14 C 5.718546 4.872219 4.967805 3.753896 3.944794 15 H 6.761255 5.823079 5.996426 4.598149 4.622493 16 C 4.926407 4.394428 4.628206 3.576472 3.594383 17 H 5.546519 4.748759 5.199478 3.822134 3.516952 18 C 5.066601 5.245290 5.343779 4.772028 4.848108 19 H 5.216287 5.465651 5.712708 5.114665 5.006488 20 H 6.067100 6.241776 6.291561 5.649715 5.727166 21 C 4.186656 4.998958 4.822115 4.897300 5.246778 22 H 4.668819 5.464522 5.117288 5.278306 5.771859 23 O 3.613105 2.997560 3.244054 2.429756 2.636576 24 H 3.563001 2.709586 2.385807 2.136103 3.038252 25 H 2.509038 3.242011 2.768768 3.441759 4.149853 26 O 2.061322 1.415829 2.066139 2.388102 2.560699 27 C 3.400073 1.519015 2.143621 2.544600 2.852660 28 H 4.096404 2.170800 2.472116 2.842024 3.304275 29 H 3.150263 2.143304 2.486718 3.479127 3.804625 30 H 4.145741 2.157949 3.055244 2.780594 2.655278 31 C 2.142238 3.506360 3.698154 4.756341 4.909090 32 H 2.480208 3.448376 3.668974 4.852920 5.019764 33 H 2.476150 4.385709 4.371224 5.648491 5.889366 34 H 3.052381 3.968880 4.391356 5.016990 4.935580 35 O 4.680679 2.438453 2.727259 1.413471 2.077623 36 H 5.146275 2.734003 3.204913 1.952566 2.257091 37 Cl 4.981844 6.319388 6.152053 6.457537 6.715374 38 H 5.886968 4.399126 4.422751 3.062458 3.507880 39 Br 6.018087 5.713914 5.423207 4.872887 5.404895 40 O 2.967473 4.872856 4.247597 5.468097 6.142731 41 C 3.727213 5.333036 4.502586 5.797504 6.635798 42 H 4.530604 5.833116 5.064151 6.030583 6.841444 43 H 4.342851 6.169823 5.283076 6.765053 7.623186 44 H 3.309498 4.637894 3.701441 5.128069 6.060659 45 H 3.737138 5.705289 5.154569 6.262492 6.856166 11 12 13 14 15 11 C 0.000000 12 C 1.521653 0.000000 13 H 2.157816 1.091917 0.000000 14 C 2.375961 1.522217 2.136546 0.000000 15 H 3.347939 2.199422 2.427200 1.082884 0.000000 16 C 2.364755 2.348989 2.702860 1.521632 2.174450 17 H 2.924691 2.705522 2.606669 2.097224 2.330878 18 C 3.564774 3.770275 4.214427 2.670939 3.158541 19 H 4.144523 4.460594 4.707112 3.509307 3.893227 20 H 4.333540 4.227064 4.675497 2.856371 3.040717 21 C 3.715111 4.331496 5.020944 3.456632 4.206630 22 H 3.948639 4.395519 5.237322 3.437687 4.169003 23 O 1.438284 2.337212 2.780248 2.350912 3.277511 24 H 1.096775 2.149167 3.039883 2.799401 3.844665 25 H 2.541921 3.713997 4.538566 3.631434 4.681557 26 O 2.984422 4.395776 4.589974 4.982629 5.903003 27 C 3.889624 5.116795 5.186975 6.227349 7.114874 28 H 4.184641 5.263835 5.363469 6.519975 7.391143 29 H 4.675921 6.017390 6.159866 7.012987 7.947868 30 H 4.236145 5.308428 5.154065 6.437205 7.222540 31 C 5.160467 6.601446 6.872934 6.894430 7.820753 32 H 5.529063 6.996606 7.221046 7.492342 8.436467 33 H 5.881559 7.327366 7.697102 7.478855 8.420696 34 H 5.431298 6.763948 6.894951 6.985900 7.819346 35 O 2.323145 2.854531 2.966380 4.295495 5.045181 36 H 3.161797 3.638454 3.522692 5.105095 5.781674 37 Cl 5.424391 6.086148 6.690840 5.126960 5.728062 38 H 2.185707 1.084212 1.766962 2.196411 2.707214 39 Br 3.377338 2.883118 3.825540 1.965055 2.472105 40 O 4.703805 5.823420 6.661060 5.479073 6.442055 41 C 4.931646 5.903767 6.874152 5.610812 6.571996 42 H 4.936296 5.655760 6.670183 5.154829 6.025319 43 H 5.981451 6.972845 7.949180 6.684407 7.630349 44 H 4.406447 5.447656 6.421683 5.426700 6.445285 45 H 5.427009 6.454600 7.269167 5.920653 6.804215 16 17 18 19 20 16 C 0.000000 17 H 1.093173 0.000000 18 C 1.515302 2.127204 0.000000 19 H 2.122811 2.270368 1.088811 0.000000 20 H 2.166058 2.651692 1.087909 1.757052 0.000000 21 C 2.537552 3.415215 1.539099 2.139836 2.157105 22 H 2.981945 3.983294 2.171511 3.020801 2.387640 23 O 1.431717 2.050400 2.353320 2.767455 3.293765 24 H 2.969208 3.764488 3.884535 4.607138 4.593173 25 H 3.089427 4.032055 3.164058 3.758360 3.985113 26 O 4.086949 4.351509 4.648142 4.625112 5.719737 27 C 5.798224 6.010620 6.700992 6.830920 7.709525 28 H 6.331775 6.592758 7.339729 7.589370 8.293647 29 H 6.455843 6.719661 7.176387 7.241230 8.219880 30 H 5.936234 5.948439 6.908874 6.917535 7.918651 31 C 5.757105 6.060664 5.744896 5.471717 6.801123 32 H 6.468017 6.743342 6.632747 6.411138 7.705204 33 H 6.322568 6.719182 6.079807 5.806842 7.079730 34 H 5.716997 5.839286 5.673905 5.210594 6.723014 35 O 4.563201 4.829153 5.861542 6.337119 6.623450 36 H 5.297327 5.424317 6.618129 6.996591 7.411868 37 Cl 4.067128 4.711102 2.698553 2.692424 2.996861 38 H 3.329771 3.749987 4.654378 5.440966 5.002763 39 Br 2.940098 3.837090 3.326186 4.401444 3.215104 40 O 4.797273 5.723699 4.218369 4.622352 4.862723 41 C 5.307394 6.341667 4.895728 5.535281 5.378311 42 H 5.021409 6.095173 4.542707 5.316100 4.827289 43 H 6.376350 7.403299 5.878523 6.464722 6.316258 44 H 5.260129 6.281318 5.159287 5.840022 5.737089 45 H 5.149380 6.039437 4.298671 4.606998 4.823719 21 22 23 24 25 21 C 0.000000 22 H 1.083427 0.000000 23 O 2.640218 3.192971 0.000000 24 H 3.634774 3.634988 2.065583 0.000000 25 H 2.211292 2.382036 2.181530 2.036473 0.000000 26 O 4.411733 5.110504 2.722008 3.313490 3.092089 27 C 6.486839 6.972701 4.439563 4.077823 4.705223 28 H 7.110250 7.466258 5.019776 4.243740 5.187215 29 H 6.788247 7.304925 5.047675 4.738158 4.981921 30 H 6.906881 7.492389 4.675877 4.669382 5.357523 31 C 5.129932 5.920813 4.557972 5.250394 4.171929 32 H 6.042693 6.772661 5.169826 5.599470 4.803795 33 H 5.257021 5.997275 5.204245 5.834858 4.452676 34 H 5.298193 6.214213 4.654920 5.716002 4.702096 35 O 5.968421 6.158408 3.607383 2.604012 4.357755 36 H 6.778620 7.040415 4.324429 3.527485 5.167942 37 Cl 1.797716 2.335717 4.219707 5.351712 3.633315 38 H 5.062215 4.932421 3.278886 2.406586 4.233541 39 Br 3.423766 2.796853 3.494291 3.101971 3.577742 40 O 2.730156 2.762721 4.128148 4.120949 2.163599 41 C 3.447944 3.022401 4.707272 4.095605 2.574208 42 H 3.180727 2.452367 4.700841 4.116247 2.794772 43 H 4.383723 3.949647 5.766845 5.116049 3.614904 44 H 3.859826 3.490810 4.472594 3.463034 2.343897 45 H 2.784003 2.829435 4.676397 4.921664 2.926346 26 27 28 29 30 26 O 0.000000 27 C 2.398125 0.000000 28 H 3.351711 1.089556 0.000000 29 H 2.625548 1.089213 1.760861 0.000000 30 H 2.680103 1.091465 1.776592 1.768446 0.000000 31 C 2.390351 3.945059 4.929376 3.443927 4.250502 32 H 2.634299 3.460724 4.400851 2.735069 3.771419 33 H 3.340408 4.876628 5.793867 4.282662 5.279217 34 H 2.662015 4.381634 5.442221 4.004594 4.428155 35 O 3.641410 2.908477 2.649608 3.925489 3.210529 36 H 3.936412 2.697904 2.296308 3.757333 2.788839 37 Cl 5.459366 7.717125 8.455778 7.832705 8.106527 38 H 5.112555 5.462160 5.395642 6.388974 5.745236 39 Br 5.938641 7.134565 7.306760 7.796385 7.597930 40 O 4.437360 6.140765 6.683141 6.067916 6.876552 41 C 5.254964 6.578664 6.910096 6.573210 7.431353 42 H 5.786162 7.179698 7.479358 7.308551 7.981175 43 H 6.081591 7.305039 7.609410 7.176113 8.205536 44 H 4.811893 5.806267 6.022095 5.837487 6.722934 45 H 5.120666 6.979868 7.578338 6.878984 7.659519 31 32 33 34 35 31 C 0.000000 32 H 1.088672 0.000000 33 H 1.090020 1.769758 0.000000 34 H 1.090863 1.769640 1.770612 0.000000 35 O 5.923874 5.860735 6.793492 6.281910 0.000000 36 H 6.161206 5.957456 7.096276 6.466935 0.956879 37 Cl 5.441399 6.479917 5.268992 5.494389 7.625201 38 H 7.336937 7.648529 8.042733 7.603928 2.828701 39 Br 7.571495 8.198829 7.945196 7.876188 5.208320 40 O 4.338051 5.088714 4.065505 4.991061 6.379241 41 C 5.468166 6.064852 5.247922 6.222893 6.436305 42 H 6.250404 6.911529 6.098556 6.904625 6.624125 43 H 5.977543 6.524957 5.588677 6.793584 7.359098 44 H 5.296239 5.735392 5.227435 6.129998 5.614903 45 H 4.773253 5.620463 4.358842 5.312409 7.237981 36 37 38 39 40 36 H 0.000000 37 Cl 8.383977 0.000000 38 H 3.626107 6.851907 0.000000 39 Br 6.136167 5.010227 2.938024 0.000000 40 O 7.137022 3.063365 6.298423 4.976675 0.000000 41 C 7.256411 4.049207 6.141850 4.668034 1.430702 42 H 7.509852 3.876670 5.847069 3.940222 2.089936 43 H 8.147991 4.673292 7.166790 5.641493 2.066752 44 H 6.412864 4.787776 5.579976 4.583504 2.033890 45 H 8.000663 2.543560 6.982711 5.367698 0.962472 41 42 43 44 45 41 C 0.000000 42 H 1.090396 0.000000 43 H 1.088005 1.782587 0.000000 44 H 1.086863 1.782217 1.773694 0.000000 45 H 1.975936 2.376678 2.323125 2.842725 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016009 1.311222 0.077345 2 6 0 -1.210888 1.929894 -0.545378 3 1 0 -1.156728 1.768041 -1.624483 4 1 0 -1.135925 3.008453 -0.407850 5 6 0 -2.554961 1.428133 -0.014274 6 1 0 -2.510232 1.386340 1.078371 7 6 0 -2.889592 -0.962321 0.358769 8 1 0 -2.524717 -0.667891 1.349598 9 6 0 -1.959959 -2.066077 -0.175309 10 1 0 -2.203030 -2.251987 -1.227495 11 6 0 -0.491209 -1.681575 -0.071439 12 6 0 0.511551 -2.739611 -0.507856 13 1 0 0.139270 -3.273559 -1.384548 14 6 0 1.714861 -1.905729 -0.924785 15 1 0 2.402592 -2.419930 -1.584529 16 6 0 1.031595 -0.732368 -1.611615 17 1 0 0.804255 -1.078558 -2.623294 18 6 0 1.653405 0.645824 -1.712006 19 1 0 1.212573 1.154107 -2.568057 20 1 0 2.726913 0.589062 -1.879053 21 6 0 1.380338 1.503632 -0.463637 22 1 0 2.095010 1.276678 0.318380 23 8 0 -0.209063 -0.554703 -0.919504 24 1 0 -0.284514 -1.393703 0.966502 25 1 0 -0.122359 0.635424 0.906737 26 8 0 -2.813386 0.135639 -0.531875 27 6 0 -4.332923 -1.420480 0.478326 28 1 0 -4.439138 -2.225280 1.205064 29 1 0 -4.950938 -0.587313 0.810404 30 1 0 -4.705961 -1.761537 -0.489051 31 6 0 -3.677133 2.362150 -0.430045 32 1 0 -4.629766 1.984867 -0.062142 33 1 0 -3.517886 3.361215 -0.024271 34 1 0 -3.728138 2.433091 -1.517404 35 8 0 -2.073409 -3.248357 0.591010 36 1 0 -2.888415 -3.696315 0.365811 37 17 0 1.674951 3.221040 -0.905787 38 1 0 0.728890 -3.462539 0.270381 39 35 0 2.799869 -1.411066 0.637107 40 8 0 0.110658 2.648338 1.665050 41 6 0 0.683900 2.107011 2.858896 42 1 0 1.706972 1.770218 2.689023 43 1 0 0.668863 2.860458 3.643655 44 1 0 0.062633 1.266349 3.156529 45 1 0 0.603922 3.428376 1.391952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780910 0.2288395 0.1553879 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4484623653 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4016801203 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000174 0.000570 Ang= 0.07 deg. 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= 23201883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2231 698. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2419 1236. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703755 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002474 0.000003101 -0.000003067 2 6 0.000000039 -0.000002325 0.000001091 3 1 -0.000002311 0.000000573 0.000006347 4 1 -0.000000296 0.000000933 0.000001981 5 6 0.000003859 0.000001251 0.000007882 6 1 -0.000003097 0.000004311 -0.000000387 7 6 -0.000001955 -0.000003217 -0.000006353 8 1 -0.000002409 -0.000003616 0.000010698 9 6 0.000006716 -0.000006248 -0.000001167 10 1 -0.000002659 0.000002924 -0.000000322 11 6 0.000005156 -0.000007454 -0.000001228 12 6 -0.000002963 -0.000005030 -0.000003035 13 1 0.000002748 0.000006204 0.000008430 14 6 -0.000000133 0.000002466 -0.000003592 15 1 0.000001261 0.000001397 -0.000000717 16 6 0.000000826 -0.000001456 -0.000003063 17 1 0.000000816 0.000001074 0.000001298 18 6 0.000000644 -0.000000575 0.000000126 19 1 0.000000138 0.000000738 -0.000000058 20 1 -0.000000413 0.000000741 -0.000000246 21 6 -0.000001347 -0.000001244 0.000003276 22 1 0.000001466 0.000003651 0.000001650 23 8 0.000000688 -0.000001162 -0.000000484 24 1 -0.000000191 -0.000001241 -0.000004454 25 1 -0.000003269 -0.000003371 0.000002341 26 8 0.000004386 -0.000007713 0.000008365 27 6 -0.000008118 -0.000031650 -0.000023888 28 1 0.000002953 0.000019384 -0.000019263 29 1 -0.000006322 0.000000375 -0.000000684 30 1 0.000008733 0.000009848 0.000030970 31 6 0.000001339 0.000001393 0.000004049 32 1 -0.000001219 -0.000000426 0.000000172 33 1 -0.000001193 0.000002769 -0.000002193 34 1 0.000004956 -0.000006276 -0.000007359 35 8 0.000024655 0.000030423 0.000020225 36 1 -0.000025930 -0.000014208 -0.000021870 37 17 -0.000001699 0.000004231 -0.000000628 38 1 -0.000004625 0.000008567 -0.000009199 39 35 0.000000925 -0.000000499 -0.000004709 40 8 0.000014849 0.000009428 -0.000012273 41 6 0.000009420 -0.000016382 -0.000002386 42 1 -0.000035731 0.000011468 0.000004051 43 1 0.000002656 -0.000007905 0.000004515 44 1 0.000015974 0.000014593 -0.000002079 45 1 -0.000006849 -0.000019846 0.000017239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035731 RMS 0.000009342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 49 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 0.00005 0.00031 0.00061 0.00125 Eigenvalues --- 0.00156 0.00231 0.00263 0.00292 0.00333 Eigenvalues --- 0.00368 0.00410 0.00480 0.00522 0.00604 Eigenvalues --- 0.00779 0.00848 0.00941 0.01096 0.01268 Eigenvalues --- 0.01367 0.01576 0.01763 0.01886 0.02170 Eigenvalues --- 0.02393 0.02549 0.02644 0.02883 0.03160 Eigenvalues --- 0.03210 0.03338 0.04047 0.04122 0.04250 Eigenvalues --- 0.04605 0.04917 0.04971 0.05037 0.05167 Eigenvalues --- 0.05380 0.05575 0.05665 0.05760 0.05927 Eigenvalues --- 0.06142 0.06155 0.06339 0.06430 0.06506 Eigenvalues --- 0.06846 0.07111 0.07404 0.07959 0.08259 Eigenvalues --- 0.09076 0.09300 0.09598 0.09897 0.10095 Eigenvalues --- 0.10529 0.10807 0.11247 0.11334 0.11792 Eigenvalues --- 0.12758 0.13058 0.13432 0.13451 0.14104 Eigenvalues --- 0.14855 0.14949 0.15839 0.16226 0.17504 Eigenvalues --- 0.18168 0.18544 0.19169 0.19276 0.19621 Eigenvalues --- 0.20964 0.23667 0.24148 0.25431 0.27691 Eigenvalues --- 0.29749 0.31011 0.32372 0.34584 0.35862 Eigenvalues --- 0.38182 0.40629 0.44459 0.49085 0.49858 Eigenvalues --- 0.51507 0.53049 0.57169 0.58531 0.61198 Eigenvalues --- 0.63570 0.65955 0.67489 0.68466 0.72857 Eigenvalues --- 0.73210 0.73542 0.75728 0.76745 0.78919 Eigenvalues --- 0.80995 0.81013 0.81990 0.83603 0.84036 Eigenvalues --- 0.84204 0.84889 0.85433 0.86239 0.87436 Eigenvalues --- 0.87836 0.89081 0.91095 0.92021 0.93016 Eigenvalues --- 0.95586 0.98911 1.18640 1.20378 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54328 0.45152 -0.26712 -0.21736 -0.21145 Z43 Z45 X4 Z23 Z3 1 -0.19589 -0.16284 -0.14763 -0.13775 0.13094 RFO step: Lambda0=1.816687634D-10 Lambda=-2.33746020D-07. Linear search not attempted -- option 19 set. TrRot= -0.000378 0.000043 0.000422 -0.558426 -0.000087 0.558428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50712 0.00000 0.00000 -0.00029 -0.00068 -0.50780 Y1 2.47762 0.00000 0.00000 0.00009 0.00014 2.47776 Z1 0.14567 0.00000 0.00000 0.00123 0.00150 0.14718 X2 -2.88169 0.00000 0.00000 -0.00083 -0.00113 -2.88281 Y2 3.24052 0.00000 0.00000 -0.00016 -0.00018 3.24035 Z2 -1.13089 0.00000 0.00000 0.00202 0.00208 -1.12881 X3 -2.64829 0.00000 0.00000 -0.00093 -0.00108 -2.64937 Y3 2.94433 0.00000 0.00000 0.00098 0.00087 2.94520 Z3 -3.16072 0.00001 0.00000 0.00184 0.00194 -3.15878 X4 -3.09687 0.00000 0.00000 -0.00155 -0.00188 -3.09874 Y4 5.27477 0.00000 0.00000 -0.00034 -0.00035 5.27442 Z4 -0.89141 0.00000 0.00000 0.00295 0.00290 -0.88850 X5 -5.26269 0.00000 0.00000 -0.00051 -0.00087 -5.26356 Y5 1.88192 0.00000 0.00000 -0.00117 -0.00115 1.88077 Z5 -0.21294 0.00001 0.00000 0.00135 0.00130 -0.21163 X6 -5.24804 0.00000 0.00000 -0.00029 -0.00081 -5.24885 Y6 1.83064 0.00000 0.00000 -0.00276 -0.00265 1.82799 Z6 1.85441 0.00000 0.00000 0.00136 0.00131 1.85572 X7 -5.15017 0.00000 0.00000 -0.00253 -0.00294 -5.15311 Y7 -2.67297 0.00000 0.00000 -0.00205 -0.00200 -2.67497 Z7 0.52408 -0.00001 0.00000 -0.00261 -0.00244 0.52164 X8 -4.63943 0.00000 0.00000 -0.00586 -0.00641 -4.64584 Y8 -1.99677 0.00000 0.00000 -0.00399 -0.00384 -2.00061 Z8 2.41426 0.00001 0.00000 -0.00094 -0.00077 2.41349 X9 -3.02760 0.00001 0.00000 -0.00071 -0.00105 -3.02866 Y9 -4.43713 -0.00001 0.00000 -0.00074 -0.00072 -4.43786 Z9 -0.39122 0.00000 0.00000 -0.00072 -0.00031 -0.39154 X10 -3.34171 0.00000 0.00000 0.00113 0.00094 -3.34076 Y10 -4.87294 0.00000 0.00000 -0.00098 -0.00105 -4.87399 Z10 -2.39106 0.00000 0.00000 -0.00093 -0.00053 -2.39159 X11 -0.42475 0.00001 0.00000 -0.00134 -0.00170 -0.42645 Y11 -3.24990 -0.00001 0.00000 0.00010 0.00013 -3.24977 Z11 -0.09845 0.00000 0.00000 0.00111 0.00165 -0.09680 X12 1.81199 0.00000 0.00000 -0.00071 -0.00101 1.81097 Y12 -4.90442 -0.00001 0.00000 0.00034 0.00034 -4.90408 Z12 -0.82517 0.00000 0.00000 0.00251 0.00329 -0.82189 X13 1.35538 0.00000 0.00000 0.00008 -0.00010 1.35528 Y13 -6.02779 0.00001 0.00000 -0.00012 -0.00019 -6.02799 Z13 -2.49468 0.00001 0.00000 0.00266 0.00346 -2.49122 X14 3.81641 0.00000 0.00000 -0.00069 -0.00095 3.81547 Y14 -2.97103 0.00000 0.00000 0.00036 0.00034 -2.97069 Z14 -1.54556 0.00000 0.00000 0.00273 0.00357 -1.54199 X15 5.30997 0.00000 0.00000 -0.00014 -0.00031 5.30966 Y15 -3.71602 0.00000 0.00000 0.00024 0.00017 -3.71585 Z15 -2.72956 0.00000 0.00000 0.00351 0.00449 -2.72507 X16 2.22168 0.00000 0.00000 -0.00047 -0.00063 2.22105 Y16 -1.01209 0.00000 0.00000 -0.00028 -0.00036 -1.01245 Z16 -2.91949 0.00000 0.00000 0.00164 0.00227 -2.91721 X17 1.98499 0.00000 0.00000 0.00004 0.00002 1.98502 Y17 -1.74092 0.00000 0.00000 -0.00103 -0.00120 -1.74212 Z17 -4.83790 0.00000 0.00000 0.00188 0.00253 -4.83537 X18 2.94638 0.00000 0.00000 -0.00071 -0.00087 2.94551 Y18 1.75251 0.00000 0.00000 -0.00032 -0.00041 1.75209 Z18 -3.09698 0.00000 0.00000 0.00068 0.00124 -3.09573 X19 2.02787 0.00000 0.00000 -0.00084 -0.00087 2.02700 Y19 2.54848 0.00000 0.00000 -0.00107 -0.00124 2.54724 Z19 -4.75719 0.00000 0.00000 0.00041 0.00086 -4.75632 X20 4.97488 0.00000 0.00000 -0.00076 -0.00089 4.97398 Y20 1.98842 0.00000 0.00000 -0.00019 -0.00029 1.98813 Z20 -3.33374 0.00000 0.00000 0.00054 0.00123 -3.33251 X21 2.07068 0.00000 0.00000 -0.00083 -0.00116 2.06952 Y21 3.27670 0.00000 0.00000 0.00056 0.00057 3.27727 Z21 -0.77982 0.00000 0.00000 0.00007 0.00049 -0.77933 X22 3.41454 0.00000 0.00000 -0.00031 -0.00075 3.41379 Y22 3.09147 0.00000 0.00000 0.00202 0.00210 3.09357 Z22 0.75364 0.00000 0.00000 -0.00018 0.00036 0.75399 X23 -0.19587 0.00000 0.00000 -0.00070 -0.00095 -0.19682 Y23 -1.07043 0.00000 0.00000 0.00006 0.00003 -1.07040 Z23 -1.70620 0.00000 0.00000 0.00114 0.00160 -1.70460 X24 -0.20983 0.00000 0.00000 -0.00272 -0.00323 -0.21306 Y24 -2.63600 0.00000 0.00000 0.00027 0.00040 -2.63560 Z24 1.86944 0.00000 0.00000 0.00117 0.00169 1.87114 X25 -0.55146 0.00000 0.00000 0.00025 -0.00025 -0.55172 Y25 1.19427 0.00000 0.00000 0.00008 0.00020 1.19448 Z25 1.72011 0.00000 0.00000 0.00131 0.00164 1.72175 X26 -5.29213 0.00000 0.00000 -0.00037 -0.00066 -5.29279 Y26 -0.61372 -0.00001 0.00000 -0.00038 -0.00041 -0.61413 Z26 -1.17821 0.00001 0.00000 -0.00070 -0.00064 -1.17885 X27 -7.69895 -0.00001 0.00000 -0.00233 -0.00275 -7.70170 Y27 -3.98674 -0.00003 0.00000 -0.00303 -0.00298 -3.98972 Z27 0.65677 -0.00002 0.00000 -0.00887 -0.00883 0.64793 X28 -7.69415 0.00000 0.00000 -0.00433 -0.00484 -7.69899 Y28 -5.51145 0.00002 0.00000 -0.00520 -0.00508 -5.51653 Z28 2.04045 -0.00002 0.00000 -0.01138 -0.01127 2.02917 X29 -9.14003 -0.00001 0.00000 -0.00375 -0.00421 -9.14424 Y29 -2.62908 0.00000 0.00000 -0.00440 -0.00432 -2.63340 Z29 1.21952 0.00000 0.00000 -0.00937 -0.00949 1.21002 X30 -8.21175 0.00001 0.00000 0.00120 0.00092 -8.21083 Y30 -4.75213 0.00001 0.00000 -0.00035 -0.00038 -4.75252 Z30 -1.18861 0.00003 0.00000 -0.01068 -0.01065 -1.19925 X31 -7.61815 0.00000 0.00000 -0.00076 -0.00107 -7.61921 Y31 3.25771 0.00000 0.00000 -0.00058 -0.00061 3.25710 Z31 -1.10098 0.00000 0.00000 0.00267 0.00238 -1.09859 X32 -9.29817 0.00000 0.00000 -0.00066 -0.00101 -9.29917 Y32 2.25435 0.00000 0.00000 -0.00071 -0.00070 2.25365 Z32 -0.46595 0.00000 0.00000 0.00281 0.00245 -0.46350 X33 -7.67121 0.00000 0.00000 -0.00039 -0.00076 -7.67196 Y33 5.17387 0.00000 0.00000 -0.00089 -0.00088 5.17299 Z33 -0.34703 0.00000 0.00000 0.00353 0.00316 -0.34388 X34 -7.65418 0.00000 0.00000 -0.00155 -0.00171 -7.65588 Y34 3.36132 -0.00001 0.00000 0.00031 0.00020 3.36152 Z34 -3.15949 -0.00001 0.00000 0.00261 0.00231 -3.15717 X35 -2.91871 0.00002 0.00000 -0.00125 -0.00169 -2.92040 Y35 -6.66673 0.00003 0.00000 -0.00051 -0.00042 -6.66716 Z35 1.07563 0.00002 0.00000 -0.00033 0.00018 1.07582 X36 -4.27556 -0.00003 0.00000 -0.00025 -0.00066 -4.27621 Y36 -7.76432 -0.00001 0.00000 -0.00113 -0.00107 -7.76539 Z36 0.60235 -0.00002 0.00000 -0.00204 -0.00158 0.60077 X37 2.10377 0.00000 0.00000 -0.00236 -0.00264 2.10113 Y37 6.56453 0.00000 0.00000 0.00017 0.00014 6.56467 Z37 -1.63424 0.00000 0.00000 -0.00181 -0.00153 -1.63577 X38 2.38893 0.00000 0.00000 -0.00117 -0.00158 2.38734 Y38 -6.17254 0.00001 0.00000 0.00080 0.00088 -6.17166 Z38 0.67711 -0.00001 0.00000 0.00302 0.00390 0.68100 X39 5.56059 0.00000 0.00000 -0.00209 -0.00257 5.55802 Y39 -1.68509 0.00000 0.00000 0.00140 0.00152 -1.68357 Z39 1.47001 0.00000 0.00000 0.00307 0.00398 1.47399 X40 -0.81738 0.00001 0.00000 0.00212 0.00150 -0.81588 Y40 5.02619 0.00001 0.00000 -0.00032 -0.00014 5.02606 Z40 3.12097 -0.00001 0.00000 0.00138 0.00151 3.12248 X41 0.33276 0.00001 0.00000 0.01343 0.01264 0.34540 Y41 4.21483 -0.00002 0.00000 0.00446 0.00475 4.21958 Z41 5.42932 0.00000 0.00000 -0.00271 -0.00245 5.42687 X42 2.35702 -0.00004 0.00000 0.01444 0.01367 2.37069 Y42 3.91304 0.00001 0.00000 0.01656 0.01685 3.92989 Z42 5.19024 0.00000 0.00000 -0.00854 -0.00813 5.18211 X43 0.00536 0.00000 0.00000 0.00936 0.00846 0.01382 Y43 5.62203 -0.00001 0.00000 0.00139 0.00175 5.62378 Z43 6.89214 0.00000 0.00000 -0.00069 -0.00052 6.89162 X44 -0.57735 0.00002 0.00000 0.02542 0.02460 -0.55275 Y44 2.45372 0.00001 0.00000 -0.00137 -0.00106 2.45266 Z44 5.96653 0.00000 0.00000 -0.00159 -0.00132 5.96521 X45 -0.12798 -0.00001 0.00000 -0.00550 -0.00608 -0.13406 Y45 6.63371 -0.00002 0.00000 0.00214 0.00231 6.63602 Z45 2.62231 0.00002 0.00000 -0.00092 -0.00082 2.62150 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.024597 0.001800 NO RMS Displacement 0.004121 0.001200 NO Predicted change in Energy=-9.619160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268716 1.311175 0.077883 2 6 0 -1.525519 1.714718 -0.597338 3 1 0 -1.401988 1.558532 -1.671554 4 1 0 -1.639783 2.791102 -0.470175 5 6 0 -2.785355 0.995262 -0.111992 6 1 0 -2.777570 0.967332 0.982007 7 6 0 -2.726908 -1.415532 0.276042 8 1 0 -2.458473 -1.058677 1.277164 9 6 0 -1.602695 -2.348412 -0.207192 10 1 0 -1.767856 -2.579205 -1.265575 11 6 0 -0.225670 -1.719703 -0.051226 12 6 0 0.958325 -2.595126 -0.434925 13 1 0 0.717186 -3.189873 -1.318298 14 6 0 2.019059 -1.572022 -0.815985 15 1 0 2.809749 -1.966342 -1.442046 16 6 0 1.175327 -0.535766 -1.543722 17 1 0 1.050426 -0.921890 -2.558769 18 6 0 1.558697 0.927166 -1.638191 19 1 0 1.072642 1.347943 -2.516938 20 1 0 2.632119 1.052074 -1.763487 21 6 0 1.095141 1.734257 -0.412405 22 1 0 1.806498 1.637048 0.398995 23 8 0 -0.104152 -0.566433 -0.902036 24 1 0 -0.112748 -1.394700 0.990164 25 1 0 -0.291956 0.632090 0.911111 26 8 0 -2.800822 -0.324981 -0.623818 27 6 0 -4.075562 -2.111269 0.342870 28 1 0 -4.074131 -2.919220 1.073792 29 1 0 -4.838926 -1.393538 0.640317 30 1 0 -4.344985 -2.514924 -0.634618 31 6 0 -4.031913 1.723582 -0.581351 32 1 0 -4.920911 1.192579 -0.245272 33 1 0 -4.059828 2.737427 -0.181973 34 1 0 -4.051319 1.778838 -1.670705 35 8 0 -1.545407 -3.528107 0.569297 36 1 0 -2.262874 -4.109268 0.317915 37 17 0 1.111870 3.473873 -0.865613 38 1 0 1.263328 -3.265903 0.360371 39 35 0 2.941177 -0.890907 0.780002 40 8 0 -0.431748 2.659675 1.652346 41 6 0 0.182779 2.232904 2.871776 42 1 0 1.254518 2.079607 2.742255 43 1 0 0.007312 2.975976 3.646891 44 1 0 -0.292503 1.297892 3.156654 45 1 0 -0.070942 3.511630 1.387238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482675 0.000000 3 H 2.099052 1.092517 0.000000 4 H 2.090545 1.089876 1.737552 0.000000 5 C 2.543487 1.529825 2.159446 2.160017 0.000000 6 H 2.688869 2.149546 3.046823 2.594134 1.094383 7 C 3.676535 3.464765 3.793890 4.408452 2.442522 8 H 3.442312 3.475037 4.081774 4.306303 2.501054 9 C 3.905553 4.082548 4.177182 5.146372 3.547943 10 H 4.380337 4.352361 4.173673 5.430402 3.891384 11 C 3.033932 3.712559 3.841355 4.745798 3.731852 12 C 4.126473 4.977009 4.934896 5.980206 5.197144 13 H 4.814640 5.441004 5.211817 6.484341 5.589125 14 C 3.787577 4.838854 4.715499 5.704697 5.492626 15 H 4.746498 5.749633 5.496921 6.586056 6.468796 16 C 2.850623 3.640727 3.323399 4.488363 4.481172 17 H 3.698466 4.175453 3.599164 5.038429 4.937146 18 C 2.536101 3.349030 3.027440 3.881854 4.604857 19 H 2.921248 3.251128 2.623513 3.691774 4.559856 20 H 3.445666 4.368633 4.066813 4.790200 5.663893 21 C 1.509797 2.627250 2.802141 2.932588 3.961643 22 H 2.125046 3.478657 3.819388 3.736864 4.664559 23 O 2.124319 2.704954 2.606149 3.717218 3.201860 24 H 2.859780 3.766241 4.179529 4.688856 3.750933 25 H 1.075158 2.229166 2.959835 2.895846 2.719499 26 O 3.095311 2.405717 2.569457 3.328903 1.416068 27 C 5.125956 4.693069 4.967227 5.534195 3.394418 28 H 5.776613 5.546304 5.893007 6.396692 4.288380 29 H 5.340283 4.708685 5.086453 5.383207 3.238748 30 H 5.635837 5.083370 5.131228 5.958109 3.876466 31 C 3.842698 2.506461 2.851717 2.621878 1.518109 32 H 4.664913 3.453298 3.814580 3.656728 2.148790 33 H 4.058848 2.764269 3.266918 2.437736 2.159703 34 H 4.193370 2.745158 2.658475 2.877752 2.155514 35 O 5.028924 5.371094 5.560205 6.404827 4.739461 36 H 5.780613 5.941397 6.068202 6.973123 5.149178 37 Cl 2.733764 3.181575 3.261527 2.862541 4.679724 38 H 4.834935 5.788045 5.874334 6.767952 5.896820 39 Br 3.955445 5.351422 5.556344 6.008771 6.094789 40 O 2.079415 2.674015 3.633482 2.445755 3.379738 41 C 2.976453 3.901481 4.858818 3.847331 4.386850 42 H 3.163796 4.360577 5.177862 4.382113 5.063902 43 H 3.947857 4.685490 5.681648 4.438168 5.084429 44 H 3.078891 3.973226 4.960895 4.147135 4.121886 45 H 2.568176 3.046839 3.865551 2.535824 3.993474 6 7 8 9 10 6 H 0.000000 7 C 2.485758 0.000000 8 H 2.072113 1.096197 0.000000 9 C 3.713311 1.538712 2.144547 0.000000 10 H 4.318457 2.156501 3.042118 1.095773 0.000000 11 C 3.847067 2.540830 2.680856 1.521775 2.142831 12 C 5.353103 3.934190 4.119032 2.582935 2.849964 13 H 5.898057 4.189510 4.622038 2.706375 2.559517 14 C 5.717407 4.872496 4.969214 3.753733 3.944271 15 H 6.760222 5.823211 5.997676 4.597880 4.621819 16 C 4.925851 4.394652 4.629831 3.576228 3.593791 17 H 5.546153 4.748483 5.200526 3.821509 3.515929 18 C 5.066583 5.245849 5.346076 4.771957 4.847622 19 H 5.216475 5.465722 5.714526 5.114234 5.005679 20 H 6.067096 6.242429 6.294041 5.649691 5.726594 21 C 4.186939 5.000319 4.825277 4.897818 5.246962 22 H 4.669273 5.466730 5.121337 5.279579 5.772659 23 O 3.612370 2.997947 3.245619 2.429791 2.636536 24 H 3.560974 2.710026 2.386987 2.136158 3.038222 25 H 2.509122 3.244235 2.772451 3.442677 4.150741 26 O 2.061380 1.415808 2.066216 2.388170 2.561327 27 C 3.401627 1.519008 2.143789 2.544381 2.851590 28 H 4.098144 2.170828 2.472515 2.841608 3.302598 29 H 3.152720 2.143315 2.486818 3.478972 3.803906 30 H 4.146851 2.157808 3.055240 2.780391 2.654022 31 C 2.142283 3.506023 3.697399 4.756283 4.910000 32 H 2.480093 3.447849 3.667365 4.852898 5.020869 33 H 2.476342 4.385604 4.370792 5.648353 5.890153 34 H 3.052517 3.968361 4.390738 5.017153 4.936686 35 O 4.679479 2.438220 2.726325 1.413470 2.077656 36 H 5.145658 2.733733 3.203830 1.952483 2.256896 37 Cl 4.982388 6.320275 6.154905 6.457660 6.715098 38 H 5.885199 4.399201 4.423139 3.062353 3.507610 39 Br 6.016471 5.714577 5.425084 4.872950 5.404602 40 O 2.969219 4.875375 4.251414 5.468997 6.143721 41 C 3.733171 5.339963 4.511486 5.801415 6.639205 42 H 4.537991 5.843796 5.077560 6.039060 6.848501 43 H 4.346473 6.174457 5.289057 6.767213 7.625193 44 H 3.318722 4.646173 3.711782 5.131042 6.063386 45 H 3.736777 5.706649 5.157531 6.263271 6.856763 11 12 13 14 15 11 C 0.000000 12 C 1.521654 0.000000 13 H 2.157741 1.091889 0.000000 14 C 2.376020 1.522204 2.136500 0.000000 15 H 3.347981 2.199417 2.427171 1.082881 0.000000 16 C 2.364750 2.348932 2.702775 1.521614 2.174446 17 H 2.924500 2.705350 2.606447 2.097193 2.330915 18 C 3.564876 3.770257 4.214319 2.670936 3.158480 19 H 4.144369 4.460452 4.706895 3.509293 3.893252 20 H 4.333767 4.227142 4.675390 2.856481 3.040676 21 C 3.715486 4.331603 5.021011 3.456586 4.206480 22 H 3.949707 4.396148 5.237830 3.437949 4.168976 23 O 1.438289 2.337230 2.780343 2.350880 3.277525 24 H 1.096756 2.149208 3.039809 2.799682 3.844920 25 H 2.541931 3.713479 4.538285 3.630669 4.680786 26 O 2.984044 4.395500 4.589803 4.982298 5.902717 27 C 3.889769 5.116551 5.185875 6.227209 7.114382 28 H 4.185111 5.263731 5.362095 6.520211 7.390887 29 H 4.676189 6.017314 6.159008 7.013175 7.947740 30 H 4.235738 5.307674 5.152528 6.436071 7.221017 31 C 5.159916 6.601148 6.873069 6.894224 7.820785 32 H 5.528502 6.996291 7.221178 7.492124 8.436477 33 H 5.880805 7.326797 7.697011 7.478381 8.420469 34 H 5.431215 6.764262 6.895718 6.986294 7.820032 35 O 2.323162 2.854398 2.965931 4.295427 5.044997 36 H 3.161722 3.638065 3.521824 5.104733 5.781099 37 Cl 5.424525 6.086198 6.690755 5.127037 5.728088 38 H 2.185695 1.084188 1.766913 2.196400 2.707209 39 Br 3.377390 2.883073 3.825473 1.965043 2.472111 40 O 4.703571 5.822536 6.660480 5.477807 6.440698 41 C 4.932938 5.903017 6.873778 5.607938 6.568386 42 H 4.942596 5.659976 6.674147 5.155579 6.024684 43 H 5.981618 6.971572 7.948252 6.681966 7.627413 44 H 4.404639 5.442388 6.417531 5.418633 6.436398 45 H 5.427704 6.455396 7.269884 5.921640 6.805248 16 17 18 19 20 16 C 0.000000 17 H 1.093167 0.000000 18 C 1.515278 2.127161 0.000000 19 H 2.122746 2.270327 1.088805 0.000000 20 H 2.166050 2.651558 1.087904 1.757041 0.000000 21 C 2.537580 3.415260 1.539101 2.139814 2.157103 22 H 2.982222 3.983488 2.171512 3.020726 2.387503 23 O 1.431702 2.050407 2.353260 2.767235 3.293758 24 H 2.969425 3.764499 3.884977 4.607277 4.593864 25 H 3.089176 4.031986 3.164005 3.758469 3.984980 26 O 4.086614 4.351143 4.647820 4.624533 5.719438 27 C 5.797696 6.009151 6.700864 6.829982 7.709505 28 H 6.331591 6.591351 7.340183 7.588893 8.294281 29 H 6.455776 6.718711 7.176827 7.240899 8.220450 30 H 5.934423 5.945635 6.907141 6.914879 7.916930 31 C 5.757271 6.061261 5.745095 5.472119 6.801301 32 H 6.468174 6.743895 6.632947 6.411496 7.705386 33 H 6.322579 6.719707 6.079921 5.807321 7.079813 34 H 5.717635 5.840411 5.674388 5.211215 6.723476 35 O 4.563041 4.828614 5.861564 6.336788 6.623568 36 H 5.296871 5.423343 6.617888 6.995943 7.411656 37 Cl 4.067070 4.710975 2.698563 2.692209 2.997072 38 H 3.329709 3.749814 4.654388 5.440849 5.002927 39 Br 2.940075 3.837094 3.326304 4.401554 3.215591 40 O 4.796706 5.723455 4.217949 4.622419 4.862054 41 C 5.305404 6.340060 4.892638 5.532924 5.373945 42 H 5.021558 6.095203 4.539709 5.312958 4.822377 43 H 6.374877 7.402139 5.876777 6.463606 6.313730 44 H 5.254556 6.276699 5.153146 5.835732 5.729015 45 H 5.150255 6.040244 4.299814 4.607810 4.825248 21 22 23 24 25 21 C 0.000000 22 H 1.083443 0.000000 23 O 2.640307 3.193524 0.000000 24 H 3.635460 3.636548 2.065556 0.000000 25 H 2.211449 2.382375 2.181565 2.036232 0.000000 26 O 4.411767 5.111077 2.721715 3.312851 3.092960 27 C 6.488042 6.975075 4.439415 4.078769 4.707929 28 H 7.112314 7.469721 5.019983 4.245434 5.190676 29 H 6.790028 7.307828 5.047874 4.739109 4.985121 30 H 6.906511 7.493195 4.674697 4.669759 5.359106 31 C 5.129849 5.920778 4.557885 5.249114 4.172060 32 H 6.042701 6.772789 5.169780 5.598102 4.804019 33 H 5.256725 5.996844 5.203975 5.833337 4.452431 34 H 5.298241 6.214321 4.655242 5.715235 4.702512 35 O 5.968979 6.159797 3.607429 2.604048 4.358350 36 H 6.779117 7.041770 4.324354 3.527583 5.168837 37 Cl 1.797759 2.335737 4.219492 5.352252 3.633621 38 H 5.062319 4.933098 3.278843 2.406580 4.232797 39 Br 3.423619 2.797002 3.494075 3.102327 3.576290 40 O 2.729649 2.761594 4.127948 4.120461 2.163348 41 C 3.444837 3.017641 4.707470 4.097232 2.575304 42 H 3.177507 2.447736 4.704080 4.124324 2.799996 43 H 4.382137 3.946977 5.766612 5.116192 3.614949 44 H 3.854108 3.482171 4.470363 3.460642 2.342169 45 H 2.785233 2.831160 4.676802 4.922549 2.926995 26 27 28 29 30 26 O 0.000000 27 C 2.397973 0.000000 28 H 3.351608 1.089511 0.000000 29 H 2.625589 1.089191 1.760829 0.000000 30 H 2.679628 1.091334 1.776368 1.768317 0.000000 31 C 2.390398 3.944893 4.929188 3.443861 4.250386 32 H 2.634590 3.460627 4.400439 2.734774 3.772116 33 H 3.340459 4.877045 5.794378 4.283460 5.279526 34 H 2.661911 4.380412 5.441005 4.003138 4.426749 35 O 3.641374 2.908673 2.649472 3.925391 3.211477 36 H 3.936633 2.697862 2.295259 3.757017 2.790061 37 Cl 5.458838 7.717752 8.457395 7.833995 8.105326 38 H 5.112237 5.462347 5.396075 6.389180 5.745185 39 Br 5.938142 7.135474 7.308550 7.797573 7.597811 40 O 4.438649 6.144430 6.687731 6.072558 6.878961 41 C 5.259642 6.587919 6.920868 6.583921 7.438906 42 H 5.792950 7.192374 7.494433 7.321949 7.991709 43 H 6.084479 7.312077 7.617896 7.184578 8.211199 44 H 4.818439 5.818187 6.035152 5.851983 6.733047 45 H 5.120173 6.981739 7.581530 6.881296 7.659941 31 32 33 34 35 31 C 0.000000 32 H 1.088683 0.000000 33 H 1.090029 1.769754 0.000000 34 H 1.090927 1.769675 1.770674 0.000000 35 O 5.923423 5.860241 6.792910 6.281789 0.000000 36 H 6.161195 5.957510 7.096208 6.467066 0.956922 37 Cl 5.440848 6.479473 5.268413 5.493618 7.625471 38 H 7.336306 7.647855 8.041772 7.603956 2.828674 39 Br 7.570523 8.197837 7.943819 7.875817 5.208517 40 O 4.338993 5.089785 4.066170 4.991977 6.379802 41 C 5.472397 6.070084 5.251632 6.226387 6.440286 42 H 6.254555 6.917229 6.101320 6.907719 6.633836 43 H 5.980122 6.528156 5.590950 6.795767 7.361087 44 H 5.304440 5.745116 5.235592 6.137051 5.617335 45 H 4.770927 5.618299 4.355803 5.310083 7.238852 36 37 38 39 40 36 H 0.000000 37 Cl 8.384132 0.000000 38 H 3.625903 6.852047 0.000000 39 Br 6.136246 5.010560 2.938005 0.000000 40 O 7.138090 3.063624 6.297218 4.974358 0.000000 41 C 7.261307 4.046145 6.140979 4.662883 1.430659 42 H 7.520083 3.870535 5.852173 3.939443 2.089945 43 H 8.150859 4.672327 7.165182 5.637322 2.066647 44 H 6.417023 4.783909 5.573871 4.571214 2.033908 45 H 8.001632 2.544761 6.983530 5.368792 0.962440 41 42 43 44 45 41 C 0.000000 42 H 1.090367 0.000000 43 H 1.088001 1.782516 0.000000 44 H 1.086874 1.782155 1.773749 0.000000 45 H 1.975695 2.375628 2.323592 2.842632 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013141 1.311197 0.077878 2 6 0 -1.207487 1.932287 -0.543500 3 1 0 -1.154409 1.771001 -1.622742 4 1 0 -1.130574 3.010644 -0.405449 5 6 0 -2.552140 1.432714 -0.011805 6 1 0 -2.506729 1.389904 1.080797 7 6 0 -2.892645 -0.957322 0.359274 8 1 0 -2.528311 -0.664430 1.350800 9 6 0 -1.964577 -2.062450 -0.174594 10 1 0 -2.207868 -2.248075 -1.226769 11 6 0 -0.495175 -1.680505 -0.070797 12 6 0 0.505460 -2.740519 -0.507294 13 1 0 0.131809 -3.273951 -1.383683 14 6 0 1.710199 -1.909083 -0.924933 15 1 0 2.396672 -2.424774 -1.584818 16 6 0 1.028881 -0.734614 -1.611766 17 1 0 0.800290 -1.080707 -2.623190 18 6 0 1.653310 0.642304 -1.713024 19 1 0 1.212760 1.151176 -2.568864 20 1 0 2.726563 0.583414 -1.880939 21 6 0 1.382934 1.501062 -0.464720 22 1 0 2.098111 1.273299 0.316622 23 8 0 -0.210996 -0.554235 -0.918991 24 1 0 -0.287827 -1.392915 0.967072 25 1 0 -0.119996 0.635509 0.907332 26 8 0 -2.813512 0.141201 -0.530387 27 6 0 -4.336942 -1.412998 0.476539 28 1 0 -4.445570 -2.218556 1.202010 29 1 0 -4.953868 -0.579163 0.808892 30 1 0 -4.709349 -1.752129 -0.491610 31 6 0 -3.672741 2.369390 -0.425987 32 1 0 -4.625836 1.993974 -0.057336 33 1 0 -3.510955 3.367896 -0.019816 34 1 0 -3.724730 2.441050 -1.513316 35 8 0 -2.080151 -3.244379 0.591945 36 1 0 -2.895819 -3.691044 0.366386 37 17 0 1.679893 3.217837 -0.907933 38 1 0 0.721690 -3.463666 0.271016 39 35 0 2.796741 -1.416100 0.636409 40 8 0 0.118666 2.647508 1.665602 41 6 0 0.697907 2.106415 2.856603 42 1 0 1.721664 1.773781 2.682888 43 1 0 0.682644 2.858592 3.642570 44 1 0 0.080867 1.262885 3.154955 45 1 0 0.609546 3.428534 1.391147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781015 0.2288540 0.1553809 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4818501739 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4350687850 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.39D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 -0.000321 0.001018 Ang= 0.12 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23201883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 2452 1017. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2418 1236. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703721 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000857 0.000003096 -0.000000321 2 6 0.000004004 -0.000000801 0.000001091 3 1 -0.000000349 0.000001575 0.000001784 4 1 -0.000000135 0.000000306 -0.000000171 5 6 -0.000010233 -0.000003708 0.000011157 6 1 -0.000005347 0.000002472 -0.000018550 7 6 0.000019331 0.000012640 0.000007401 8 1 -0.000004537 -0.000005276 -0.000011533 9 6 -0.000000611 0.000005824 0.000003067 10 1 0.000001222 -0.000007244 -0.000011019 11 6 0.000002949 0.000003491 -0.000003758 12 6 0.000002671 0.000003235 -0.000002317 13 1 0.000002437 -0.000004579 -0.000006154 14 6 0.000000735 0.000000418 0.000001609 15 1 0.000003335 0.000000219 -0.000002270 16 6 -0.000001405 0.000001003 0.000001498 17 1 -0.000000167 -0.000003073 -0.000004394 18 6 0.000000970 0.000004540 0.000003347 19 1 -0.000002899 0.000001823 -0.000003332 20 1 0.000000624 0.000001582 -0.000000245 21 6 0.000002482 0.000003431 0.000005599 22 1 -0.000008976 0.000006686 -0.000014360 23 8 0.000002543 0.000002951 0.000000200 24 1 -0.000001259 -0.000002247 0.000003132 25 1 -0.000007415 0.000004035 -0.000004548 26 8 -0.000003226 0.000014542 0.000008541 27 6 0.000006672 0.000003668 0.000035824 28 1 0.000002406 0.000005706 0.000013999 29 1 -0.000014290 0.000008020 0.000007438 30 1 -0.000007148 -0.000016032 -0.000049263 31 6 -0.000001966 0.000000638 -0.000015639 32 1 0.000006044 -0.000000847 -0.000002856 33 1 -0.000002217 -0.000002836 -0.000004804 34 1 0.000015982 -0.000009296 0.000035508 35 8 -0.000011991 -0.000015304 -0.000011025 36 1 0.000014552 -0.000000764 0.000001129 37 17 -0.000001708 -0.000006536 0.000007104 38 1 0.000001668 -0.000000449 0.000002492 39 35 0.000002984 0.000000050 0.000001385 40 8 -0.000009558 -0.000012636 -0.000007589 41 6 -0.000002143 -0.000033215 0.000020835 42 1 -0.000020795 0.000008514 -0.000003631 43 1 -0.000001324 -0.000012914 0.000016539 44 1 0.000019292 0.000030655 -0.000001156 45 1 0.000007653 0.000006635 -0.000011745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049263 RMS 0.000010342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 50 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00007 0.00030 0.00052 0.00113 Eigenvalues --- 0.00150 0.00222 0.00259 0.00291 0.00333 Eigenvalues --- 0.00360 0.00410 0.00474 0.00522 0.00602 Eigenvalues --- 0.00779 0.00844 0.00941 0.01091 0.01265 Eigenvalues --- 0.01368 0.01571 0.01763 0.01885 0.02168 Eigenvalues --- 0.02392 0.02549 0.02643 0.02879 0.03160 Eigenvalues --- 0.03210 0.03336 0.04047 0.04121 0.04249 Eigenvalues --- 0.04604 0.04917 0.04971 0.05037 0.05168 Eigenvalues --- 0.05379 0.05575 0.05665 0.05761 0.05926 Eigenvalues --- 0.06142 0.06155 0.06338 0.06430 0.06505 Eigenvalues --- 0.06846 0.07111 0.07404 0.07959 0.08260 Eigenvalues --- 0.09076 0.09298 0.09598 0.09896 0.10096 Eigenvalues --- 0.10529 0.10807 0.11247 0.11334 0.11792 Eigenvalues --- 0.12758 0.13058 0.13432 0.13450 0.14105 Eigenvalues --- 0.14854 0.14952 0.15839 0.16226 0.17503 Eigenvalues --- 0.18168 0.18544 0.19170 0.19276 0.19622 Eigenvalues --- 0.20964 0.23668 0.24148 0.25431 0.27691 Eigenvalues --- 0.29750 0.31011 0.32372 0.34584 0.35865 Eigenvalues --- 0.38182 0.40630 0.44459 0.49085 0.49858 Eigenvalues --- 0.51506 0.53049 0.57168 0.58531 0.61198 Eigenvalues --- 0.63567 0.65955 0.67489 0.68465 0.72857 Eigenvalues --- 0.73210 0.73542 0.75728 0.76745 0.78918 Eigenvalues --- 0.80995 0.81014 0.81990 0.83602 0.84037 Eigenvalues --- 0.84205 0.84889 0.85433 0.86240 0.87436 Eigenvalues --- 0.87837 0.89081 0.91095 0.92021 0.93015 Eigenvalues --- 0.95585 0.98911 1.18632 1.20377 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54321 0.45153 -0.26683 -0.21790 -0.21144 Z43 Z45 X4 Z23 Z3 1 -0.19533 -0.16236 -0.14746 -0.13797 0.13112 RFO step: Lambda0=4.833887804D-11 Lambda=-2.24228872D-07. Linear search not attempted -- option 19 set. TrRot= 0.000070 -0.000180 0.000018 -1.214103 0.000063 1.214076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50780 0.00000 0.00000 -0.00073 -0.00059 -0.50839 Y1 2.47776 0.00000 0.00000 -0.00043 -0.00060 2.47716 Z1 0.14718 0.00000 0.00000 0.00021 0.00038 0.14756 X2 -2.88281 0.00000 0.00000 -0.00008 0.00005 -2.88276 Y2 3.24035 0.00000 0.00000 0.00002 -0.00001 3.24033 Z2 -1.12881 0.00000 0.00000 -0.00065 -0.00038 -1.12918 X3 -2.64937 0.00000 0.00000 0.00052 0.00060 -2.64877 Y3 2.94520 0.00000 0.00000 -0.00034 -0.00026 2.94494 Z3 -3.15878 0.00000 0.00000 -0.00053 -0.00028 -3.15906 X4 -3.09874 0.00000 0.00000 0.00027 0.00046 -3.09828 Y4 5.27442 0.00000 0.00000 0.00011 0.00007 5.27448 Z4 -0.88850 0.00000 0.00000 -0.00111 -0.00071 -0.88921 X5 -5.26356 -0.00001 0.00000 -0.00061 -0.00049 -5.26405 Y5 1.88077 0.00000 0.00000 0.00057 0.00054 1.88131 Z5 -0.21163 0.00001 0.00000 -0.00121 -0.00097 -0.21260 X6 -5.24885 -0.00001 0.00000 -0.00189 -0.00173 -5.25058 Y6 1.82799 0.00000 0.00000 0.00181 0.00166 1.82965 Z6 1.85572 -0.00002 0.00000 -0.00125 -0.00101 1.85472 X7 -5.15311 0.00002 0.00000 0.00091 0.00092 -5.15219 Y7 -2.67497 0.00001 0.00000 0.00102 0.00095 -2.67402 Z7 0.52164 0.00001 0.00000 0.00132 0.00129 0.52294 X8 -4.64584 0.00000 0.00000 0.00228 0.00235 -4.64349 Y8 -2.00061 -0.00001 0.00000 0.00195 0.00175 -1.99886 Z8 2.41349 -0.00001 0.00000 0.00054 0.00054 2.41403 X9 -3.02866 0.00000 0.00000 0.00000 -0.00006 -3.02871 Y9 -4.43786 0.00001 0.00000 0.00024 0.00016 -4.43769 Z9 -0.39154 0.00000 0.00000 0.00053 0.00035 -0.39119 X10 -3.34076 0.00000 0.00000 -0.00086 -0.00098 -3.34174 Y10 -4.87399 -0.00001 0.00000 0.00028 0.00033 -4.87366 Z10 -2.39159 -0.00001 0.00000 0.00063 0.00043 -2.39116 X11 -0.42645 0.00000 0.00000 0.00039 0.00037 -0.42608 Y11 -3.24977 0.00000 0.00000 -0.00033 -0.00049 -3.25026 Z11 -0.09680 0.00000 0.00000 -0.00035 -0.00052 -0.09732 X12 1.81097 0.00000 0.00000 0.00005 -0.00003 1.81094 Y12 -4.90408 0.00000 0.00000 -0.00040 -0.00058 -4.90465 Z12 -0.82189 0.00000 0.00000 -0.00137 -0.00169 -0.82357 X13 1.35528 0.00000 0.00000 -0.00037 -0.00052 1.35476 Y13 -6.02799 0.00000 0.00000 -0.00007 -0.00014 -6.02813 Z13 -2.49122 -0.00001 0.00000 -0.00155 -0.00192 -2.49314 X14 3.81547 0.00000 0.00000 0.00005 0.00000 3.81547 Y14 -2.97069 0.00000 0.00000 -0.00037 -0.00056 -2.97125 Z14 -1.54199 0.00000 0.00000 -0.00140 -0.00164 -1.54363 X15 5.30966 0.00000 0.00000 -0.00039 -0.00049 5.30917 Y15 -3.71585 0.00000 0.00000 -0.00020 -0.00036 -3.71621 Z15 -2.72507 0.00000 0.00000 -0.00210 -0.00242 -2.72749 X16 2.22105 0.00000 0.00000 -0.00012 -0.00014 2.22090 Y16 -1.01245 0.00000 0.00000 0.00028 0.00021 -1.01224 Z16 -2.91721 0.00000 0.00000 -0.00038 -0.00048 -2.91769 X17 1.98502 0.00000 0.00000 -0.00046 -0.00055 1.98447 Y17 -1.74212 0.00000 0.00000 0.00106 0.00111 -1.74101 Z17 -4.83537 0.00000 0.00000 -0.00068 -0.00081 -4.83618 X18 2.94551 0.00000 0.00000 0.00000 0.00005 2.94556 Y18 1.75209 0.00000 0.00000 0.00038 0.00030 1.75239 Z18 -3.09573 0.00000 0.00000 0.00078 0.00083 -3.09490 X19 2.02700 0.00000 0.00000 0.00028 0.00031 2.02731 Y19 2.54724 0.00000 0.00000 0.00112 0.00117 2.54841 Z19 -4.75632 0.00000 0.00000 0.00094 0.00107 -4.75526 X20 4.97398 0.00000 0.00000 0.00006 0.00011 4.97409 Y20 1.98813 0.00000 0.00000 0.00041 0.00029 1.98842 Z20 -3.33251 0.00000 0.00000 0.00121 0.00124 -3.33127 X21 2.06952 0.00000 0.00000 -0.00028 -0.00014 2.06938 Y21 3.27727 0.00000 0.00000 -0.00058 -0.00077 3.27650 Z21 -0.77933 0.00001 0.00000 0.00132 0.00149 -0.77785 X22 3.41379 -0.00001 0.00000 -0.00077 -0.00060 3.41319 Y22 3.09357 0.00001 0.00000 -0.00158 -0.00190 3.09167 Z22 0.75399 -0.00001 0.00000 0.00157 0.00169 0.75568 X23 -0.19682 0.00000 0.00000 0.00003 0.00003 -0.19679 Y23 -1.07040 0.00000 0.00000 -0.00009 -0.00016 -1.07057 Z23 -1.70460 0.00000 0.00000 -0.00007 -0.00011 -1.70471 X24 -0.21306 0.00000 0.00000 0.00117 0.00121 -0.21185 Y24 -2.63560 0.00000 0.00000 -0.00072 -0.00101 -2.63661 Z24 1.87114 0.00000 0.00000 -0.00028 -0.00042 1.87072 X25 -0.55172 -0.00001 0.00000 -0.00166 -0.00152 -0.55324 Y25 1.19448 0.00000 0.00000 -0.00054 -0.00081 1.19367 Z25 1.72175 0.00000 0.00000 0.00003 0.00013 1.72188 X26 -5.29279 0.00000 0.00000 0.00001 0.00003 -5.29275 Y26 -0.61413 0.00001 0.00000 0.00008 0.00011 -0.61401 Z26 -1.17885 0.00001 0.00000 0.00024 0.00034 -1.17851 X27 -7.70170 0.00001 0.00000 0.00075 0.00072 -7.70097 Y27 -3.98972 0.00000 0.00000 0.00147 0.00146 -3.98826 Z27 0.64793 0.00004 0.00000 0.00386 0.00381 0.65174 X28 -7.69899 0.00000 0.00000 0.00145 0.00141 -7.69758 Y28 -5.51653 0.00001 0.00000 0.00247 0.00237 -5.51415 Z28 2.02917 0.00001 0.00000 0.00499 0.00485 2.03402 X29 -9.14424 -0.00001 0.00000 0.00114 0.00117 -9.14308 Y29 -2.63340 0.00001 0.00000 0.00207 0.00206 -2.63134 Z29 1.21002 0.00001 0.00000 0.00371 0.00378 1.21380 X30 -8.21083 -0.00001 0.00000 -0.00015 -0.00024 -8.21107 Y30 -4.75252 -0.00002 0.00000 0.00039 0.00051 -4.75201 Z30 -1.19925 -0.00005 0.00000 0.00427 0.00418 -1.19507 X31 -7.61921 0.00000 0.00000 -0.00002 0.00012 -7.61910 Y31 3.25710 0.00000 0.00000 -0.00010 0.00000 3.25710 Z31 -1.09859 -0.00002 0.00000 -0.00363 -0.00325 -1.10184 X32 -9.29917 0.00001 0.00000 -0.00041 -0.00029 -9.29947 Y32 2.25365 0.00000 0.00000 0.00002 0.00012 2.25377 Z32 -0.46350 0.00000 0.00000 -0.00453 -0.00417 -0.46767 X33 -7.67196 0.00000 0.00000 -0.00085 -0.00064 -7.67261 Y33 5.17299 0.00000 0.00000 0.00029 0.00034 5.17332 Z33 -0.34388 0.00000 0.00000 -0.00474 -0.00425 -0.34813 X34 -7.65588 0.00002 0.00000 0.00183 0.00192 -7.65396 Y34 3.36152 -0.00001 0.00000 -0.00123 -0.00102 3.36050 Z34 -3.15717 0.00004 0.00000 -0.00361 -0.00322 -3.16040 X35 -2.92040 -0.00001 0.00000 -0.00004 -0.00013 -2.92053 Y35 -6.66716 -0.00002 0.00000 0.00012 -0.00004 -6.66720 Z35 1.07582 -0.00001 0.00000 0.00041 0.00009 1.07591 X36 -4.27621 0.00001 0.00000 0.00140 0.00128 -4.27494 Y36 -7.76539 0.00000 0.00000 -0.00096 -0.00105 -7.76645 Z36 0.60077 0.00000 0.00000 -0.00116 -0.00151 0.59927 X37 2.10113 0.00000 0.00000 0.00061 0.00082 2.10195 Y37 6.56467 -0.00001 0.00000 -0.00026 -0.00040 6.56427 Z37 -1.63577 0.00001 0.00000 0.00288 0.00324 -1.63253 X38 2.38734 0.00000 0.00000 0.00037 0.00029 2.38764 Y38 -6.17166 0.00000 0.00000 -0.00074 -0.00103 -6.17269 Z38 0.68100 0.00000 0.00000 -0.00174 -0.00214 0.67886 X39 5.55802 0.00000 0.00000 0.00126 0.00132 5.55934 Y39 -1.68357 0.00000 0.00000 -0.00140 -0.00182 -1.68539 Z39 1.47399 0.00000 0.00000 -0.00162 -0.00183 1.47216 X40 -0.81588 -0.00001 0.00000 -0.00227 -0.00199 -0.81788 Y40 5.02606 -0.00001 0.00000 -0.00090 -0.00125 5.02481 Z40 3.12248 -0.00001 0.00000 0.00057 0.00090 3.12339 X41 0.34540 0.00000 0.00000 -0.00092 -0.00061 0.34479 Y41 4.21958 -0.00003 0.00000 0.00030 -0.00021 4.21937 Z41 5.42687 0.00002 0.00000 0.00047 0.00073 5.42760 X42 2.37069 -0.00002 0.00000 0.00008 0.00037 2.37106 Y42 3.92989 0.00001 0.00000 0.00609 0.00554 3.93542 Z42 5.18211 0.00000 0.00000 0.00094 0.00114 5.18325 X43 0.01382 0.00000 0.00000 -0.00554 -0.00517 0.00865 Y43 5.62378 -0.00001 0.00000 -0.00193 -0.00252 5.62126 Z43 6.89162 0.00002 0.00000 0.00165 0.00200 6.89362 X44 -0.55275 0.00002 0.00000 0.00371 0.00398 -0.54877 Y44 2.45266 0.00003 0.00000 -0.00265 -0.00317 2.44949 Z44 5.96521 0.00000 0.00000 -0.00131 -0.00113 5.96408 X45 -0.13406 0.00001 0.00000 -0.00331 -0.00300 -0.13706 Y45 6.63602 0.00001 0.00000 -0.00058 -0.00091 6.63511 Z45 2.62150 -0.00001 0.00000 -0.00010 0.00032 2.62182 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005536 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-1.198499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269026 1.310856 0.078085 2 6 0 -1.525490 1.714711 -0.597539 3 1 0 -1.401670 1.558395 -1.671701 4 1 0 -1.639540 2.791137 -0.470552 5 6 0 -2.785615 0.995549 -0.112503 6 1 0 -2.778486 0.968210 0.981474 7 6 0 -2.726422 -1.415028 0.276726 8 1 0 -2.457231 -1.057749 1.277451 9 6 0 -1.602725 -2.348326 -0.207007 10 1 0 -1.768373 -2.579030 -1.265345 11 6 0 -0.225472 -1.719964 -0.051501 12 6 0 0.958310 -2.595432 -0.435817 13 1 0 0.716910 -3.189948 -1.319312 14 6 0 2.019059 -1.572317 -0.816853 15 1 0 2.809492 -1.966535 -1.443326 16 6 0 1.175251 -0.535653 -1.543973 17 1 0 1.050137 -0.921303 -2.559198 18 6 0 1.558725 0.927326 -1.637750 19 1 0 1.072806 1.348562 -2.516373 20 1 0 2.632177 1.052228 -1.762831 21 6 0 1.095069 1.733851 -0.411618 22 1 0 1.806183 1.636043 0.399890 23 8 0 -0.104135 -0.566520 -0.902096 24 1 0 -0.112106 -1.395232 0.989943 25 1 0 -0.292762 0.631663 0.911182 26 8 0 -2.800804 -0.324922 -0.623638 27 6 0 -4.075180 -2.110495 0.344887 28 1 0 -4.073384 -2.917964 1.076357 29 1 0 -4.838308 -1.392446 0.642315 30 1 0 -4.345111 -2.514656 -0.632404 31 6 0 -4.031852 1.723581 -0.583071 32 1 0 -4.921066 1.192641 -0.247482 33 1 0 -4.060168 2.737606 -0.184222 34 1 0 -4.050301 1.778301 -1.672410 35 8 0 -1.545477 -3.528128 0.569347 36 1 0 -2.262199 -4.109826 0.317118 37 17 0 1.112305 3.473662 -0.863898 38 1 0 1.263482 -3.266446 0.359239 39 35 0 2.941874 -0.891872 0.779035 40 8 0 -0.432802 2.659015 1.652825 41 6 0 0.182455 2.232795 2.872163 42 1 0 1.254712 2.082536 2.742858 43 1 0 0.004578 2.974643 3.647948 44 1 0 -0.290398 1.296216 3.156054 45 1 0 -0.072529 3.511150 1.387405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482656 0.000000 3 H 2.099026 1.092516 0.000000 4 H 2.090584 1.089874 1.737525 0.000000 5 C 2.543416 1.529826 2.159444 2.160052 0.000000 6 H 2.689034 2.149545 3.046847 2.593962 1.094342 7 C 3.675419 3.464368 3.793756 4.408124 2.442516 8 H 3.440496 3.474228 4.081166 4.305584 2.501168 9 C 3.905080 4.082493 4.177107 5.146347 3.548191 10 H 4.379961 4.352145 4.173473 5.430192 3.891200 11 C 3.033902 3.712842 3.841371 4.746075 3.732568 12 C 4.126686 4.977223 4.934692 5.980397 5.197753 13 H 4.814772 5.441048 5.211461 6.484337 5.589495 14 C 3.787999 4.839058 4.715242 5.704823 5.493172 15 H 4.746920 5.749695 5.496469 6.586016 6.469176 16 C 2.850720 3.640588 3.322931 4.488075 4.481310 17 H 3.698377 4.174989 3.598321 5.037759 4.936966 18 C 2.536111 3.348791 3.027101 3.881371 4.604815 19 H 2.921155 3.250713 2.623077 3.690965 4.559673 20 H 3.445699 4.368408 4.066501 4.789714 5.663856 21 C 1.509798 2.627216 2.802196 2.932476 3.961600 22 H 2.125040 3.478664 3.819403 3.736967 4.664482 23 O 2.124261 2.704999 2.605984 3.717197 3.202163 24 H 2.859899 3.766895 4.179861 4.689540 3.752182 25 H 1.075136 2.229091 2.959694 2.895916 2.719312 26 O 3.094848 2.405662 2.569610 3.328932 1.416027 27 C 5.124806 4.692684 4.967397 5.533830 3.394067 28 H 5.775172 5.545752 5.893019 6.396120 4.288044 29 H 5.338964 4.708123 5.086513 5.382653 3.238181 30 H 5.635052 5.083210 5.131640 5.957999 3.876063 31 C 3.842698 2.506419 2.851360 2.622115 1.518081 32 H 4.664916 3.453263 3.814226 3.656960 2.148770 33 H 4.059209 2.764369 3.266610 2.438091 2.159720 34 H 4.192944 2.744824 2.657744 2.877858 2.155328 35 O 5.028562 5.371162 5.560188 6.404947 4.739885 36 H 5.780456 5.941765 6.068331 6.973623 5.150087 37 Cl 2.733703 3.181638 3.262033 2.862379 4.679681 38 H 4.835218 5.788413 5.874253 6.768339 5.897655 39 Br 3.956416 5.352250 5.556644 6.009607 6.096009 40 O 2.079461 2.673913 3.633530 2.445895 3.379235 41 C 2.976689 3.901835 4.859112 3.847747 4.387306 42 H 3.165167 4.361544 5.178747 4.382330 5.065459 43 H 3.948033 4.685370 5.681721 4.438338 5.083599 44 H 3.078077 3.973669 4.960935 4.148161 4.123102 45 H 2.567922 3.046029 3.864971 2.534946 3.992344 6 7 8 9 10 6 H 0.000000 7 C 2.485801 0.000000 8 H 2.072515 1.096158 0.000000 9 C 3.714070 1.538746 2.144618 0.000000 10 H 4.318731 2.156558 3.042143 1.095784 0.000000 11 C 3.848532 2.540762 2.680558 1.521791 2.142885 12 C 5.354614 3.934249 4.118940 2.583082 2.850120 13 H 5.899296 4.189775 4.622188 2.706706 2.559837 14 C 5.718802 4.872396 4.968708 3.753854 3.944522 15 H 6.761499 5.823150 5.997239 4.598032 4.622085 16 C 4.926614 4.394462 4.629032 3.576368 3.594154 17 H 5.546618 4.748540 5.200012 3.821894 3.516548 18 C 5.066893 5.245411 5.344794 4.771969 4.847968 19 H 5.216517 5.465617 5.713544 5.114549 5.006330 20 H 6.067417 6.241934 6.292646 5.649669 5.726986 21 C 4.187044 4.999305 4.823362 4.897359 5.246817 22 H 4.669414 5.465228 5.118918 5.278653 5.772114 23 O 3.613224 2.997662 3.244810 2.429764 2.636633 24 H 3.563076 2.709930 2.386664 2.136124 3.038244 25 H 2.509387 3.242558 2.770052 3.441902 4.150090 26 O 2.061329 1.415811 2.066209 2.388125 2.560997 27 C 3.400748 1.519035 2.143761 2.544442 2.851971 28 H 4.097330 2.170836 2.472405 2.841772 3.303260 29 H 3.151285 2.143415 2.486956 3.479088 3.804162 30 H 4.145996 2.157743 3.055195 2.780164 2.654118 31 C 2.142269 3.506318 3.698212 4.756313 4.909307 32 H 2.480192 3.448361 3.668809 4.852986 5.020062 33 H 2.476351 4.385854 4.371569 5.648562 5.889632 34 H 3.052354 3.968518 4.391211 5.016681 4.935507 35 O 4.680515 2.438329 2.726807 1.413483 2.077635 36 H 5.147269 2.734789 3.205534 1.952561 2.256412 37 Cl 4.982061 6.319505 6.153100 6.457433 6.715246 38 H 5.887020 4.399306 4.423252 3.062470 3.507701 39 Br 6.018588 5.714507 5.424599 4.873081 5.404852 40 O 2.968461 4.873620 4.248947 5.468196 6.143011 41 C 3.733771 5.338958 4.509848 5.801278 6.639154 42 H 4.539920 5.845014 5.078123 6.041456 6.850908 43 H 4.345261 6.171929 5.285824 6.765951 7.624112 44 H 3.320687 4.644952 3.710184 5.129821 6.062236 45 H 3.735442 5.704734 5.154972 6.262357 6.855893 11 12 13 14 15 11 C 0.000000 12 C 1.521670 0.000000 13 H 2.157842 1.091920 0.000000 14 C 2.376022 1.522216 2.136537 0.000000 15 H 3.347981 2.199423 2.427142 1.082894 0.000000 16 C 2.364760 2.348992 2.702930 1.521640 2.174464 17 H 2.924650 2.705529 2.606743 2.097235 2.330881 18 C 3.564785 3.770274 4.214499 2.670954 3.158583 19 H 4.144511 4.460595 4.707196 3.509316 3.893247 20 H 4.333574 4.227082 4.675577 2.856401 3.040798 21 C 3.715152 4.331509 5.021027 3.456692 4.206723 22 H 3.948944 4.395756 5.237591 3.437929 4.169249 23 O 1.438287 2.337239 2.780389 2.350925 3.277528 24 H 1.096772 2.149199 3.039890 2.799595 3.844855 25 H 2.541936 3.713990 4.538640 3.631549 4.681700 26 O 2.984262 4.395615 4.589842 4.982410 5.902728 27 C 3.889716 5.116706 5.186416 6.227281 7.114572 28 H 4.184937 5.263899 5.362847 6.520189 7.391075 29 H 4.676206 6.017501 6.159500 7.013202 7.947850 30 H 4.235612 5.307678 5.152856 6.436201 7.221245 31 C 5.160339 6.601308 6.872813 6.894282 7.820548 32 H 5.529040 6.996572 7.220989 7.492297 8.436347 33 H 5.881534 7.327326 7.697064 7.478814 8.420600 34 H 5.430886 6.763496 6.894525 6.985396 7.818761 35 O 2.323214 2.854684 2.966445 4.295656 5.045312 36 H 3.161578 3.637578 3.521246 5.104313 5.780563 37 Cl 5.424333 6.086120 6.690847 5.127018 5.728168 38 H 2.185704 1.084207 1.766955 2.196398 2.707241 39 Br 3.377515 2.883142 3.825530 1.965057 2.472107 40 O 4.703528 5.822957 6.660767 5.478604 6.441609 41 C 4.933409 5.903935 6.874610 5.608996 6.569562 42 H 4.945543 5.663498 6.677541 5.158849 6.027972 43 H 5.981486 6.972264 7.948791 6.683369 7.629144 44 H 4.403404 5.441114 6.416326 5.417200 6.434994 45 H 5.427560 6.455781 7.270093 5.922426 6.806182 16 17 18 19 20 16 C 0.000000 17 H 1.093188 0.000000 18 C 1.515307 2.127242 0.000000 19 H 2.122810 2.270382 1.088822 0.000000 20 H 2.166080 2.651768 1.087909 1.757065 0.000000 21 C 2.537579 3.415254 1.539109 2.139844 2.157101 22 H 2.982104 3.983444 2.171519 3.020774 2.387566 23 O 1.431708 2.050415 2.353267 2.767421 3.293724 24 H 2.969326 3.764547 3.884678 4.607241 4.593356 25 H 3.089576 4.032198 3.164250 3.758570 3.985284 26 O 4.086617 4.351070 4.647800 4.624700 5.719405 27 C 5.797840 6.009723 6.700754 6.830347 7.709341 28 H 6.331643 6.591994 7.339842 7.589086 8.293851 29 H 6.455760 6.719036 7.176495 7.240974 8.220055 30 H 5.934797 5.946429 6.907478 6.915752 7.917265 31 C 5.756856 6.060289 5.744643 5.471364 6.800870 32 H 6.467841 6.743001 6.632565 6.410825 7.705029 33 H 6.322401 6.718880 6.079623 5.806530 7.079547 34 H 5.716404 5.838555 5.673318 5.209911 6.722416 35 O 4.563265 4.829135 5.861606 6.337127 6.623557 36 H 5.296644 5.423232 6.617694 6.996065 7.411337 37 Cl 4.067071 4.711010 2.698511 2.692263 2.996903 38 H 3.329750 3.749999 4.654338 5.440938 5.002745 39 Br 2.940105 3.837099 3.326174 4.401439 3.215046 40 O 4.797005 5.723541 4.218152 4.622375 4.862362 41 C 5.305866 6.340417 4.892616 5.532713 5.373831 42 H 5.023759 6.097269 4.540557 5.313315 4.822881 43 H 6.375633 7.402719 5.877540 6.464062 6.314783 44 H 5.253011 6.275231 5.151300 5.834165 5.726815 45 H 5.150394 6.040091 4.299849 4.607392 4.825528 21 22 23 24 25 21 C 0.000000 22 H 1.083418 0.000000 23 O 2.640145 3.193081 0.000000 24 H 3.634942 3.635467 2.065585 0.000000 25 H 2.211491 2.382387 2.181559 2.036454 0.000000 26 O 4.411499 5.110511 2.721752 3.313353 3.092087 27 C 6.487124 6.973522 4.439372 4.078438 4.706039 28 H 7.111003 7.467656 5.019811 4.244751 5.188471 29 H 6.788923 7.306146 5.047747 4.738971 4.983101 30 H 6.906093 7.492153 4.674810 4.669417 5.357566 31 C 5.129797 5.920855 4.557773 5.250312 4.172034 32 H 6.042659 6.772855 5.169718 5.599500 4.803997 33 H 5.256967 5.997391 5.204112 5.834913 4.452892 34 H 5.297774 6.213942 4.654438 5.715664 4.702002 35 O 5.968517 6.158815 3.607455 2.603978 4.357753 36 H 6.778707 7.040852 4.324204 3.527693 5.168492 37 Cl 1.797720 2.335695 4.219508 5.351825 3.633466 38 H 5.062169 4.932603 3.278864 2.406548 4.233414 39 Br 3.423852 2.797123 3.494314 3.102362 3.577918 40 O 2.729880 2.762132 4.127920 4.120580 2.163285 41 C 3.444566 3.017406 4.707795 4.097816 2.575831 42 H 3.177702 2.448055 4.706342 4.127441 2.802632 43 H 4.382786 3.948102 5.766676 5.116093 3.614948 44 H 3.852185 3.479593 4.469123 3.459439 2.341172 45 H 2.785420 2.832097 4.676560 4.922614 2.926899 26 27 28 29 30 26 O 0.000000 27 C 2.397988 0.000000 28 H 3.351613 1.089522 0.000000 29 H 2.625580 1.089229 1.760882 0.000000 30 H 2.679533 1.091470 1.776614 1.768476 0.000000 31 C 2.390290 3.945012 4.929439 3.444063 4.250084 32 H 2.634388 3.460799 4.400931 2.735190 3.771464 33 H 3.340383 4.876911 5.794368 4.283222 5.279045 34 H 2.661712 4.380963 5.441613 4.004066 4.426963 35 O 3.641372 2.908516 2.649467 3.925455 3.210808 36 H 3.937083 2.699074 2.297253 3.758490 2.790105 37 Cl 5.458881 7.717122 8.456290 7.833101 8.105364 38 H 5.112440 5.462394 5.396095 6.389355 5.744987 39 Br 5.938626 7.135305 7.308030 7.797468 7.597746 40 O 4.437747 6.142137 6.684972 6.069922 6.877159 41 C 5.259503 6.586254 6.918627 6.581995 7.437684 42 H 5.794511 7.193019 7.494720 7.322068 7.992784 43 H 6.083070 7.308437 7.613518 7.180448 8.208143 44 H 4.818329 5.816606 6.032862 5.850750 6.731705 45 H 5.118909 6.979324 7.578727 6.878450 7.657998 31 32 33 34 35 31 C 0.000000 32 H 1.088677 0.000000 33 H 1.090013 1.769763 0.000000 34 H 1.090868 1.769646 1.770612 0.000000 35 O 5.923730 5.860672 6.793450 6.281545 0.000000 36 H 6.162033 5.958566 7.097278 6.467269 0.956913 37 Cl 5.440955 6.479551 5.268606 5.493673 7.625159 38 H 7.336817 7.648543 8.042714 7.603510 2.828935 39 Br 7.571577 8.199071 7.945412 7.875908 5.208660 40 O 4.339058 5.089786 4.066780 4.991907 6.379084 41 C 5.473420 6.071246 5.253206 6.227032 6.440260 42 H 6.256070 6.919124 6.102857 6.908713 6.636623 43 H 5.979920 6.527776 5.591410 6.795549 7.359788 44 H 5.306804 5.747857 5.238913 6.138675 5.616099 45 H 4.770159 5.617530 4.355416 5.309228 7.238110 36 37 38 39 40 36 H 0.000000 37 Cl 8.383994 0.000000 38 H 3.625395 6.851859 0.000000 39 Br 6.136039 5.010433 2.937998 0.000000 40 O 7.137788 3.063478 6.297765 4.976018 0.000000 41 C 7.261779 4.045062 6.142073 4.664668 1.430731 42 H 7.523179 3.868359 5.856051 3.943377 2.090025 43 H 8.149994 4.672562 7.166006 5.639886 2.066746 44 H 6.416607 4.782139 5.572666 4.570069 2.034010 45 H 8.001216 2.544328 6.984116 5.370600 0.962486 41 42 43 44 45 41 C 0.000000 42 H 1.090428 0.000000 43 H 1.088035 1.782660 0.000000 44 H 1.086905 1.782245 1.773721 0.000000 45 H 1.975783 2.374818 2.324616 2.842801 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014985 1.311160 0.077835 2 6 0 -1.209544 1.931104 -0.544232 3 1 0 -1.155894 1.769479 -1.623394 4 1 0 -1.133586 3.009578 -0.406575 5 6 0 -2.553976 1.430548 -0.012900 6 1 0 -2.509200 1.388703 1.079725 7 6 0 -2.891162 -0.959701 0.359787 8 1 0 -2.526461 -0.665926 1.350873 9 6 0 -1.962448 -2.064266 -0.174223 10 1 0 -2.205872 -2.250193 -1.226326 11 6 0 -0.493320 -1.681108 -0.070791 12 6 0 0.508258 -2.740144 -0.507557 13 1 0 0.135062 -3.273878 -1.383994 14 6 0 1.712180 -1.907501 -0.925191 15 1 0 2.399032 -2.422444 -1.585287 16 6 0 1.029714 -0.733491 -1.611725 17 1 0 0.801483 -1.079526 -2.623273 18 6 0 1.652825 0.644092 -1.712497 19 1 0 1.212056 1.152748 -2.568374 20 1 0 2.726198 0.586298 -1.880054 21 6 0 1.381197 1.502268 -0.464054 22 1 0 2.096181 1.274876 0.317538 23 8 0 -0.210376 -0.554508 -0.918955 24 1 0 -0.286014 -1.393431 0.967079 25 1 0 -0.121735 0.635506 0.907300 26 8 0 -2.813644 0.138373 -0.530575 27 6 0 -4.334991 -1.416625 0.478302 28 1 0 -4.442388 -2.221746 1.204459 29 1 0 -4.952561 -0.583109 0.810383 30 1 0 -4.707496 -1.756765 -0.489610 31 6 0 -3.675302 2.365623 -0.428634 32 1 0 -4.628263 1.989371 -0.060504 33 1 0 -3.515016 3.364634 -0.023155 34 1 0 -3.726381 2.436315 -1.516010 35 8 0 -2.076920 -3.246260 0.592408 36 1 0 -2.891474 -3.694484 0.365959 37 17 0 1.676950 3.219363 -0.906671 38 1 0 0.725279 -3.463162 0.270679 39 35 0 2.798570 -1.413821 0.636055 40 8 0 0.114420 2.647719 1.665609 41 6 0 0.694899 2.107904 2.856674 42 1 0 1.720067 1.779230 2.683365 43 1 0 0.676180 2.859419 3.643245 44 1 0 0.080807 1.261832 3.154026 45 1 0 0.603996 3.429483 1.390768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781032 0.2288401 0.1553706 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4454734408 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3986916079 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000038 -0.000502 Ang= 0.06 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2761 1889. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2417 1234. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703746 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000267 0.000005455 -0.000002041 2 6 -0.000005577 0.000000439 0.000004131 3 1 -0.000002318 0.000000322 0.000001244 4 1 -0.000000912 0.000001378 0.000002168 5 6 0.000000653 0.000007066 0.000001417 6 1 0.000001831 0.000001718 0.000008469 7 6 -0.000013593 -0.000010509 -0.000012493 8 1 0.000001569 0.000003412 0.000008015 9 6 0.000003380 -0.000005392 -0.000002598 10 1 -0.000001092 0.000003361 0.000001798 11 6 0.000005136 -0.000004449 0.000000111 12 6 -0.000003195 -0.000003897 -0.000002067 13 1 0.000001099 0.000008616 0.000010048 14 6 0.000000313 0.000005049 -0.000004850 15 1 -0.000003793 0.000003956 0.000002979 16 6 0.000003198 0.000002342 -0.000004538 17 1 0.000001328 0.000005729 0.000009374 18 6 -0.000002578 -0.000001034 -0.000004182 19 1 0.000003636 -0.000002480 0.000006213 20 1 -0.000001630 0.000000291 -0.000001521 21 6 -0.000001220 -0.000003911 -0.000003426 22 1 0.000004437 0.000002478 0.000002825 23 8 0.000002709 -0.000004278 0.000001115 24 1 0.000001009 -0.000000030 -0.000004167 25 1 0.000001391 -0.000004972 0.000002749 26 8 0.000002362 -0.000011364 -0.000005660 27 6 -0.000000187 -0.000009279 -0.000036028 28 1 0.000004802 0.000002712 -0.000009284 29 1 0.000006399 -0.000002870 -0.000003678 30 1 -0.000005920 0.000001342 0.000041268 31 6 0.000000027 -0.000005463 0.000002026 32 1 0.000003396 -0.000000153 -0.000000580 33 1 0.000000088 0.000004775 0.000001728 34 1 0.000001047 -0.000003601 -0.000004559 35 8 -0.000002667 -0.000000046 -0.000000497 36 1 0.000001946 0.000008956 -0.000002186 37 17 -0.000000668 0.000007441 0.000002427 38 1 -0.000003430 0.000005570 -0.000007965 39 35 -0.000003601 0.000000581 -0.000004007 40 8 0.000026976 0.000003953 0.000008529 41 6 0.000011093 -0.000029962 0.000000140 42 1 -0.000066838 0.000011475 0.000005599 43 1 0.000007886 -0.000017916 -0.000007238 44 1 0.000027677 0.000045524 -0.000014874 45 1 -0.000005905 -0.000022333 0.000014069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066838 RMS 0.000010925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 51 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00008 0.00029 0.00052 0.00116 Eigenvalues --- 0.00149 0.00220 0.00256 0.00291 0.00333 Eigenvalues --- 0.00356 0.00410 0.00471 0.00523 0.00603 Eigenvalues --- 0.00779 0.00843 0.00940 0.01090 0.01264 Eigenvalues --- 0.01369 0.01571 0.01764 0.01885 0.02168 Eigenvalues --- 0.02392 0.02549 0.02642 0.02876 0.03161 Eigenvalues --- 0.03210 0.03335 0.04047 0.04121 0.04250 Eigenvalues --- 0.04604 0.04916 0.04971 0.05036 0.05169 Eigenvalues --- 0.05379 0.05575 0.05665 0.05761 0.05926 Eigenvalues --- 0.06142 0.06155 0.06338 0.06430 0.06505 Eigenvalues --- 0.06846 0.07111 0.07404 0.07959 0.08260 Eigenvalues --- 0.09077 0.09298 0.09598 0.09896 0.10096 Eigenvalues --- 0.10529 0.10807 0.11246 0.11334 0.11792 Eigenvalues --- 0.12758 0.13058 0.13432 0.13450 0.14105 Eigenvalues --- 0.14854 0.14954 0.15838 0.16226 0.17503 Eigenvalues --- 0.18168 0.18543 0.19170 0.19276 0.19622 Eigenvalues --- 0.20964 0.23668 0.24148 0.25431 0.27691 Eigenvalues --- 0.29750 0.31011 0.32372 0.34584 0.35874 Eigenvalues --- 0.38182 0.40630 0.44459 0.49085 0.49858 Eigenvalues --- 0.51506 0.53049 0.57168 0.58531 0.61198 Eigenvalues --- 0.63566 0.65954 0.67488 0.68465 0.72857 Eigenvalues --- 0.73210 0.73542 0.75728 0.76746 0.78918 Eigenvalues --- 0.80996 0.81013 0.81991 0.83603 0.84037 Eigenvalues --- 0.84204 0.84889 0.85433 0.86241 0.87437 Eigenvalues --- 0.87838 0.89081 0.91095 0.92021 0.93015 Eigenvalues --- 0.95585 0.98911 1.18625 1.20375 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54315 0.45153 -0.26665 -0.21823 -0.21145 Z43 Z45 X4 Z23 Z3 1 -0.19491 -0.16215 -0.14734 -0.13811 0.13120 RFO step: Lambda0=1.702139679D-10 Lambda=-1.12629063D-07. Linear search not attempted -- option 19 set. TrRot= 0.000082 0.000099 -0.000110 -0.185561 0.000040 0.185576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50839 0.00000 0.00000 -0.00002 0.00003 -0.50836 Y1 2.47716 0.00001 0.00000 -0.00015 -0.00006 2.47710 Z1 0.14756 0.00000 0.00000 -0.00012 -0.00019 0.14737 X2 -2.88276 -0.00001 0.00000 0.00007 0.00006 -2.88270 Y2 3.24033 0.00000 0.00000 0.00030 0.00037 3.24070 Z2 -1.12918 0.00000 0.00000 -0.00002 0.00000 -1.12918 X3 -2.64877 0.00000 0.00000 0.00024 0.00016 -2.64862 Y3 2.94494 0.00000 0.00000 0.00098 0.00106 2.94600 Z3 -3.15906 0.00000 0.00000 -0.00010 -0.00009 -3.15914 X4 -3.09828 0.00000 0.00000 0.00020 0.00017 -3.09811 Y4 5.27448 0.00000 0.00000 0.00024 0.00030 5.27478 Z4 -0.88921 0.00000 0.00000 0.00067 0.00072 -0.88849 X5 -5.26405 0.00000 0.00000 -0.00023 -0.00019 -5.26424 Y5 1.88131 0.00001 0.00000 0.00036 0.00038 1.88169 Z5 -0.21260 0.00000 0.00000 -0.00082 -0.00071 -0.21331 X6 -5.25058 0.00000 0.00000 -0.00122 -0.00109 -5.25166 Y6 1.82965 0.00000 0.00000 0.00101 0.00102 1.83067 Z6 1.85472 0.00001 0.00000 -0.00076 -0.00065 1.85407 X7 -5.15219 -0.00001 0.00000 0.00015 0.00029 -5.15190 Y7 -2.67402 -0.00001 0.00000 0.00057 0.00059 -2.67342 Z7 0.52294 -0.00001 0.00000 0.00052 0.00059 0.52353 X8 -4.64349 0.00000 0.00000 0.00010 0.00031 -4.64318 Y8 -1.99886 0.00000 0.00000 0.00124 0.00125 -1.99760 Z8 2.41403 0.00001 0.00000 0.00036 0.00041 2.41445 X9 -3.02871 0.00000 0.00000 0.00021 0.00034 -3.02837 Y9 -4.43769 -0.00001 0.00000 0.00032 0.00038 -4.43731 Z9 -0.39119 0.00000 0.00000 0.00120 0.00118 -0.39001 X10 -3.34174 0.00000 0.00000 -0.00013 -0.00007 -3.34181 Y10 -4.87366 0.00000 0.00000 -0.00087 -0.00081 -4.87447 Z10 -2.39116 0.00000 0.00000 0.00152 0.00151 -2.38965 X11 -0.42608 0.00001 0.00000 0.00024 0.00036 -0.42572 Y11 -3.25026 0.00000 0.00000 0.00054 0.00063 -3.24963 Z11 -0.09732 0.00000 0.00000 0.00010 -0.00002 -0.09735 X12 1.81094 0.00000 0.00000 0.00001 0.00013 1.81107 Y12 -4.90465 0.00000 0.00000 0.00043 0.00056 -4.90409 Z12 -0.82357 0.00000 0.00000 -0.00015 -0.00036 -0.82394 X13 1.35476 0.00000 0.00000 -0.00045 -0.00037 1.35439 Y13 -6.02813 0.00001 0.00000 0.00033 0.00047 -6.02766 Z13 -2.49314 0.00001 0.00000 0.00010 -0.00010 -2.49324 X14 3.81547 0.00000 0.00000 -0.00009 -0.00002 3.81545 Y14 -2.97125 0.00001 0.00000 0.00028 0.00045 -2.97080 Z14 -1.54363 0.00000 0.00000 -0.00077 -0.00106 -1.54468 X15 5.30917 0.00000 0.00000 -0.00041 -0.00038 5.30879 Y15 -3.71621 0.00000 0.00000 0.00012 0.00031 -3.71590 Z15 -2.72749 0.00000 0.00000 -0.00105 -0.00140 -2.72889 X16 2.22090 0.00000 0.00000 -0.00021 -0.00023 2.22067 Y16 -1.01224 0.00000 0.00000 0.00030 0.00045 -1.01179 Z16 -2.91769 0.00000 0.00000 -0.00058 -0.00078 -2.91847 X17 1.98447 0.00000 0.00000 -0.00029 -0.00038 1.98410 Y17 -1.74101 0.00001 0.00000 0.00052 0.00069 -1.74032 Z17 -4.83618 0.00001 0.00000 -0.00061 -0.00081 -4.83699 X18 2.94556 0.00000 0.00000 -0.00023 -0.00029 2.94527 Y18 1.75239 0.00000 0.00000 0.00030 0.00046 1.75285 Z18 -3.09490 0.00000 0.00000 -0.00032 -0.00053 -3.09543 X19 2.02731 0.00000 0.00000 -0.00035 -0.00049 2.02682 Y19 2.54841 0.00000 0.00000 0.00052 0.00068 2.54910 Z19 -4.75526 0.00001 0.00000 -0.00011 -0.00028 -4.75553 X20 4.97409 0.00000 0.00000 -0.00025 -0.00033 4.97376 Y20 1.98842 0.00000 0.00000 0.00028 0.00048 1.98890 Z20 -3.33127 0.00000 0.00000 -0.00051 -0.00080 -3.33207 X21 2.06938 0.00000 0.00000 -0.00002 -0.00002 2.06936 Y21 3.27650 0.00000 0.00000 -0.00006 0.00007 3.27657 Z21 -0.77785 0.00000 0.00000 -0.00003 -0.00020 -0.77805 X22 3.41319 0.00000 0.00000 0.00005 0.00011 3.41331 Y22 3.09167 0.00000 0.00000 -0.00037 -0.00022 3.09145 Z22 0.75568 0.00000 0.00000 -0.00013 -0.00035 0.75533 X23 -0.19679 0.00000 0.00000 -0.00021 -0.00018 -0.19696 Y23 -1.07057 0.00000 0.00000 0.00011 0.00021 -1.07035 Z23 -1.70471 0.00000 0.00000 -0.00051 -0.00062 -1.70534 X24 -0.21185 0.00000 0.00000 0.00079 0.00099 -0.21086 Y24 -2.63661 0.00000 0.00000 0.00100 0.00108 -2.63552 Z24 1.87072 0.00000 0.00000 -0.00010 -0.00022 1.87050 X25 -0.55324 0.00000 0.00000 -0.00002 0.00011 -0.55313 Y25 1.19367 0.00000 0.00000 -0.00060 -0.00052 1.19315 Z25 1.72188 0.00000 0.00000 -0.00049 -0.00057 1.72131 X26 -5.29275 0.00000 0.00000 0.00014 0.00019 -5.29256 Y26 -0.61401 -0.00001 0.00000 0.00002 0.00005 -0.61397 Z26 -1.17851 -0.00001 0.00000 -0.00013 -0.00004 -1.17854 X27 -7.70097 0.00000 0.00000 0.00024 0.00041 -7.70057 Y27 -3.98826 -0.00001 0.00000 0.00053 0.00051 -3.98774 Z27 0.65174 -0.00004 0.00000 0.00119 0.00135 0.65309 X28 -7.69758 0.00000 0.00000 0.00057 0.00081 -7.69677 Y28 -5.51415 0.00000 0.00000 0.00104 0.00101 -5.51314 Z28 2.03402 -0.00001 0.00000 0.00169 0.00184 2.03586 X29 -9.14308 0.00001 0.00000 0.00038 0.00055 -9.14252 Y29 -2.63134 0.00000 0.00000 0.00071 0.00066 -2.63068 Z29 1.21380 0.00000 0.00000 0.00100 0.00123 1.21503 X30 -8.21107 -0.00001 0.00000 -0.00030 -0.00019 -8.21126 Y30 -4.75201 0.00000 0.00000 -0.00030 -0.00032 -4.75233 Z30 -1.19507 0.00004 0.00000 0.00192 0.00209 -1.19298 X31 -7.61910 0.00000 0.00000 0.00023 0.00022 -7.61888 Y31 3.25710 -0.00001 0.00000 -0.00004 -0.00004 3.25705 Z31 -1.10184 0.00000 0.00000 -0.00267 -0.00246 -1.10430 X32 -9.29947 0.00000 0.00000 -0.00011 -0.00008 -9.29954 Y32 2.25377 0.00000 0.00000 0.00065 0.00062 2.25438 Z32 -0.46767 0.00000 0.00000 -0.00253 -0.00226 -0.46993 X33 -7.67261 0.00000 0.00000 0.00016 0.00015 -7.67246 Y33 5.17332 0.00000 0.00000 0.00060 0.00059 5.17391 Z33 -0.34813 0.00000 0.00000 -0.00424 -0.00401 -0.35214 X34 -7.65396 0.00000 0.00000 0.00098 0.00089 -7.65307 Y34 3.36050 0.00000 0.00000 -0.00174 -0.00173 3.35877 Z34 -3.16040 0.00000 0.00000 -0.00280 -0.00258 -3.16298 X35 -2.92053 0.00000 0.00000 0.00060 0.00083 -2.91970 Y35 -6.66720 0.00000 0.00000 0.00126 0.00130 -6.66589 Z35 1.07591 0.00000 0.00000 0.00257 0.00252 1.07843 X36 -4.27494 0.00000 0.00000 0.00030 0.00053 -4.27441 Y36 -7.76645 0.00001 0.00000 0.00115 0.00118 -7.76527 Z36 0.59927 0.00000 0.00000 0.00372 0.00372 0.60299 X37 2.10195 0.00000 0.00000 0.00001 -0.00007 2.10188 Y37 6.56427 0.00001 0.00000 0.00012 0.00026 6.56453 Z37 -1.63253 0.00000 0.00000 0.00063 0.00048 -1.63205 X38 2.38764 0.00000 0.00000 0.00026 0.00046 2.38809 Y38 -6.17269 0.00001 0.00000 0.00057 0.00070 -6.17199 Z38 0.67886 -0.00001 0.00000 -0.00017 -0.00042 0.67845 X39 5.55934 0.00000 0.00000 0.00072 0.00088 5.56022 Y39 -1.68539 0.00000 0.00000 0.00034 0.00051 -1.68488 Z39 1.47216 0.00000 0.00000 -0.00129 -0.00163 1.47053 X40 -0.81788 0.00003 0.00000 0.00053 0.00066 -0.81721 Y40 5.02481 0.00000 0.00000 -0.00117 -0.00110 5.02371 Z40 3.12339 0.00001 0.00000 0.00062 0.00058 3.12397 X41 0.34479 0.00001 0.00000 -0.00157 -0.00134 0.34345 Y41 4.21937 -0.00003 0.00000 -0.00304 -0.00297 4.21640 Z41 5.42760 0.00000 0.00000 0.00081 0.00072 5.42832 X42 2.37106 -0.00007 0.00000 -0.00194 -0.00171 2.36935 Y42 3.93542 0.00001 0.00000 -0.00446 -0.00436 3.93106 Z42 5.18325 0.00001 0.00000 0.00198 0.00180 5.18505 X43 0.00865 0.00001 0.00000 -0.00131 -0.00104 0.00761 Y43 5.62126 -0.00002 0.00000 -0.00360 -0.00355 5.61771 Z43 6.89362 -0.00001 0.00000 0.00131 0.00124 6.89486 X44 -0.54877 0.00003 0.00000 -0.00309 -0.00281 -0.55158 Y44 2.44949 0.00005 0.00000 -0.00243 -0.00239 2.44711 Z44 5.96408 -0.00001 0.00000 -0.00070 -0.00077 5.96331 X45 -0.13706 -0.00001 0.00000 0.00155 0.00164 -0.13542 Y45 6.63511 -0.00002 0.00000 -0.00127 -0.00119 6.63392 Z45 2.62182 0.00001 0.00000 0.00198 0.00192 2.62374 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004361 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-5.863502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269010 1.310824 0.077984 2 6 0 -1.525460 1.714906 -0.597537 3 1 0 -1.401587 1.558958 -1.671746 4 1 0 -1.639451 2.791294 -0.470170 5 6 0 -2.785713 0.995748 -0.112878 6 1 0 -2.779061 0.968750 0.981132 7 6 0 -2.726269 -1.414715 0.277038 8 1 0 -2.457066 -1.057087 1.277670 9 6 0 -1.602544 -2.348125 -0.206383 10 1 0 -1.768412 -2.579458 -1.264546 11 6 0 -0.225280 -1.719631 -0.051513 12 6 0 0.958378 -2.595135 -0.436009 13 1 0 0.716714 -3.189700 -1.319367 14 6 0 2.019048 -1.572081 -0.817412 15 1 0 2.809290 -1.966368 -1.444066 16 6 0 1.175128 -0.535415 -1.544387 17 1 0 1.049938 -0.920939 -2.559625 18 6 0 1.558571 0.927570 -1.638032 19 1 0 1.072546 1.348924 -2.516520 20 1 0 2.632002 1.052480 -1.763255 21 6 0 1.095060 1.733889 -0.411725 22 1 0 1.806244 1.635924 0.399706 23 8 0 -0.104228 -0.566407 -0.902426 24 1 0 -0.111583 -1.394659 0.989826 25 1 0 -0.292703 0.631386 0.910879 26 8 0 -2.800704 -0.324897 -0.623657 27 6 0 -4.074964 -2.110223 0.345601 28 1 0 -4.072955 -2.917428 1.077330 29 1 0 -4.838015 -1.392098 0.642965 30 1 0 -4.345214 -2.514825 -0.631296 31 6 0 -4.031737 1.723558 -0.584371 32 1 0 -4.921107 1.192968 -0.248677 33 1 0 -4.060089 2.737917 -0.186342 34 1 0 -4.049829 1.777386 -1.673775 35 8 0 -1.545040 -3.527439 0.570681 36 1 0 -2.261921 -4.109203 0.319087 37 17 0 1.112266 3.473798 -0.863643 38 1 0 1.263725 -3.266077 0.359019 39 35 0 2.942343 -0.891600 0.778170 40 8 0 -0.432450 2.658432 1.653132 41 6 0 0.181746 2.231221 2.872542 42 1 0 1.253806 2.080228 2.743811 43 1 0 0.004028 2.972762 3.648603 44 1 0 -0.291884 1.294953 3.155647 45 1 0 -0.071663 3.510519 1.388422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482659 0.000000 3 H 2.099013 1.092515 0.000000 4 H 2.090544 1.089876 1.737532 0.000000 5 C 2.543520 1.529811 2.159416 2.159990 0.000000 6 H 2.689432 2.149526 3.046891 2.593579 1.094364 7 C 3.675092 3.464297 3.794111 4.407948 2.442520 8 H 3.440034 3.473936 4.081272 4.305052 2.501153 9 C 3.904751 4.082543 4.177675 5.146317 3.548256 10 H 4.380055 4.352641 4.174549 5.430713 3.891444 11 C 3.033535 3.712769 3.841614 4.745903 3.732676 12 C 4.126401 4.977147 4.934873 5.980259 5.197795 13 H 4.814453 5.440913 5.211634 6.484207 5.589328 14 C 3.787886 4.839025 4.715298 5.704755 5.493254 15 H 4.746847 5.749647 5.496476 6.585979 6.469177 16 C 2.850653 3.640555 3.322963 4.488072 4.481288 17 H 3.698294 4.174942 3.598360 5.037789 4.936849 18 C 2.536069 3.348697 3.026933 3.881328 4.604731 19 H 2.921075 3.250549 2.622802 3.690922 4.559429 20 H 3.445690 4.368317 4.066293 4.789661 5.663798 21 C 1.509797 2.627167 2.802053 2.932417 3.961636 22 H 2.125059 3.478646 3.819295 3.736894 4.664615 23 O 2.124230 2.705040 2.606179 3.717245 3.202199 24 H 2.859348 3.766717 4.179943 4.689154 3.752462 25 H 1.075133 2.229131 2.959724 2.895899 2.719548 26 O 3.094730 2.405769 2.570006 3.329071 1.416059 27 C 5.124496 4.692664 4.967849 5.533722 3.394029 28 H 5.774668 5.545577 5.893357 6.395795 4.287952 29 H 5.338613 4.708008 5.086812 5.382439 3.238063 30 H 5.635078 5.083579 5.132562 5.958357 3.876200 31 C 3.842808 2.506327 2.850818 2.622238 1.518087 32 H 4.665040 3.453193 3.813934 3.656908 2.148777 33 H 4.059402 2.764051 3.265578 2.437806 2.159764 34 H 4.192962 2.744928 2.657236 2.878645 2.155306 35 O 5.027901 5.370968 5.560620 6.404582 4.739804 36 H 5.779836 5.941617 6.068908 6.973324 5.149901 37 Cl 2.733687 3.181527 3.261764 2.862268 4.679596 38 H 4.834902 5.788327 5.874424 6.768140 5.897778 39 Br 3.956478 5.352354 5.556712 6.009567 6.096448 40 O 2.079387 2.674027 3.633577 2.445999 3.379520 41 C 2.976552 3.901613 4.858954 3.847618 4.386906 42 H 3.165057 4.361466 5.178801 4.382491 5.065026 43 H 3.947899 4.685216 5.681612 4.438271 5.083304 44 H 3.077788 3.972966 4.960329 4.147472 4.122131 45 H 2.568044 3.046602 3.865477 2.535666 3.992999 6 7 8 9 10 6 H 0.000000 7 C 2.485849 0.000000 8 H 2.072591 1.096190 0.000000 9 C 3.714303 1.538735 2.144621 0.000000 10 H 4.319058 2.156525 3.042157 1.095782 0.000000 11 C 3.849097 2.540840 2.680777 1.521790 2.142897 12 C 5.355187 3.934266 4.119168 2.583034 2.849930 13 H 5.899615 4.189655 4.622286 2.706648 2.559541 14 C 5.719479 4.872435 4.968922 3.753869 3.944565 15 H 6.762113 5.823137 5.997428 4.598029 4.622062 16 C 4.927106 4.394503 4.629145 3.576540 3.594558 17 H 5.546992 4.748707 5.200235 3.822338 3.517244 18 C 5.067225 5.245345 5.344672 4.772049 4.848459 19 H 5.216606 5.465589 5.713399 5.114783 5.007061 20 H 6.067807 6.241868 6.292544 5.649721 5.727419 21 C 4.187398 4.999065 4.822986 4.897149 5.247069 22 H 4.669925 5.464899 5.118490 5.278240 5.772117 23 O 3.613756 2.997642 3.244909 2.429804 2.636856 24 H 3.563877 2.710175 2.387069 2.136113 3.038260 25 H 2.510125 3.241994 2.769466 3.441140 4.149663 26 O 2.061393 1.415803 2.066212 2.388128 2.561135 27 C 3.400492 1.519016 2.143698 2.544434 2.851831 28 H 4.097047 2.170754 2.472266 2.841646 3.302957 29 H 3.150754 2.143335 2.486765 3.479030 3.804062 30 H 4.145848 2.157845 3.055201 2.780392 2.654259 31 C 2.142365 3.506427 3.698482 4.756307 4.909299 32 H 2.480134 3.448725 3.669329 4.853245 5.020226 33 H 2.476687 4.386132 4.372078 5.648695 5.889718 34 H 3.052421 3.968248 4.391145 5.016202 4.935020 35 O 4.680491 2.438263 2.726585 1.413476 2.077648 36 H 5.146975 2.734529 3.205055 1.952509 2.256450 37 Cl 4.982057 6.319262 6.152583 6.457320 6.715723 38 H 5.887691 4.399353 4.423555 3.062321 3.507315 39 Br 6.019681 5.714713 5.424989 4.873069 5.404883 40 O 2.968701 4.872962 4.247954 5.467405 6.142729 41 C 3.733315 5.337232 4.507762 5.799472 6.637864 42 H 4.539431 5.842995 5.075716 6.039262 6.849336 43 H 4.344773 6.170245 5.283748 6.764158 7.622842 44 H 3.319786 4.642728 3.707682 5.127679 6.060471 45 H 3.735836 5.704387 5.154166 6.261845 6.856020 11 12 13 14 15 11 C 0.000000 12 C 1.521641 0.000000 13 H 2.157756 1.091894 0.000000 14 C 2.376001 1.522212 2.136522 0.000000 15 H 3.347939 2.199409 2.427131 1.082885 0.000000 16 C 2.364780 2.349028 2.702963 1.521634 2.174437 17 H 2.924844 2.705746 2.607020 2.097252 2.330818 18 C 3.564665 3.770218 4.214521 2.670901 3.158607 19 H 4.144471 4.460623 4.707324 3.509288 3.893276 20 H 4.333442 4.227020 4.675624 2.856336 3.040848 21 C 3.714814 4.331249 5.020825 3.456555 4.206687 22 H 3.948472 4.395356 5.237264 3.437725 4.169185 23 O 1.438274 2.337181 2.780189 2.350938 3.277476 24 H 1.096778 2.149178 3.039840 2.799496 3.844760 25 H 2.541264 3.713455 4.538019 3.631315 4.681501 26 O 2.984199 4.395440 4.589481 4.982271 5.902502 27 C 3.889772 5.116697 5.186286 6.227293 7.114531 28 H 4.184926 5.263875 5.362762 6.520161 7.391024 29 H 4.676206 6.017446 6.159313 7.013159 7.947751 30 H 4.235840 5.307794 5.152864 6.436399 7.221379 31 C 5.160291 6.601088 6.872271 6.894022 7.820120 32 H 5.529276 6.996654 7.220747 7.492310 8.436195 33 H 5.881639 7.327264 7.696638 7.478652 8.420245 34 H 5.430289 6.762629 6.893292 6.984523 7.817670 35 O 2.323158 2.854771 2.966796 4.295690 5.045427 36 H 3.161535 3.637705 3.521688 5.104441 5.780798 37 Cl 5.424047 6.085927 6.690767 5.126918 5.728193 38 H 2.185673 1.084190 1.766928 2.196389 2.707237 39 Br 3.377550 2.883120 3.825487 1.965047 2.472077 40 O 4.702783 5.822274 6.660103 5.478199 6.441295 41 C 4.932038 5.902828 6.873477 5.608613 6.569387 42 H 4.943730 5.661939 6.676079 5.158223 6.027669 43 H 5.980133 6.971106 7.947616 6.682903 7.628878 44 H 4.402049 5.440215 6.415227 5.417147 6.435127 45 H 5.426921 6.455117 7.269566 5.921958 6.805818 16 17 18 19 20 16 C 0.000000 17 H 1.093165 0.000000 18 C 1.515297 2.127212 0.000000 19 H 2.122804 2.270385 1.088807 0.000000 20 H 2.166056 2.651701 1.087905 1.757040 0.000000 21 C 2.537533 3.415205 1.539097 2.139829 2.157115 22 H 2.982032 3.983364 2.171516 3.020770 2.387610 23 O 1.431722 2.050391 2.353292 2.767415 3.293749 24 H 2.969202 3.764591 3.884302 4.606937 4.592952 25 H 3.089382 4.031972 3.164156 3.758434 3.985249 26 O 4.086478 4.350941 4.647678 4.624573 5.719279 27 C 5.797891 6.009938 6.700724 6.830395 7.709304 28 H 6.331647 6.592225 7.339706 7.589050 8.293705 29 H 6.455718 6.719119 7.176358 7.240875 8.219915 30 H 5.935148 5.946982 6.907842 6.916267 7.917610 31 C 5.756391 6.059572 5.744157 5.470581 6.800407 32 H 6.467631 6.742586 6.632267 6.410250 7.704748 33 H 6.321905 6.718041 6.078988 5.805426 7.078943 34 H 5.715415 5.837235 5.672532 5.208889 6.721634 35 O 4.563445 4.829758 5.861563 6.337308 6.623488 36 H 5.296962 5.424059 6.617821 6.996462 7.411451 37 Cl 4.067082 4.711047 2.698544 2.692336 2.996945 38 H 3.329763 3.750181 4.654226 5.440910 5.002616 39 Br 2.940100 3.837047 3.325994 4.401257 3.214747 40 O 4.796779 5.723346 4.218033 4.622317 4.862268 41 C 5.305690 6.340214 4.892896 5.532988 5.374365 42 H 5.023587 6.097131 4.541151 5.314014 4.823830 43 H 6.375416 7.402495 5.877748 6.464312 6.315215 44 H 5.252875 6.274950 5.151554 5.834214 5.727434 45 H 5.150285 6.040106 4.299849 4.607632 4.825435 21 22 23 24 25 21 C 0.000000 22 H 1.083420 0.000000 23 O 2.640159 3.193072 0.000000 24 H 3.634300 3.634657 2.065593 0.000000 25 H 2.211488 2.382430 2.181354 2.035655 0.000000 26 O 4.411405 5.110387 2.721584 3.313471 3.091820 27 C 6.486901 6.973173 4.439333 4.078657 4.705471 28 H 7.110584 7.467072 5.019713 4.244873 5.187686 29 H 6.788633 7.305769 5.047646 4.739143 4.982582 30 H 6.906255 7.492137 4.675019 4.669736 5.357219 31 C 5.129713 5.920988 4.557458 5.250617 4.172408 32 H 6.042635 6.773024 5.169633 5.600109 4.804380 33 H 5.256846 5.997642 5.203861 5.835431 4.453602 34 H 5.297598 6.213930 4.653612 5.715454 4.702100 35 O 5.967982 6.157974 3.607449 2.603696 4.356593 36 H 6.778283 7.040095 4.324250 3.527406 5.167322 37 Cl 1.797724 2.335688 4.219552 5.351170 3.633480 38 H 5.061832 4.932098 3.278835 2.406573 4.232875 39 Br 3.423667 2.796843 3.494531 3.102310 3.578074 40 O 2.729780 2.761947 4.127734 4.119523 2.163188 41 C 3.444980 3.017995 4.707323 4.096055 2.575402 42 H 3.178452 2.448964 4.705739 4.124996 2.801870 43 H 4.383083 3.948475 5.766221 5.114374 3.614585 44 H 3.852586 3.480461 4.468538 3.457933 2.340792 45 H 2.785351 2.831643 4.676576 4.921507 2.926826 26 27 28 29 30 26 O 0.000000 27 C 2.398039 0.000000 28 H 3.351596 1.089500 0.000000 29 H 2.625621 1.089209 1.760858 0.000000 30 H 2.679805 1.091359 1.776405 1.768363 0.000000 31 C 2.390220 3.945199 4.929675 3.444379 4.250219 32 H 2.634508 3.461242 4.401478 2.735780 3.771708 33 H 3.340378 4.877258 5.794821 4.283683 5.279259 34 H 2.661326 4.380869 5.441543 4.004266 4.426861 35 O 3.641347 2.908552 2.649370 3.925378 3.211091 36 H 3.937007 2.698842 2.296759 3.758166 2.790229 37 Cl 5.458847 7.716924 8.455865 7.832794 8.105658 38 H 5.112316 5.462396 5.396080 6.389338 5.745023 39 Br 5.938759 7.135457 7.308069 7.797611 7.598022 40 O 4.437639 6.141467 6.683938 6.069285 6.876839 41 C 5.258532 6.584311 6.916202 6.580080 7.436074 42 H 5.793403 7.190764 7.491869 7.319896 7.990925 43 H 6.082211 7.306486 7.611016 7.178527 8.206525 44 H 4.816766 5.814059 6.029930 5.848173 6.729401 45 H 5.119232 6.979014 7.577968 6.878187 7.658150 31 32 33 34 35 31 C 0.000000 32 H 1.088667 0.000000 33 H 1.090025 1.769775 0.000000 34 H 1.090883 1.769625 1.770644 0.000000 35 O 5.923747 5.861008 6.793618 6.281140 0.000000 36 H 6.161946 5.958745 7.097317 6.466842 0.956905 37 Cl 5.440781 6.479349 5.268161 5.493756 7.624689 38 H 7.336781 7.648824 8.042907 7.602803 2.828828 39 Br 7.571879 8.199614 7.945925 7.875658 5.208388 40 O 4.339962 5.090432 4.068138 4.992993 6.377660 41 C 5.473701 6.071168 5.254206 6.227454 6.437586 42 H 6.256275 6.918943 6.103756 6.909075 6.633398 43 H 5.980467 6.527895 5.592764 6.796351 7.357026 44 H 5.306405 5.747133 5.239314 6.138258 5.613191 45 H 4.771511 5.618562 4.357102 5.310988 7.236877 36 37 38 39 40 36 H 0.000000 37 Cl 8.383668 0.000000 38 H 3.625277 6.851551 0.000000 39 Br 6.135804 5.010132 2.937956 0.000000 40 O 7.136351 3.063515 6.296947 4.975692 0.000000 41 C 7.258968 4.045855 6.140746 4.664686 1.430632 42 H 7.519886 3.869857 5.854085 3.942926 2.089823 43 H 8.147050 4.673285 7.164587 5.639714 2.066694 44 H 6.413425 4.782645 5.571718 4.570955 2.033810 45 H 8.000054 2.544569 6.983207 5.369850 0.962440 41 42 43 44 45 41 C 0.000000 42 H 1.090267 0.000000 43 H 1.087997 1.782473 0.000000 44 H 1.086770 1.781971 1.773587 0.000000 45 H 1.975710 2.374801 2.324507 2.842589 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015608 1.311037 0.078003 2 6 0 -1.210250 1.930814 -0.544078 3 1 0 -1.156257 1.769687 -1.623296 4 1 0 -1.134661 3.009249 -0.405908 5 6 0 -2.554714 1.429714 -0.013384 6 1 0 -2.510504 1.388177 1.079297 7 6 0 -2.890748 -0.960647 0.359655 8 1 0 -2.526248 -0.666501 1.350741 9 6 0 -1.961507 -2.064913 -0.174025 10 1 0 -2.205012 -2.251399 -1.226007 11 6 0 -0.492533 -1.681068 -0.070956 12 6 0 0.509384 -2.739683 -0.507861 13 1 0 0.136266 -3.273464 -1.384270 14 6 0 1.712949 -1.906571 -0.925576 15 1 0 2.399895 -2.421210 -1.585797 16 6 0 1.030037 -0.732726 -1.611934 17 1 0 0.802042 -1.078597 -2.623566 18 6 0 1.652610 0.645116 -1.712317 19 1 0 1.211701 1.153833 -2.568066 20 1 0 2.726007 0.587766 -1.879854 21 6 0 1.380572 1.502816 -0.463651 22 1 0 2.095561 1.275444 0.317944 23 8 0 -0.210219 -0.554427 -0.919255 24 1 0 -0.285137 -1.393247 0.966863 25 1 0 -0.122235 0.635001 0.907169 26 8 0 -2.813627 0.137288 -0.530900 27 6 0 -4.334349 -1.418195 0.478291 28 1 0 -4.441287 -2.223218 1.204591 29 1 0 -4.952205 -0.584889 0.810303 30 1 0 -4.706946 -1.758752 -0.489313 31 6 0 -3.676197 2.364162 -0.430121 32 1 0 -4.629162 1.987872 -0.062070 33 1 0 -3.516368 3.363534 -0.025320 34 1 0 -3.726936 2.434020 -1.517582 35 8 0 -2.075283 -3.246610 0.593154 36 1 0 -2.889773 -3.695166 0.367168 37 17 0 1.675737 3.220173 -0.905663 38 1 0 0.726743 -3.462663 0.270292 39 35 0 2.799372 -1.412696 0.635572 40 8 0 0.113289 2.646859 1.666339 41 6 0 0.692579 2.106334 2.857542 42 1 0 1.717604 1.777376 2.684933 43 1 0 0.673565 2.857419 3.644464 44 1 0 0.078024 1.260442 3.153950 45 1 0 0.603134 3.428699 1.392352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781392 0.2288276 0.1553821 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4832434983 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4364611767 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000034 -0.000206 Ang= -0.03 deg. 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= 23201883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 2100 479. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 99. Iteration 1 A^-1*A deviation from orthogonality is 4.64D-15 for 1542 1205. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703757 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000201 -0.000002589 0.000000816 2 6 0.000000651 0.000000685 0.000000341 3 1 0.000001290 0.000000869 -0.000001018 4 1 -0.000001412 0.000001556 -0.000000292 5 6 -0.000002767 -0.000005183 0.000003814 6 1 -0.000002832 -0.000001052 -0.000004926 7 6 0.000012628 0.000005141 0.000006400 8 1 -0.000000614 -0.000004138 -0.000008899 9 6 0.000000181 0.000002887 -0.000003024 10 1 0.000001636 -0.000000562 -0.000001116 11 6 -0.000002112 0.000000795 -0.000002174 12 6 0.000000246 0.000002025 -0.000000388 13 1 0.000001239 -0.000002805 -0.000004750 14 6 0.000000255 0.000001464 0.000000089 15 1 0.000000535 0.000000980 0.000000173 16 6 -0.000000874 -0.000000040 0.000002871 17 1 0.000000046 -0.000001532 -0.000001097 18 6 0.000000138 0.000001788 0.000001119 19 1 -0.000001611 0.000000807 -0.000002753 20 1 0.000001578 0.000001686 0.000000481 21 6 0.000000684 0.000000696 0.000000066 22 1 0.000000314 0.000001361 0.000001962 23 8 0.000001659 0.000000516 0.000000443 24 1 -0.000001155 -0.000002718 -0.000002596 25 1 -0.000001587 0.000003466 0.000000820 26 8 -0.000000882 0.000006806 0.000002141 27 6 0.000006624 0.000007915 0.000019595 28 1 0.000000792 -0.000002135 0.000011758 29 1 -0.000007093 0.000002766 0.000002886 30 1 -0.000005580 -0.000010339 -0.000033064 31 6 0.000002415 0.000002001 0.000001893 32 1 -0.000002002 -0.000003549 0.000002838 33 1 -0.000001838 -0.000003346 0.000000544 34 1 0.000004152 0.000000125 0.000005742 35 8 0.000000139 -0.000003846 -0.000005426 36 1 -0.000000186 -0.000003374 -0.000001563 37 17 0.000000153 0.000003374 0.000002623 38 1 0.000001225 -0.000001257 -0.000000088 39 35 0.000000997 -0.000000756 0.000000047 40 8 -0.000024005 0.000003368 -0.000023642 41 6 -0.000014211 0.000012928 0.000015582 42 1 0.000039744 -0.000000487 -0.000008814 43 1 -0.000003059 0.000001671 0.000009472 44 1 -0.000015429 -0.000032077 0.000018393 45 1 0.000010128 0.000014107 -0.000007280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039744 RMS 0.000007800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 52 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00005 0.00019 0.00075 0.00118 Eigenvalues --- 0.00149 0.00217 0.00249 0.00291 0.00334 Eigenvalues --- 0.00356 0.00410 0.00469 0.00523 0.00602 Eigenvalues --- 0.00779 0.00844 0.00940 0.01090 0.01264 Eigenvalues --- 0.01369 0.01571 0.01764 0.01885 0.02168 Eigenvalues --- 0.02390 0.02549 0.02641 0.02874 0.03161 Eigenvalues --- 0.03210 0.03333 0.04047 0.04121 0.04249 Eigenvalues --- 0.04604 0.04916 0.04971 0.05037 0.05170 Eigenvalues --- 0.05379 0.05575 0.05665 0.05761 0.05926 Eigenvalues --- 0.06142 0.06155 0.06338 0.06430 0.06504 Eigenvalues --- 0.06846 0.07112 0.07404 0.07959 0.08259 Eigenvalues --- 0.09077 0.09297 0.09598 0.09896 0.10096 Eigenvalues --- 0.10529 0.10807 0.11247 0.11334 0.11792 Eigenvalues --- 0.12757 0.13058 0.13431 0.13449 0.14105 Eigenvalues --- 0.14854 0.14955 0.15839 0.16226 0.17503 Eigenvalues --- 0.18168 0.18543 0.19170 0.19280 0.19623 Eigenvalues --- 0.20964 0.23669 0.24148 0.25431 0.27691 Eigenvalues --- 0.29750 0.31011 0.32372 0.34584 0.35876 Eigenvalues --- 0.38182 0.40630 0.44460 0.49085 0.49859 Eigenvalues --- 0.51506 0.53050 0.57168 0.58532 0.61198 Eigenvalues --- 0.63564 0.65955 0.67489 0.68464 0.72857 Eigenvalues --- 0.73210 0.73542 0.75728 0.76746 0.78920 Eigenvalues --- 0.80995 0.81013 0.81991 0.83603 0.84037 Eigenvalues --- 0.84204 0.84889 0.85433 0.86240 0.87437 Eigenvalues --- 0.87837 0.89081 0.91095 0.92021 0.93015 Eigenvalues --- 0.95585 0.98911 1.18619 1.20374 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54316 0.45147 -0.26663 -0.21829 -0.21147 Z43 Z45 X4 Z23 Z3 1 -0.19489 -0.16210 -0.14730 -0.13819 0.13127 RFO step: Lambda0=6.496348598D-12 Lambda=-1.54316230D-07. Linear search not attempted -- option 19 set. TrRot= 0.000282 -0.000381 -0.000238 -0.414515 0.000077 0.414467 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50836 0.00000 0.00000 -0.00041 0.00000 -0.50836 Y1 2.47710 0.00000 0.00000 -0.00032 -0.00069 2.47641 Z1 0.14737 0.00000 0.00000 -0.00001 -0.00014 0.14723 X2 -2.88270 0.00000 0.00000 0.00056 0.00092 -2.88178 Y2 3.24070 0.00000 0.00000 -0.00027 -0.00048 3.24023 Z2 -1.12918 0.00000 0.00000 -0.00181 -0.00175 -1.13093 X3 -2.64862 0.00000 0.00000 0.00145 0.00165 -2.64697 Y3 2.94600 0.00000 0.00000 -0.00177 -0.00193 2.94408 Z3 -3.15914 0.00000 0.00000 -0.00147 -0.00144 -3.16058 X4 -3.09811 0.00000 0.00000 0.00105 0.00152 -3.09659 Y4 5.27478 0.00000 0.00000 -0.00004 -0.00024 5.27454 Z4 -0.88849 0.00000 0.00000 -0.00333 -0.00318 -0.89168 X5 -5.26424 0.00000 0.00000 -0.00008 0.00028 -5.26396 Y5 1.88169 -0.00001 0.00000 0.00082 0.00070 1.88239 Z5 -0.21331 0.00000 0.00000 -0.00183 -0.00164 -0.21495 X6 -5.25166 0.00000 0.00000 -0.00125 -0.00075 -5.25241 Y6 1.83067 0.00000 0.00000 0.00284 0.00265 1.83332 Z6 1.85407 0.00000 0.00000 -0.00184 -0.00165 1.85242 X7 -5.15190 0.00001 0.00000 0.00261 0.00280 -5.14910 Y7 -2.67342 0.00001 0.00000 0.00182 0.00167 -2.67175 Z7 0.52353 0.00001 0.00000 0.00273 0.00277 0.52630 X8 -4.64318 0.00000 0.00000 0.00625 0.00661 -4.63657 Y8 -1.99760 0.00000 0.00000 0.00364 0.00341 -1.99419 Z8 2.41445 -0.00001 0.00000 0.00102 0.00105 2.41549 X9 -3.02837 0.00000 0.00000 0.00044 0.00048 -3.02789 Y9 -4.43731 0.00000 0.00000 0.00045 0.00023 -4.43708 Z9 -0.39001 0.00000 0.00000 0.00027 0.00010 -0.38990 X10 -3.34181 0.00000 0.00000 -0.00169 -0.00181 -3.34362 Y10 -4.87447 0.00000 0.00000 0.00155 0.00141 -4.87306 Z10 -2.38965 0.00000 0.00000 0.00036 0.00021 -2.38944 X11 -0.42572 0.00000 0.00000 0.00129 0.00141 -0.42431 Y11 -3.24963 0.00000 0.00000 -0.00108 -0.00144 -3.25107 Z11 -0.09735 0.00000 0.00000 -0.00131 -0.00162 -0.09897 X12 1.81107 0.00000 0.00000 0.00028 0.00027 1.81134 Y12 -4.90409 0.00000 0.00000 -0.00115 -0.00159 -4.90568 Z12 -0.82394 0.00000 0.00000 -0.00414 -0.00466 -0.82860 X13 1.35439 0.00000 0.00000 -0.00085 -0.00103 1.35336 Y13 -6.02766 0.00000 0.00000 0.00054 0.00018 -6.02748 Z13 -2.49324 0.00000 0.00000 -0.00499 -0.00551 -2.49875 X14 3.81545 0.00000 0.00000 0.00044 0.00047 3.81592 Y14 -2.97080 0.00000 0.00000 -0.00097 -0.00149 -2.97229 Z14 -1.54468 0.00000 0.00000 -0.00337 -0.00397 -1.54865 X15 5.30879 0.00000 0.00000 -0.00021 -0.00030 5.30849 Y15 -3.71590 0.00000 0.00000 -0.00029 -0.00084 -3.71674 Z15 -2.72889 0.00000 0.00000 -0.00468 -0.00541 -2.73430 X16 2.22067 0.00000 0.00000 0.00027 0.00030 2.22097 Y16 -1.01179 0.00000 0.00000 0.00055 0.00015 -1.01163 Z16 -2.91847 0.00000 0.00000 -0.00099 -0.00142 -2.91989 X17 1.98410 0.00000 0.00000 -0.00067 -0.00081 1.98328 Y17 -1.74032 0.00000 0.00000 0.00227 0.00195 -1.73838 Z17 -4.83699 0.00000 0.00000 -0.00156 -0.00199 -4.83898 X18 2.94527 0.00000 0.00000 0.00098 0.00112 2.94640 Y18 1.75285 0.00000 0.00000 0.00059 0.00017 1.75302 Z18 -3.09543 0.00000 0.00000 0.00121 0.00082 -3.09462 X19 2.02682 0.00000 0.00000 0.00185 0.00193 2.02874 Y19 2.54910 0.00000 0.00000 0.00206 0.00173 2.55083 Z19 -4.75553 0.00000 0.00000 0.00137 0.00107 -4.75446 X20 4.97376 0.00000 0.00000 0.00114 0.00129 4.97505 Y20 1.98890 0.00000 0.00000 0.00025 -0.00027 1.98863 Z20 -3.33207 0.00000 0.00000 0.00218 0.00166 -3.33041 X21 2.06936 0.00000 0.00000 0.00049 0.00088 2.07024 Y21 3.27657 0.00000 0.00000 -0.00071 -0.00117 3.27541 Z21 -0.77805 0.00000 0.00000 0.00199 0.00171 -0.77634 X22 3.41331 0.00000 0.00000 -0.00044 0.00004 3.41335 Y22 3.09145 0.00000 0.00000 -0.00226 -0.00283 3.08862 Z22 0.75533 0.00000 0.00000 0.00273 0.00235 0.75768 X23 -0.19696 0.00000 0.00000 0.00072 0.00083 -0.19613 Y23 -1.07035 0.00000 0.00000 -0.00009 -0.00041 -1.07076 Z23 -1.70534 0.00000 0.00000 -0.00009 -0.00035 -1.70569 X24 -0.21086 0.00000 0.00000 0.00311 0.00340 -0.20747 Y24 -2.63552 0.00000 0.00000 -0.00244 -0.00287 -2.63839 Z24 1.87050 0.00000 0.00000 -0.00111 -0.00142 1.86908 X25 -0.55313 0.00000 0.00000 -0.00166 -0.00120 -0.55432 Y25 1.19315 0.00000 0.00000 -0.00005 -0.00046 1.19269 Z25 1.72131 0.00000 0.00000 0.00017 0.00000 1.72132 X26 -5.29256 0.00000 0.00000 0.00028 0.00045 -5.29211 Y26 -0.61397 0.00001 0.00000 -0.00005 -0.00014 -0.61411 Z26 -1.17854 0.00000 0.00000 0.00068 0.00080 -1.17774 X27 -7.70057 0.00001 0.00000 0.00230 0.00244 -7.69812 Y27 -3.98774 0.00001 0.00000 0.00282 0.00279 -3.98496 Z27 0.65309 0.00002 0.00000 0.00922 0.00940 0.66249 X28 -7.69677 0.00000 0.00000 0.00413 0.00429 -7.69248 Y28 -5.51314 0.00000 0.00000 0.00543 0.00536 -5.50778 Z28 2.03586 0.00001 0.00000 0.01221 0.01234 2.04820 X29 -9.14252 -0.00001 0.00000 0.00352 0.00377 -9.13876 Y29 -2.63068 0.00000 0.00000 0.00428 0.00430 -2.62639 Z29 1.21503 0.00000 0.00000 0.00912 0.00944 1.22447 X30 -8.21126 -0.00001 0.00000 -0.00086 -0.00088 -8.21215 Y30 -4.75233 -0.00001 0.00000 -0.00033 -0.00028 -4.75261 Z30 -1.19298 -0.00003 0.00000 0.01109 0.01128 -1.18169 X31 -7.61888 0.00000 0.00000 0.00046 0.00082 -7.61806 Y31 3.25705 0.00000 0.00000 -0.00011 -0.00009 3.25696 Z31 -1.10430 0.00000 0.00000 -0.00446 -0.00406 -1.10837 X32 -9.29954 0.00000 0.00000 0.00010 0.00046 -9.29909 Y32 2.25438 0.00000 0.00000 0.00027 0.00035 2.25473 Z32 -0.46993 0.00000 0.00000 -0.00469 -0.00420 -0.47413 X33 -7.67246 0.00000 0.00000 -0.00020 0.00030 -7.67215 Y33 5.17391 0.00000 0.00000 0.00048 0.00048 5.17439 Z33 -0.35214 0.00000 0.00000 -0.00614 -0.00568 -0.35782 X34 -7.65307 0.00000 0.00000 0.00185 0.00207 -7.65100 Y34 3.35877 0.00000 0.00000 -0.00179 -0.00170 3.35707 Z34 -3.16298 0.00001 0.00000 -0.00455 -0.00415 -3.16712 X35 -2.91970 0.00000 0.00000 0.00026 0.00030 -2.91941 Y35 -6.66589 0.00000 0.00000 -0.00025 -0.00052 -6.66641 Z35 1.07843 -0.00001 0.00000 -0.00082 -0.00106 1.07737 X36 -4.27441 0.00000 0.00000 -0.00119 -0.00123 -4.27564 Y36 -7.76527 0.00000 0.00000 0.00105 0.00085 -7.76441 Z36 0.60299 0.00000 0.00000 -0.00006 -0.00024 0.60275 X37 2.10188 0.00000 0.00000 0.00221 0.00269 2.10457 Y37 6.56453 0.00000 0.00000 -0.00011 -0.00054 6.56399 Z37 -1.63205 0.00000 0.00000 0.00403 0.00384 -1.62821 X38 2.38809 0.00000 0.00000 0.00077 0.00080 2.38889 Y38 -6.17199 0.00000 0.00000 -0.00270 -0.00322 -6.17521 Z38 0.67845 0.00000 0.00000 -0.00566 -0.00625 0.67220 X39 5.56022 0.00000 0.00000 0.00209 0.00239 5.56261 Y39 -1.68488 0.00000 0.00000 -0.00361 -0.00430 -1.68918 Z39 1.47053 0.00000 0.00000 -0.00314 -0.00382 1.46671 X40 -0.81721 -0.00002 0.00000 -0.00457 -0.00383 -0.82105 Y40 5.02371 0.00000 0.00000 0.00041 -0.00002 5.02368 Z40 3.12397 -0.00002 0.00000 -0.00073 -0.00075 3.12321 X41 0.34345 -0.00001 0.00000 -0.00857 -0.00771 0.33574 Y41 4.21640 0.00001 0.00000 0.00055 -0.00002 4.21638 Z41 5.42832 0.00002 0.00000 0.00173 0.00160 5.42992 X42 2.36935 0.00004 0.00000 -0.00744 -0.00661 2.36274 Y42 3.93106 0.00000 0.00000 0.00213 0.00148 3.93254 Z42 5.18505 -0.00001 0.00000 0.00537 0.00509 5.19014 X43 0.00761 0.00000 0.00000 -0.01267 -0.01163 -0.00402 Y43 5.61771 0.00000 0.00000 0.00011 -0.00048 5.61722 Z43 6.89486 0.00001 0.00000 0.00137 0.00131 6.89617 X44 -0.55158 -0.00002 0.00000 -0.00853 -0.00771 -0.55929 Y44 2.44711 -0.00003 0.00000 -0.00051 -0.00105 2.44606 Z44 5.96331 0.00002 0.00000 0.00002 -0.00011 5.96320 X45 -0.13542 0.00001 0.00000 -0.00224 -0.00146 -0.13688 Y45 6.63392 0.00001 0.00000 -0.00035 -0.00081 6.63311 Z45 2.62374 -0.00001 0.00000 -0.00035 -0.00038 2.62336 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012339 0.001800 NO RMS Displacement 0.003228 0.001200 NO Predicted change in Energy=-6.412694D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269012 1.310461 0.077910 2 6 0 -1.524971 1.714654 -0.598463 3 1 0 -1.400715 1.557937 -1.672506 4 1 0 -1.638646 2.791167 -0.471855 5 6 0 -2.785567 0.996119 -0.113746 6 1 0 -2.779457 0.970153 0.980257 7 6 0 -2.724787 -1.413830 0.278506 8 1 0 -2.453569 -1.055282 1.278224 9 6 0 -1.602289 -2.348003 -0.206328 10 1 0 -1.769370 -2.578714 -1.264436 11 6 0 -0.224535 -1.720391 -0.052370 12 6 0 0.958521 -2.595975 -0.438474 13 1 0 0.716167 -3.189607 -1.322284 14 6 0 2.019299 -1.572867 -0.819510 15 1 0 2.809131 -1.966812 -1.446927 16 6 0 1.175287 -0.535333 -1.545138 17 1 0 1.049508 -0.919910 -2.560680 18 6 0 1.559166 0.927658 -1.637600 19 1 0 1.073565 1.349839 -2.515952 20 1 0 2.632683 1.052339 -1.762377 21 6 0 1.095523 1.733270 -0.410820 22 1 0 1.806266 1.634429 0.400949 23 8 0 -0.103789 -0.566623 -0.902611 24 1 0 -0.109787 -1.396177 0.989076 25 1 0 -0.293336 0.631145 0.910881 26 8 0 -2.800464 -0.324973 -0.623236 27 6 0 -4.073672 -2.108749 0.350573 28 1 0 -4.070685 -2.914592 1.083859 29 1 0 -4.836022 -1.389823 0.647962 30 1 0 -4.345682 -2.514975 -0.625325 31 6 0 -4.031301 1.723512 -0.586522 32 1 0 -4.920864 1.193154 -0.250901 33 1 0 -4.059928 2.738172 -0.189348 34 1 0 -4.048734 1.776484 -1.675969 35 8 0 -1.544883 -3.527713 0.570119 36 1 0 -2.262573 -4.108751 0.318962 37 17 0 1.113690 3.473511 -0.861609 38 1 0 1.264149 -3.267779 0.355711 39 35 0 2.943608 -0.893876 0.776148 40 8 0 -0.434479 2.658419 1.652734 41 6 0 0.177667 2.231211 2.873390 42 1 0 1.250308 2.081012 2.746503 43 1 0 -0.002127 2.972507 3.649296 44 1 0 -0.295965 1.294400 3.155590 45 1 0 -0.072436 3.510090 1.388222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482661 0.000000 3 H 2.099036 1.092506 0.000000 4 H 2.090604 1.089877 1.737536 0.000000 5 C 2.543343 1.529819 2.159443 2.160062 0.000000 6 H 2.689307 2.149506 3.046896 2.593486 1.094328 7 C 3.673259 3.463530 3.793550 4.407351 2.442419 8 H 3.436536 3.472289 4.079733 4.303724 2.501209 9 C 3.904200 4.082270 4.176923 5.146153 3.548503 10 H 4.379343 4.351581 4.173046 5.429631 3.890524 11 C 3.033977 3.713339 3.841312 4.746560 3.733910 12 C 4.127195 4.977434 4.933946 5.980610 5.198730 13 H 4.814741 5.440440 5.209897 6.483674 5.589545 14 C 3.788841 4.839267 4.714449 5.704929 5.494045 15 H 4.747696 5.749568 5.495230 6.585731 6.469698 16 C 2.850832 3.640059 3.321715 4.487288 4.481361 17 H 3.698000 4.173627 3.596132 5.036015 4.936239 18 C 2.536090 3.348294 3.026444 3.880416 4.604729 19 H 2.920991 3.249961 2.622359 3.689424 4.559454 20 H 3.445740 4.368003 4.065957 4.788864 5.663796 21 C 1.509828 2.627270 2.802463 2.932328 3.961629 22 H 2.125109 3.478850 3.819659 3.737278 4.664470 23 O 2.124186 2.704901 2.605478 3.717000 3.202563 24 H 2.860326 3.768327 4.180587 4.691010 3.754876 25 H 1.075129 2.229133 2.959581 2.896120 2.719243 26 O 3.094268 2.405737 2.570140 3.329124 1.416011 27 C 5.122575 4.692009 4.968112 5.533074 3.393378 28 H 5.771977 5.544437 5.893200 6.394587 4.287125 29 H 5.336110 4.706847 5.086768 5.381253 3.236863 30 H 5.634513 5.083984 5.134008 5.958753 3.876010 31 C 3.842772 2.506374 2.850748 2.622563 1.518048 32 H 4.664933 3.453238 3.813854 3.657242 2.148750 33 H 4.059659 2.764231 3.265598 2.438284 2.159736 34 H 4.192799 2.744853 2.657025 2.878888 2.155250 35 O 5.027728 5.371070 5.560036 6.404900 4.740467 36 H 5.779295 5.941192 6.067957 6.973058 5.149802 37 Cl 2.733743 3.182037 3.263312 2.862317 4.679848 38 H 4.836118 5.789151 5.873899 6.769187 5.899272 39 Br 3.958228 5.353707 5.557017 6.011165 6.098151 40 O 2.079528 2.673528 3.633441 2.445714 3.378063 41 C 2.976913 3.901227 4.858988 3.847493 4.385110 42 H 3.165986 4.361787 5.179688 4.382716 5.064218 43 H 3.948217 4.684518 5.681429 4.437900 5.080761 44 H 3.077840 3.972403 4.959883 4.147464 4.120151 45 H 2.567865 3.046370 3.865654 2.535695 3.992122 6 7 8 9 10 6 H 0.000000 7 C 2.485722 0.000000 8 H 2.073010 1.096153 0.000000 9 C 3.715356 1.538748 2.144691 0.000000 10 H 4.318956 2.156490 3.042054 1.095781 0.000000 11 C 3.851360 2.540615 2.679822 1.521778 2.142974 12 C 5.357476 3.934246 4.118635 2.583241 2.850246 13 H 5.901244 4.189998 4.622252 2.707193 2.560162 14 C 5.721378 4.872092 4.967387 3.754028 3.945085 15 H 6.763823 5.822986 5.996112 4.598372 4.622813 16 C 4.927891 4.394089 4.627128 3.576746 3.595164 17 H 5.547210 4.748709 5.198755 3.822885 3.518231 18 C 5.067409 5.244644 5.341922 4.772138 4.849026 19 H 5.216649 5.465743 5.711484 5.115525 5.008203 20 H 6.067954 6.240969 6.289459 5.649656 5.728051 21 C 4.187232 4.997417 4.819226 4.896611 5.246854 22 H 4.669659 5.462354 5.113741 5.277006 5.771416 23 O 3.614703 2.997071 3.242884 2.429738 2.636965 24 H 3.567454 2.709880 2.386029 2.136007 3.038244 25 H 2.510087 3.239410 2.765065 3.440470 4.148960 26 O 2.061306 1.415794 2.066212 2.387904 2.560007 27 C 3.398696 1.519077 2.143609 2.544624 2.852880 28 H 4.095027 2.170788 2.471816 2.842284 3.305049 29 H 3.147915 2.143452 2.487012 3.479216 3.804613 30 H 4.144523 2.157946 3.055207 2.780223 2.655166 31 C 2.142303 3.506874 3.699757 4.756246 4.907651 32 H 2.480142 3.449549 3.671679 4.853320 5.018581 33 H 2.476585 4.386411 4.373150 5.648845 5.888272 34 H 3.052339 3.968742 4.392118 5.015609 4.932809 35 O 4.682220 2.438384 2.727644 1.413465 2.077640 36 H 5.147790 2.734571 3.206297 1.952470 2.256416 37 Cl 4.981553 6.318218 6.149324 6.457241 6.715931 38 H 5.890744 4.399397 4.423528 3.062407 3.507409 39 Br 6.022436 5.713905 5.422882 4.872876 5.405074 40 O 2.966713 4.870033 4.243649 5.466640 6.141610 41 C 3.730791 5.333291 4.502110 5.798458 6.636862 42 H 4.537911 5.840060 5.070590 6.039262 6.849754 43 H 4.341284 6.165635 5.277749 6.762705 7.621283 44 H 3.317369 4.638027 3.701455 5.126020 6.058759 45 H 3.734392 5.701879 5.150196 6.261014 6.854905 11 12 13 14 15 11 C 0.000000 12 C 1.521626 0.000000 13 H 2.157822 1.091904 0.000000 14 C 2.375932 1.522231 2.136535 0.000000 15 H 3.347931 2.199450 2.427193 1.082904 0.000000 16 C 2.364787 2.349029 2.702892 1.521633 2.174448 17 H 2.924991 2.705778 2.606965 2.097265 2.330821 18 C 3.564647 3.770235 4.214493 2.670884 3.158596 19 H 4.144950 4.460785 4.707350 3.509208 3.892965 20 H 4.333111 4.226788 4.675557 2.856038 3.040711 21 C 3.714675 4.331501 5.020896 3.457012 4.207206 22 H 3.947716 4.395409 5.237286 3.438263 4.170051 23 O 1.438287 2.337134 2.780017 2.350943 3.277486 24 H 1.096764 2.149115 3.039897 2.799144 3.844453 25 H 2.542107 3.715132 4.539192 3.633208 4.683369 26 O 2.984709 4.395629 4.589279 4.982557 5.902682 27 C 3.889607 5.116928 5.187413 6.227403 7.115063 28 H 4.184495 5.264212 5.364616 6.520041 7.391552 29 H 4.676062 6.017631 6.160186 7.013016 7.947946 30 H 4.235977 5.308112 5.153949 6.437255 7.222664 31 C 5.161129 6.601380 6.871574 6.894212 7.819866 32 H 5.530250 6.997132 7.220289 7.492666 8.436154 33 H 5.882839 7.328030 7.696310 7.479249 8.420354 34 H 5.430351 6.761834 6.891403 6.983745 7.816332 35 O 2.323193 2.855246 2.967803 4.296031 5.046021 36 H 3.161606 3.638358 3.522983 5.105022 5.781735 37 Cl 5.424236 6.086197 6.690844 5.127167 5.728372 38 H 2.185661 1.084185 1.766935 2.196388 2.707210 39 Br 3.377380 2.883230 3.825610 1.965071 2.472112 40 O 4.703768 5.824281 6.661390 5.480583 6.443731 41 C 4.933255 5.905921 6.875968 5.612498 6.573671 42 H 4.945656 5.665988 6.679802 5.163199 6.033213 43 H 5.981228 6.974289 7.950107 6.687063 7.633579 44 H 4.402849 5.442982 6.417327 5.420617 6.438967 45 H 5.427373 6.456294 7.270123 5.923335 6.807199 16 17 18 19 20 16 C 0.000000 17 H 1.093181 0.000000 18 C 1.515341 2.127284 0.000000 19 H 2.122899 2.270317 1.088828 0.000000 20 H 2.166080 2.652074 1.087913 1.757051 0.000000 21 C 2.537637 3.415169 1.539144 2.139879 2.157136 22 H 2.982156 3.983537 2.171696 3.020952 2.387839 23 O 1.431731 2.050389 2.353403 2.768006 3.293709 24 H 2.968957 3.764513 3.883946 4.607184 4.592044 25 H 3.090235 4.032460 3.164560 3.758740 3.985637 26 O 4.086655 4.350853 4.648053 4.625524 5.719591 27 C 5.798355 6.011298 6.700855 6.831753 7.709231 28 H 6.331881 6.593769 7.339240 7.589948 8.292934 29 H 6.455670 6.719796 7.175859 7.241500 8.219213 30 H 5.936846 5.949614 6.909679 6.919502 7.919356 31 C 5.755857 6.058019 5.743820 5.470100 6.800132 32 H 6.467285 6.741325 6.632060 6.410007 7.704575 33 H 6.321509 6.716481 6.078620 5.804594 7.078665 34 H 5.714194 5.834837 5.671906 5.208219 6.721100 35 O 4.563768 4.830467 5.861697 6.338030 6.623404 36 H 5.297459 5.425028 6.618100 6.997340 7.411637 37 Cl 4.067166 4.710956 2.698514 2.692294 2.996798 38 H 3.329771 3.750186 4.654247 5.441062 5.002260 39 Br 2.940048 3.837019 3.325786 4.401050 3.213805 40 O 4.797685 5.723592 4.218584 4.622177 4.863122 41 C 5.307768 6.341828 4.894571 5.533937 5.376540 42 H 5.026834 6.100167 4.543784 5.315946 4.826917 43 H 6.377569 7.404096 5.879652 6.465326 6.317870 44 H 5.254460 6.276082 5.152736 5.834816 5.729047 45 H 5.150424 6.039659 4.299614 4.606797 4.825400 21 22 23 24 25 21 C 0.000000 22 H 1.083464 0.000000 23 O 2.640022 3.192524 0.000000 24 H 3.633994 3.633417 2.065593 0.000000 25 H 2.211448 2.382212 2.181589 2.037115 0.000000 26 O 4.411371 5.109811 2.721856 3.314629 3.090852 27 C 6.485476 6.970479 4.439436 4.077724 4.702329 28 H 7.108191 7.463143 5.019490 4.243028 5.183680 29 H 6.786601 7.302541 5.047372 4.738533 4.978899 30 H 6.906541 7.491145 4.676176 4.669134 5.355325 31 C 5.129843 5.921167 4.557410 5.252927 4.172273 32 H 6.042699 6.773028 5.169696 5.602557 4.804124 33 H 5.257143 5.998244 5.203985 5.838248 4.453907 34 H 5.297721 6.214080 4.653045 5.716952 4.701767 35 O 5.967573 6.156828 3.607457 2.603551 4.356442 36 H 6.777802 7.038912 4.324264 3.527266 5.166709 37 Cl 1.797771 2.335795 4.219790 5.351242 3.633248 38 H 5.062261 4.932299 3.278851 2.406604 4.235041 39 Br 3.424355 2.797614 3.494561 3.101751 3.580733 40 O 2.730395 2.763414 4.127958 4.121360 2.163355 41 C 3.446221 3.020174 4.708002 4.097708 2.575558 42 H 3.180183 2.451560 4.707396 4.126650 2.802580 43 H 4.384642 3.951265 5.766770 5.116029 3.614650 44 H 3.853326 3.481816 4.468707 3.459429 2.340648 45 H 2.785277 2.832373 4.676376 4.922618 2.926599 26 27 28 29 30 26 O 0.000000 27 C 2.398170 0.000000 28 H 3.351680 1.089541 0.000000 29 H 2.625518 1.089253 1.760871 0.000000 30 H 2.680263 1.091506 1.776690 1.768519 0.000000 31 C 2.390105 3.945398 4.929881 3.444471 4.250307 32 H 2.634282 3.461513 4.402041 2.736225 3.771107 33 H 3.340265 4.876920 5.794386 4.282961 5.278947 34 H 2.661306 4.382069 5.442731 4.005744 4.428166 35 O 3.641170 2.907994 2.649438 3.925332 3.209237 36 H 3.936246 2.698348 2.297901 3.758117 2.787677 37 Cl 5.459479 7.716200 8.454020 7.831341 8.106944 38 H 5.112681 5.462206 5.395868 6.389382 5.744505 39 Br 5.939384 7.134370 7.306044 7.796476 7.597752 40 O 4.436051 6.137201 6.678627 6.063944 6.873941 41 C 5.256399 6.578278 6.908705 6.572785 7.431553 42 H 5.792465 7.186051 7.485546 7.313958 7.987955 43 H 6.079358 7.299193 7.602142 7.169691 8.200690 44 H 4.813980 5.806945 6.021312 5.839980 6.723605 45 H 5.118184 6.975526 7.573320 6.873783 7.656136 31 32 33 34 35 31 C 0.000000 32 H 1.088689 0.000000 33 H 1.090001 1.769768 0.000000 34 H 1.090874 1.769662 1.770597 0.000000 35 O 5.924142 5.861562 6.794377 6.280819 0.000000 36 H 6.161460 5.958309 7.097127 6.465765 0.956956 37 Cl 5.441425 6.479880 5.268680 5.494880 7.624632 38 H 7.337750 7.649986 8.044521 7.602567 2.829169 39 Br 7.573437 8.201247 7.948174 7.876328 5.208272 40 O 4.338831 5.089055 4.067371 4.992085 6.377561 41 C 5.472126 6.069084 5.253055 6.226228 6.437193 42 H 6.255578 6.917809 6.103252 6.908751 6.633818 43 H 5.977992 6.524692 5.590693 6.794406 7.356242 44 H 5.304741 5.744921 5.238368 6.136745 5.612240 45 H 4.771173 5.618022 4.357141 5.310895 7.236579 36 37 38 39 40 36 H 0.000000 37 Cl 8.383532 0.000000 38 H 3.625790 6.851970 0.000000 39 Br 6.135859 5.010481 2.938157 0.000000 40 O 7.135507 3.063188 6.299795 4.979826 0.000000 41 C 7.257754 4.045945 6.144757 4.670656 1.430815 42 H 7.519738 3.869908 5.858808 3.949622 2.090032 43 H 8.145242 4.673790 7.168844 5.646348 2.066843 44 H 6.411556 4.782629 5.575550 4.576585 2.034283 45 H 7.999173 2.543614 6.985130 5.372716 0.962490 41 42 43 44 45 41 C 0.000000 42 H 1.090514 0.000000 43 H 1.088060 1.782805 0.000000 44 H 1.087004 1.782434 1.773733 0.000000 45 H 1.975806 2.374204 2.325166 2.843033 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018854 1.311185 0.077699 2 6 0 -1.214006 1.928155 -0.546196 3 1 0 -1.158759 1.765923 -1.625176 4 1 0 -1.140554 3.006884 -0.409151 5 6 0 -2.557919 1.424983 -0.016045 6 1 0 -2.514634 1.385055 1.076698 7 6 0 -2.887458 -0.965713 0.359964 8 1 0 -2.522092 -0.669824 1.350170 9 6 0 -1.956875 -2.068672 -0.174118 10 1 0 -2.200430 -2.255264 -1.226069 11 6 0 -0.488506 -1.682518 -0.071247 12 6 0 0.515318 -2.739059 -0.508743 13 1 0 0.143353 -3.272939 -1.385595 14 6 0 1.717437 -1.903442 -0.925683 15 1 0 2.405528 -2.416406 -1.586046 16 6 0 1.032478 -0.730492 -1.611530 17 1 0 0.805413 -1.076198 -2.623447 18 6 0 1.652573 0.648590 -1.710889 19 1 0 1.211627 1.156768 -2.566967 20 1 0 2.726256 0.593280 -1.877322 21 6 0 1.377680 1.505475 -0.462231 22 1 0 2.092128 1.279162 0.320227 23 8 0 -0.208332 -0.554997 -0.919109 24 1 0 -0.281449 -1.394784 0.966650 25 1 0 -0.125098 0.635450 0.907155 26 8 0 -2.813628 0.131330 -0.531954 27 6 0 -4.330081 -1.425804 0.481417 28 1 0 -4.434442 -2.229630 1.209477 29 1 0 -4.949131 -0.593057 0.812753 30 1 0 -4.703321 -1.768851 -0.485224 31 6 0 -3.681027 2.356378 -0.435096 32 1 0 -4.633540 1.978404 -0.067540 33 1 0 -3.523879 3.356601 -0.031412 34 1 0 -3.730762 2.424769 -1.522688 35 8 0 -2.068713 -3.250698 0.592818 36 1 0 -2.882744 -3.700272 0.366983 37 17 0 1.670399 3.223462 -0.903612 38 1 0 0.733891 -3.462160 0.268951 39 35 0 2.802594 -1.408253 0.635959 40 8 0 0.104220 2.648562 1.665375 41 6 0 0.682004 2.110078 2.858452 42 1 0 1.708625 1.783960 2.688402 43 1 0 0.658784 2.861518 3.645009 44 1 0 0.068994 1.262429 3.153899 45 1 0 0.593693 3.430748 1.391537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780835 0.2288192 0.1553617 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.3760960740 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3293147829 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000080 0.000235 -0.001029 Ang= 0.12 deg. 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= 23185200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2423 1022. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2122 502. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703752 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002219 0.000010397 0.000001702 2 6 -0.000005751 0.000002558 0.000006456 3 1 -0.000003121 -0.000001177 -0.000001496 4 1 0.000001291 -0.000002917 0.000002301 5 6 0.000004977 0.000012638 -0.000005503 6 1 0.000006421 0.000001770 0.000020174 7 6 -0.000033953 -0.000019147 -0.000014326 8 1 -0.000004224 0.000007088 0.000007872 9 6 -0.000007000 -0.000002142 0.000005217 10 1 0.000000409 -0.000000091 0.000003280 11 6 0.000003938 0.000004810 -0.000002445 12 6 0.000002880 0.000004291 -0.000000962 13 1 -0.000002666 0.000001475 0.000000926 14 6 0.000004181 0.000002639 -0.000003739 15 1 -0.000009293 0.000004061 0.000008522 16 6 0.000002740 0.000008886 -0.000005907 17 1 0.000001262 0.000006735 0.000010195 18 6 -0.000006315 0.000005609 0.000000530 19 1 0.000005597 -0.000003634 0.000011933 20 1 -0.000000942 -0.000000117 -0.000000380 21 6 0.000008370 0.000000726 0.000000038 22 1 -0.000007372 -0.000001793 -0.000011869 23 8 -0.000000143 -0.000002545 -0.000002756 24 1 0.000001476 0.000007561 0.000007562 25 1 0.000007010 -0.000005992 -0.000005178 26 8 0.000001815 -0.000015288 -0.000011658 27 6 0.000000957 -0.000012865 -0.000041971 28 1 0.000004105 0.000005420 -0.000026132 29 1 0.000018463 -0.000007071 -0.000011406 30 1 0.000003124 0.000014210 0.000059574 31 6 -0.000014129 -0.000006664 -0.000004709 32 1 0.000008743 0.000004075 -0.000003822 33 1 0.000000862 0.000011649 0.000008192 34 1 -0.000003265 -0.000001660 -0.000001586 35 8 -0.000030133 -0.000029699 -0.000020408 36 1 0.000037693 0.000024541 0.000017024 37 17 -0.000001155 -0.000015997 0.000010860 38 1 0.000000546 -0.000003745 0.000005537 39 35 -0.000008726 0.000001527 -0.000010860 40 8 0.000052831 -0.000021874 0.000058165 41 6 0.000041254 -0.000053993 -0.000014931 42 1 -0.000126252 0.000007954 0.000022231 43 1 0.000013443 -0.000021200 -0.000026428 44 1 0.000046228 0.000097078 -0.000050417 45 1 -0.000013956 -0.000018085 0.000010599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126252 RMS 0.000021305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 53 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00005 0.00021 0.00072 0.00114 Eigenvalues --- 0.00149 0.00213 0.00246 0.00290 0.00334 Eigenvalues --- 0.00353 0.00410 0.00466 0.00524 0.00601 Eigenvalues --- 0.00780 0.00844 0.00939 0.01089 0.01264 Eigenvalues --- 0.01369 0.01572 0.01764 0.01885 0.02167 Eigenvalues --- 0.02390 0.02551 0.02641 0.02873 0.03161 Eigenvalues --- 0.03210 0.03332 0.04047 0.04121 0.04250 Eigenvalues --- 0.04604 0.04916 0.04972 0.05036 0.05172 Eigenvalues --- 0.05379 0.05575 0.05665 0.05761 0.05927 Eigenvalues --- 0.06142 0.06155 0.06338 0.06430 0.06504 Eigenvalues --- 0.06846 0.07112 0.07404 0.07959 0.08259 Eigenvalues --- 0.09077 0.09297 0.09598 0.09896 0.10096 Eigenvalues --- 0.10529 0.10807 0.11246 0.11334 0.11792 Eigenvalues --- 0.12758 0.13057 0.13431 0.13449 0.14106 Eigenvalues --- 0.14854 0.14956 0.15839 0.16226 0.17503 Eigenvalues --- 0.18168 0.18543 0.19169 0.19279 0.19624 Eigenvalues --- 0.20964 0.23668 0.24148 0.25431 0.27692 Eigenvalues --- 0.29750 0.31012 0.32372 0.34584 0.35889 Eigenvalues --- 0.38183 0.40630 0.44460 0.49085 0.49858 Eigenvalues --- 0.51506 0.53050 0.57168 0.58531 0.61198 Eigenvalues --- 0.63563 0.65955 0.67488 0.68464 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76747 0.78919 Eigenvalues --- 0.80995 0.81013 0.81991 0.83605 0.84037 Eigenvalues --- 0.84204 0.84889 0.85433 0.86240 0.87439 Eigenvalues --- 0.87838 0.89081 0.91095 0.92021 0.93015 Eigenvalues --- 0.95585 0.98911 1.18615 1.20372 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54310 0.45149 -0.26652 -0.21850 -0.21148 Z43 Z45 X4 Z23 Z3 1 -0.19457 -0.16200 -0.14721 -0.13826 0.13126 RFO step: Lambda0=5.959917976D-10 Lambda=-4.89328589D-07. Linear search not attempted -- option 19 set. TrRot= -0.000186 0.000313 0.000107 -1.236881 -0.000088 1.236920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50836 0.00000 0.00000 0.00044 0.00016 -0.50820 Y1 2.47641 0.00001 0.00000 0.00032 0.00063 2.47704 Z1 0.14723 0.00000 0.00000 -0.00023 -0.00034 0.14689 X2 -2.88178 -0.00001 0.00000 -0.00037 -0.00064 -2.88242 Y2 3.24023 0.00000 0.00000 0.00025 0.00035 3.24058 Z2 -1.13093 0.00001 0.00000 0.00124 0.00099 -1.12994 X3 -2.64697 0.00000 0.00000 -0.00121 -0.00142 -2.64838 Y3 2.94408 0.00000 0.00000 0.00122 0.00117 2.94524 Z3 -3.16058 0.00000 0.00000 0.00097 0.00076 -3.15982 X4 -3.09659 0.00000 0.00000 -0.00069 -0.00105 -3.09764 Y4 5.27454 0.00000 0.00000 0.00009 0.00021 5.27475 Z4 -0.89168 0.00000 0.00000 0.00227 0.00185 -0.88983 X5 -5.26396 0.00000 0.00000 0.00021 -0.00004 -5.26400 Y5 1.88239 0.00001 0.00000 -0.00054 -0.00045 1.88194 Z5 -0.21495 -0.00001 0.00000 0.00157 0.00137 -0.21358 X6 -5.25241 0.00001 0.00000 0.00138 0.00107 -5.25135 Y6 1.83332 0.00000 0.00000 -0.00209 -0.00183 1.83149 Z6 1.85242 0.00002 0.00000 0.00160 0.00140 1.85382 X7 -5.14910 -0.00003 0.00000 -0.00192 -0.00202 -5.15112 Y7 -2.67175 -0.00002 0.00000 -0.00137 -0.00121 -2.67296 Z7 0.52630 -0.00001 0.00000 -0.00198 -0.00180 0.52450 X8 -4.63657 0.00000 0.00000 -0.00461 -0.00478 -4.64136 Y8 -1.99419 0.00001 0.00000 -0.00275 -0.00242 -1.99661 Z8 2.41549 0.00001 0.00000 -0.00072 -0.00058 2.41491 X9 -3.02789 -0.00001 0.00000 -0.00031 -0.00032 -3.02820 Y9 -4.43708 0.00000 0.00000 -0.00029 -0.00013 -4.43721 Z9 -0.38990 0.00001 0.00000 -0.00024 0.00015 -0.38976 X10 -3.34362 0.00000 0.00000 0.00128 0.00135 -3.34227 Y10 -4.87306 0.00000 0.00000 -0.00103 -0.00104 -4.87411 Z10 -2.38944 0.00000 0.00000 -0.00032 0.00010 -2.38934 X11 -0.42431 0.00000 0.00000 -0.00098 -0.00104 -0.42535 Y11 -3.25107 0.00000 0.00000 0.00092 0.00121 -3.24986 Z11 -0.09897 0.00000 0.00000 0.00096 0.00132 -0.09764 X12 1.81134 0.00000 0.00000 -0.00022 -0.00020 1.81115 Y12 -4.90568 0.00000 0.00000 0.00092 0.00124 -4.90445 Z12 -0.82860 0.00000 0.00000 0.00322 0.00379 -0.82480 X13 1.35336 0.00000 0.00000 0.00065 0.00077 1.35413 Y13 -6.02748 0.00000 0.00000 -0.00046 -0.00030 -6.02779 Z13 -2.49875 0.00000 0.00000 0.00393 0.00458 -2.49418 X14 3.81592 0.00000 0.00000 -0.00033 -0.00036 3.81556 Y14 -2.97229 0.00000 0.00000 0.00074 0.00107 -2.97122 Z14 -1.54865 0.00000 0.00000 0.00257 0.00303 -1.54562 X15 5.30849 -0.00001 0.00000 0.00014 0.00018 5.30867 Y15 -3.71674 0.00000 0.00000 0.00016 0.00045 -3.71629 Z15 -2.73430 0.00001 0.00000 0.00361 0.00418 -2.73011 X16 2.22097 0.00000 0.00000 -0.00014 -0.00021 2.22076 Y16 -1.01163 0.00001 0.00000 -0.00045 -0.00030 -1.01193 Z16 -2.91989 -0.00001 0.00000 0.00067 0.00092 -2.91896 X17 1.98328 0.00000 0.00000 0.00058 0.00060 1.98388 Y17 -1.73838 0.00001 0.00000 -0.00183 -0.00185 -1.74023 Z17 -4.83898 0.00001 0.00000 0.00115 0.00146 -4.83753 X18 2.94640 -0.00001 0.00000 -0.00062 -0.00078 2.94561 Y18 1.75302 0.00001 0.00000 -0.00052 -0.00035 1.75267 Z18 -3.09462 0.00000 0.00000 -0.00111 -0.00106 -3.09568 X19 2.02874 0.00001 0.00000 -0.00127 -0.00141 2.02733 Y19 2.55083 0.00000 0.00000 -0.00167 -0.00168 2.54915 Z19 -4.75446 0.00001 0.00000 -0.00125 -0.00129 -4.75575 X20 4.97505 0.00000 0.00000 -0.00074 -0.00090 4.97415 Y20 1.98863 0.00000 0.00000 -0.00031 -0.00008 1.98855 Z20 -3.33041 0.00000 0.00000 -0.00186 -0.00177 -3.33218 X21 2.07024 0.00001 0.00000 -0.00021 -0.00050 2.06974 Y21 3.27541 0.00000 0.00000 0.00052 0.00084 3.27625 Z21 -0.77634 0.00000 0.00000 -0.00175 -0.00186 -0.77819 X22 3.41335 -0.00001 0.00000 0.00044 0.00011 3.41346 Y22 3.08862 0.00000 0.00000 0.00160 0.00211 3.09073 Z22 0.75768 -0.00001 0.00000 -0.00231 -0.00237 0.75532 X23 -0.19613 0.00000 0.00000 -0.00050 -0.00060 -0.19673 Y23 -1.07076 0.00000 0.00000 0.00011 0.00028 -1.07049 Z23 -1.70569 0.00000 0.00000 -0.00004 0.00015 -1.70554 X24 -0.20747 0.00000 0.00000 -0.00240 -0.00254 -0.21000 Y24 -2.63839 0.00001 0.00000 0.00204 0.00250 -2.63590 Z24 1.86908 0.00001 0.00000 0.00078 0.00110 1.87018 X25 -0.55432 0.00001 0.00000 0.00143 0.00115 -0.55317 Y25 1.19269 -0.00001 0.00000 0.00019 0.00062 1.19331 Z25 1.72132 -0.00001 0.00000 -0.00031 -0.00032 1.72099 X26 -5.29211 0.00000 0.00000 -0.00019 -0.00032 -5.29243 Y26 -0.61411 -0.00002 0.00000 0.00012 0.00013 -0.61398 Z26 -1.17774 -0.00001 0.00000 -0.00039 -0.00038 -1.17813 X27 -7.69812 0.00000 0.00000 -0.00165 -0.00170 -7.69982 Y27 -3.98496 -0.00001 0.00000 -0.00210 -0.00203 -3.98699 Z27 0.66249 -0.00004 0.00000 -0.00672 -0.00651 0.65598 X28 -7.69248 0.00000 0.00000 -0.00286 -0.00289 -7.69537 Y28 -5.50778 0.00001 0.00000 -0.00403 -0.00385 -5.51163 Z28 2.04820 -0.00003 0.00000 -0.00893 -0.00858 2.03961 X29 -9.13876 0.00002 0.00000 -0.00251 -0.00263 -9.14138 Y29 -2.62639 -0.00001 0.00000 -0.00318 -0.00312 -2.62951 Z29 1.22447 -0.00001 0.00000 -0.00658 -0.00652 1.21795 X30 -8.21215 0.00000 0.00000 0.00056 0.00060 -8.21155 Y30 -4.75261 0.00001 0.00000 0.00020 0.00010 -4.75252 Z30 -1.18169 0.00006 0.00000 -0.00805 -0.00779 -1.18948 X31 -7.61806 -0.00001 0.00000 -0.00032 -0.00060 -7.61865 Y31 3.25696 -0.00001 0.00000 0.00018 0.00011 3.25707 Z31 -1.10837 0.00000 0.00000 0.00388 0.00349 -1.10487 X32 -9.29909 0.00001 0.00000 0.00005 -0.00021 -9.29929 Y32 2.25473 0.00000 0.00000 -0.00030 -0.00039 2.25435 Z32 -0.47413 0.00000 0.00000 0.00399 0.00365 -0.47049 X33 -7.67215 0.00000 0.00000 0.00011 -0.00026 -7.67242 Y33 5.17439 0.00001 0.00000 -0.00036 -0.00037 5.17402 Z33 -0.35782 0.00001 0.00000 0.00541 0.00486 -0.35296 X34 -7.65100 0.00000 0.00000 -0.00143 -0.00166 -7.65265 Y34 3.35707 0.00000 0.00000 0.00169 0.00145 3.35852 Z34 -3.16712 0.00000 0.00000 0.00396 0.00357 -3.16355 X35 -2.91941 -0.00003 0.00000 -0.00003 0.00001 -2.91940 Y35 -6.66641 -0.00003 0.00000 0.00012 0.00041 -6.66600 Z35 1.07737 -0.00002 0.00000 0.00041 0.00099 1.07836 X36 -4.27564 0.00004 0.00000 0.00135 0.00144 -4.27420 Y36 -7.76441 0.00002 0.00000 -0.00106 -0.00086 -7.76528 Z36 0.60275 0.00002 0.00000 -0.00032 0.00031 0.60306 X37 2.10457 0.00000 0.00000 -0.00132 -0.00171 2.10286 Y37 6.56399 -0.00002 0.00000 0.00001 0.00027 6.56425 Z37 -1.62821 0.00001 0.00000 -0.00325 -0.00363 -1.63184 X38 2.38889 0.00000 0.00000 -0.00063 -0.00060 2.38830 Y38 -6.17521 0.00000 0.00000 0.00217 0.00264 -6.17257 Z38 0.67220 0.00001 0.00000 0.00446 0.00515 0.67734 X39 5.56261 -0.00001 0.00000 -0.00159 -0.00176 5.56086 Y39 -1.68918 0.00000 0.00000 0.00281 0.00346 -1.68572 Z39 1.46671 -0.00001 0.00000 0.00232 0.00273 1.46944 X40 -0.82105 0.00005 0.00000 0.00360 0.00313 -0.81792 Y40 5.02368 -0.00002 0.00000 -0.00002 0.00052 5.02420 Z40 3.12321 0.00006 0.00000 0.00021 -0.00012 3.12309 X41 0.33574 0.00004 0.00000 0.00530 0.00480 0.34054 Y41 4.21638 -0.00005 0.00000 -0.00075 0.00002 4.21640 Z41 5.42992 -0.00001 0.00000 -0.00123 -0.00146 5.42846 X42 2.36274 -0.00013 0.00000 0.00427 0.00378 2.36652 Y42 3.93254 0.00001 0.00000 -0.00342 -0.00259 3.92995 Z42 5.19014 0.00002 0.00000 -0.00332 -0.00347 5.18666 X43 -0.00402 0.00001 0.00000 0.00894 0.00834 0.00432 Y43 5.61722 -0.00002 0.00000 -0.00013 0.00076 5.61798 Z43 6.89617 -0.00003 0.00000 -0.00115 -0.00151 6.89466 X44 -0.55929 0.00005 0.00000 0.00384 0.00339 -0.55591 Y44 2.44606 0.00010 0.00000 0.00078 0.00157 2.44763 Z44 5.96320 -0.00005 0.00000 -0.00012 -0.00023 5.96297 X45 -0.13688 -0.00001 0.00000 0.00278 0.00226 -0.13463 Y45 6.63311 -0.00002 0.00000 0.00023 0.00076 6.63387 Z45 2.62336 0.00001 0.00000 0.00019 -0.00026 2.62310 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008585 0.001800 NO RMS Displacement 0.002359 0.001200 NO Predicted change in Energy=-2.282744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268929 1.310793 0.077729 2 6 0 -1.525312 1.714841 -0.597940 3 1 0 -1.401464 1.558556 -1.672105 4 1 0 -1.639202 2.791276 -0.470878 5 6 0 -2.785588 0.995880 -0.113022 6 1 0 -2.778893 0.969185 0.980998 7 6 0 -2.725857 -1.414469 0.277552 8 1 0 -2.456101 -1.056560 1.277915 9 6 0 -1.602456 -2.348072 -0.206250 10 1 0 -1.768654 -2.579266 -1.264386 11 6 0 -0.225083 -1.719752 -0.051671 12 6 0 0.958418 -2.595321 -0.436467 13 1 0 0.716575 -3.189767 -1.319862 14 6 0 2.019109 -1.572300 -0.817907 15 1 0 2.809227 -1.966575 -1.444714 16 6 0 1.175178 -0.535491 -1.544648 17 1 0 1.049824 -0.920888 -2.559909 18 6 0 1.558752 0.927474 -1.638162 19 1 0 1.072817 1.348952 -2.516637 20 1 0 2.632205 1.052297 -1.763315 21 6 0 1.095257 1.733716 -0.411803 22 1 0 1.806326 1.635544 0.399697 23 8 0 -0.104105 -0.566477 -0.902531 24 1 0 -0.111130 -1.394856 0.989659 25 1 0 -0.292727 0.631473 0.910711 26 8 0 -2.800633 -0.324905 -0.623438 27 6 0 -4.074570 -2.109825 0.347130 28 1 0 -4.072215 -2.916628 1.079316 29 1 0 -4.837412 -1.391475 0.644511 30 1 0 -4.345367 -2.514925 -0.629446 31 6 0 -4.031618 1.723567 -0.584674 32 1 0 -4.920973 1.192949 -0.248972 33 1 0 -4.060068 2.737975 -0.186776 34 1 0 -4.049610 1.777250 -1.674081 35 8 0 -1.544880 -3.527496 0.570643 36 1 0 -2.261809 -4.109209 0.319124 37 17 0 1.112786 3.473652 -0.863530 38 1 0 1.263832 -3.266384 0.358435 39 35 0 2.942679 -0.892043 0.777592 40 8 0 -0.432822 2.658692 1.652668 41 6 0 0.180205 2.231224 2.872616 42 1 0 1.252310 2.079641 2.744664 43 1 0 0.002286 2.972908 3.648495 44 1 0 -0.294173 1.295229 3.155467 45 1 0 -0.071241 3.510492 1.388085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482660 0.000000 3 H 2.099033 1.092518 0.000000 4 H 2.090561 1.089875 1.737546 0.000000 5 C 2.543448 1.529818 2.159431 2.160025 0.000000 6 H 2.689333 2.149537 3.046904 2.593618 1.094366 7 C 3.674707 3.464155 3.793949 4.407863 2.442519 8 H 3.439263 3.473595 4.080896 4.304816 2.501155 9 C 3.904643 4.082479 4.177424 5.146288 3.548311 10 H 4.379841 4.352323 4.174043 5.430390 3.891203 11 C 3.033623 3.712874 3.841482 4.746034 3.732908 12 C 4.126561 4.977196 4.934626 5.980321 5.197972 13 H 4.814512 5.440810 5.211213 6.484083 5.589387 14 C 3.788075 4.839070 4.715107 5.704776 5.493408 15 H 4.747001 5.749616 5.496197 6.585896 6.469273 16 C 2.850669 3.640452 3.322704 4.487883 4.481329 17 H 3.698194 4.174651 3.597867 5.037368 4.936764 18 C 2.536066 3.348650 3.026928 3.881136 4.604782 19 H 2.921039 3.250469 2.622829 3.690593 4.559529 20 H 3.445699 4.368296 4.066338 4.789505 5.663844 21 C 1.509804 2.627239 2.802260 2.932437 3.961645 22 H 2.125044 3.478704 3.819452 3.737015 4.664518 23 O 2.124198 2.704998 2.605983 3.717170 3.202286 24 H 2.859555 3.767040 4.180023 4.689549 3.752899 25 H 1.075128 2.229120 2.959682 2.895950 2.719407 26 O 3.094619 2.405755 2.569981 3.329081 1.416060 27 C 5.124072 4.692541 4.967879 5.533620 3.393909 28 H 5.774016 5.545305 5.893259 6.395532 4.287750 29 H 5.338027 4.707748 5.086760 5.382197 3.237793 30 H 5.635030 5.083760 5.132927 5.958543 3.876255 31 C 3.842784 2.506357 2.850868 2.622329 1.518083 32 H 4.664990 3.453211 3.813911 3.657036 2.148764 33 H 4.059501 2.764208 3.265793 2.438062 2.159776 34 H 4.192847 2.744823 2.657161 2.878544 2.155272 35 O 5.027927 5.371039 5.560432 6.404728 4.740009 36 H 5.779815 5.941632 6.068669 6.973409 5.150051 37 Cl 2.733690 3.181747 3.262336 2.862385 4.679736 38 H 4.835153 5.788487 5.874261 6.768354 5.898048 39 Br 3.956858 5.352651 5.556801 6.009921 6.096760 40 O 2.079453 2.673878 3.633550 2.445890 3.379069 41 C 2.976627 3.901307 4.858873 3.847447 4.385890 42 H 3.165097 4.361337 5.178986 4.382576 5.064141 43 H 3.947981 4.684922 5.681522 4.438097 5.082311 44 H 3.077882 3.972385 4.959929 4.147003 4.120653 45 H 2.568032 3.046798 3.865788 2.536044 3.993028 6 7 8 9 10 6 H 0.000000 7 C 2.485851 0.000000 8 H 2.072679 1.096173 0.000000 9 C 3.714533 1.538736 2.144635 0.000000 10 H 4.319009 2.156515 3.042123 1.095776 0.000000 11 C 3.849511 2.540759 2.680497 1.521788 2.142908 12 C 5.355595 3.934223 4.118960 2.583062 2.850023 13 H 5.899927 4.189720 4.622218 2.706749 2.559718 14 C 5.719793 4.872334 4.968497 3.753889 3.944677 15 H 6.762385 5.823072 5.997042 4.598074 4.622219 16 C 4.927232 4.394438 4.628667 3.576592 3.594678 17 H 5.547024 4.748744 5.199886 3.822455 3.517445 18 C 5.067238 5.245238 5.344056 4.772087 4.848563 19 H 5.216641 5.465702 5.713000 5.114974 5.007293 20 H 6.067796 6.241706 6.291838 5.649719 5.727543 21 C 4.187295 4.998719 4.822129 4.897031 5.246971 22 H 4.669709 5.464264 5.117322 5.277895 5.771853 23 O 3.613922 2.997544 3.244444 2.429804 2.636852 24 H 3.564509 2.710033 2.386719 2.136088 3.038245 25 H 2.509982 3.241433 2.768480 3.441029 4.149488 26 O 2.061397 1.415811 2.066196 2.388070 2.560847 27 C 3.400128 1.519010 2.143635 2.544472 2.852123 28 H 4.096571 2.170712 2.472068 2.841768 3.303505 29 H 3.150149 2.143328 2.486767 3.479053 3.804209 30 H 4.145647 2.157883 3.055189 2.780376 2.654569 31 C 2.142368 3.506525 3.698730 4.756289 4.908909 32 H 2.480202 3.448824 3.669778 4.853165 5.019739 33 H 2.476635 4.386172 4.372245 5.648726 5.889386 34 H 3.052398 3.968407 4.391358 5.016111 4.934555 35 O 4.680953 2.438338 2.726918 1.413477 2.077629 36 H 5.147382 2.734720 3.205572 1.952528 2.256420 37 Cl 4.981947 6.319095 6.151874 6.457324 6.715742 38 H 5.888231 4.399290 4.423423 3.062315 3.507371 39 Br 6.020127 5.714478 5.424409 4.873009 5.404910 40 O 2.968101 4.872329 4.247022 5.467294 6.142463 41 C 3.731919 5.335787 4.505852 5.798900 6.637292 42 H 4.538087 5.841340 5.073404 6.038396 6.848658 43 H 4.343432 6.168881 5.282038 6.763659 7.622287 44 H 3.317900 4.640900 3.705408 5.127026 6.059778 45 H 3.735685 5.703990 5.153412 6.261733 6.855798 11 12 13 14 15 11 C 0.000000 12 C 1.521632 0.000000 13 H 2.157771 1.091898 0.000000 14 C 2.375975 1.522214 2.136528 0.000000 15 H 3.347914 2.199404 2.427133 1.082879 0.000000 16 C 2.364780 2.349032 2.702966 1.521626 2.174421 17 H 2.924864 2.705751 2.607026 2.097242 2.330799 18 C 3.564663 3.770219 4.214528 2.670883 3.158581 19 H 4.144580 4.460659 4.707350 3.509254 3.893181 20 H 4.333368 4.226962 4.675617 2.856256 3.040795 21 C 3.714759 4.331270 5.020823 3.456612 4.206752 22 H 3.948211 4.395263 5.237182 3.437747 4.169284 23 O 1.438278 2.337173 2.780168 2.350932 3.277459 24 H 1.096773 2.149159 3.039850 2.799410 3.844674 25 H 2.541459 3.713819 4.538284 3.631711 4.681880 26 O 2.984288 4.395476 4.589466 4.982342 5.902551 27 C 3.889698 5.116708 5.186542 6.227293 7.114625 28 H 4.184743 5.263849 5.363131 6.520039 7.391047 29 H 4.676111 6.017425 6.159496 7.013077 7.947747 30 H 4.235902 5.307903 5.153188 6.436662 7.221742 31 C 5.160451 6.601153 6.872169 6.894088 7.820101 32 H 5.529388 6.996669 7.220592 7.492331 8.436135 33 H 5.881895 7.327454 7.696644 7.478850 8.420357 34 H 5.430308 6.762500 6.892985 6.984402 7.817447 35 O 2.323161 2.854771 2.966858 4.295681 5.045431 36 H 3.161526 3.637669 3.521708 5.104411 5.780779 37 Cl 5.424062 6.085938 6.690768 5.126903 5.728155 38 H 2.185664 1.084193 1.766930 2.196393 2.707230 39 Br 3.377498 2.883121 3.825491 1.965031 2.472058 40 O 4.703052 5.822773 6.660445 5.478778 6.441875 41 C 4.932131 5.903489 6.873988 5.609663 6.570587 42 H 4.943437 5.662264 6.676380 5.159125 6.028826 43 H 5.980299 6.971820 7.948166 6.683954 7.630084 44 H 4.402342 5.441264 6.416025 5.418644 6.436779 45 H 5.426971 6.455241 7.269601 5.922055 6.805888 16 17 18 19 20 16 C 0.000000 17 H 1.093160 0.000000 18 C 1.515302 2.127220 0.000000 19 H 2.122820 2.270368 1.088805 0.000000 20 H 2.166060 2.651783 1.087909 1.757040 0.000000 21 C 2.537524 3.415164 1.539094 2.139830 2.157111 22 H 2.981983 3.983329 2.171526 3.020790 2.387650 23 O 1.431725 2.050380 2.353323 2.767553 3.293747 24 H 2.969142 3.764557 3.884219 4.606986 4.592745 25 H 3.089553 4.032055 3.164228 3.758483 3.985315 26 O 4.086569 4.350993 4.647833 4.624891 5.719418 27 C 5.798035 6.010313 6.700812 6.830805 7.709334 28 H 6.331677 6.592589 7.339591 7.589295 8.293502 29 H 6.455723 6.719323 7.176282 7.241105 8.219783 30 H 5.935669 5.947750 6.908417 6.917206 7.918159 31 C 5.756355 6.059352 5.744200 5.470656 6.800466 32 H 6.467560 6.742340 6.632281 6.410316 7.704772 33 H 6.321961 6.717889 6.079109 5.805527 7.079089 34 H 5.715236 5.836854 5.672489 5.208896 6.721620 35 O 4.563470 4.829828 5.861578 6.337457 6.623436 36 H 5.296979 5.424125 6.617841 6.996627 7.411415 37 Cl 4.067067 4.711013 2.698511 2.692343 2.996866 38 H 3.329769 3.750185 4.654226 5.440942 5.002527 39 Br 2.940066 3.837010 3.325923 4.401180 3.214509 40 O 4.797009 5.723411 4.218180 4.622280 4.862493 41 C 5.306308 6.340692 4.893595 5.533462 5.375317 42 H 5.024247 6.097759 4.542087 5.314829 4.825082 43 H 6.375992 7.402922 5.878361 6.464683 6.316083 44 H 5.253724 6.275590 5.152422 5.834750 5.728623 45 H 5.150190 6.039915 4.299654 4.607383 4.825211 21 22 23 24 25 21 C 0.000000 22 H 1.083415 0.000000 23 O 2.640108 3.192873 0.000000 24 H 3.634202 3.634284 2.065586 0.000000 25 H 2.211443 2.382293 2.181400 2.035981 0.000000 26 O 4.411425 5.110210 2.721675 3.313654 3.091579 27 C 6.486594 6.972482 4.439389 4.078343 4.704750 28 H 7.109987 7.466017 5.019645 4.244294 5.186712 29 H 6.788165 7.304933 5.047590 4.738869 4.981700 30 H 6.906425 7.491920 4.675396 4.669563 5.356845 31 C 5.129799 5.921008 4.557488 5.251030 4.172307 32 H 6.042679 6.772977 5.169617 5.600494 4.804245 33 H 5.257048 5.997824 5.203975 5.835957 4.453614 34 H 5.297631 6.213906 4.653531 5.715714 4.701927 35 O 5.967903 6.157661 3.607452 2.603722 4.356668 36 H 6.778195 7.039773 4.324244 3.527429 5.167332 37 Cl 1.797704 2.335675 4.219595 5.351135 3.633370 38 H 5.061886 4.932029 3.278839 2.406571 4.233341 39 Br 3.423776 2.796927 3.494524 3.102183 3.578642 40 O 2.729954 2.762346 4.127809 4.119990 2.163272 41 C 3.445612 3.019012 4.707408 4.096200 2.575255 42 H 3.179247 2.450107 4.705723 4.124456 2.801378 43 H 4.383628 3.949404 5.766316 5.114649 3.614528 44 H 3.853336 3.481692 4.468716 3.458437 2.340835 45 H 2.785183 2.831536 4.676502 4.921663 2.926720 26 27 28 29 30 26 O 0.000000 27 C 2.398094 0.000000 28 H 3.351614 1.089510 0.000000 29 H 2.625592 1.089215 1.760873 0.000000 30 H 2.680004 1.091392 1.776469 1.768393 0.000000 31 C 2.390202 3.945250 4.929698 3.444370 4.250325 32 H 2.634378 3.461221 4.401518 2.735789 3.771526 33 H 3.340372 4.877133 5.794624 4.283416 5.279233 34 H 2.661362 4.381240 5.441893 4.004662 4.427358 35 O 3.641336 2.908450 2.649403 3.925406 3.210645 36 H 3.936967 2.698967 2.297327 3.758415 2.789756 37 Cl 5.459077 7.716837 8.455446 7.832528 8.106126 38 H 5.112363 5.462261 5.395869 6.389234 5.744886 39 Br 5.938869 7.135129 7.307443 7.797240 7.597967 40 O 4.437233 6.140481 6.682672 6.068002 6.876217 41 C 5.257526 6.582241 6.913710 6.577604 7.434458 42 H 5.792435 7.188564 7.489103 7.317377 7.989283 43 H 6.081228 7.304378 7.608474 7.175962 8.204826 44 H 4.815320 5.811416 6.026919 5.845024 6.727185 45 H 5.119187 6.978409 7.577005 6.877396 7.657952 31 32 33 34 35 31 C 0.000000 32 H 1.088670 0.000000 33 H 1.090025 1.769782 0.000000 34 H 1.090877 1.769637 1.770643 0.000000 35 O 5.923874 5.861090 6.793819 6.281145 0.000000 36 H 6.162009 5.958755 7.097435 6.466799 0.956891 37 Cl 5.441089 6.479624 5.268552 5.494097 7.624703 38 H 7.336952 7.648948 8.043227 7.602765 2.828794 39 Br 7.572186 8.199881 7.946414 7.875781 5.208322 40 O 4.339526 5.090003 4.067770 4.992530 6.377803 41 C 5.472661 6.069954 5.253246 6.226546 6.437223 42 H 6.255492 6.917912 6.103123 6.908480 6.632543 43 H 5.979377 6.526636 5.591710 6.795386 7.356775 44 H 5.304774 5.745255 5.237755 6.136790 5.612866 45 H 4.771737 5.618796 4.357490 5.311159 7.236926 36 37 38 39 40 36 H 0.000000 37 Cl 8.383695 0.000000 38 H 3.625196 6.851576 0.000000 39 Br 6.135719 5.010098 2.937978 0.000000 40 O 7.136387 3.063383 6.297635 4.976695 0.000000 41 C 7.258432 4.046248 6.141583 4.666389 1.430666 42 H 7.518919 3.870633 5.854418 3.944316 2.089839 43 H 8.146608 4.673577 7.165526 5.641440 2.066731 44 H 6.412830 4.783032 5.573068 4.573364 2.033878 45 H 8.000069 2.544219 6.983455 5.370170 0.962449 41 42 43 44 45 41 C 0.000000 42 H 1.090302 0.000000 43 H 1.087998 1.782525 0.000000 44 H 1.086796 1.782041 1.773575 0.000000 45 H 1.975748 2.374747 2.324619 2.842662 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016360 1.311096 0.077819 2 6 0 -1.211131 1.930168 -0.544716 3 1 0 -1.156875 1.768706 -1.623874 4 1 0 -1.136058 3.008682 -0.406872 5 6 0 -2.555432 1.428559 -0.014066 6 1 0 -2.511366 1.387372 1.078636 7 6 0 -2.889945 -0.961914 0.359617 8 1 0 -2.525258 -0.667354 1.350492 9 6 0 -1.960351 -2.065830 -0.174173 10 1 0 -2.203806 -2.252289 -1.226165 11 6 0 -0.491541 -1.681379 -0.071061 12 6 0 0.510871 -2.739504 -0.507987 13 1 0 0.138092 -3.273367 -1.384496 14 6 0 1.714103 -1.905797 -0.925479 15 1 0 2.401356 -2.420054 -1.585667 16 6 0 1.030746 -0.732200 -1.611803 17 1 0 0.803038 -1.078073 -2.623495 18 6 0 1.652735 0.645928 -1.711958 19 1 0 1.211867 1.154489 -2.567819 20 1 0 2.726212 0.589059 -1.879169 21 6 0 1.379943 1.503445 -0.463335 22 1 0 2.094723 1.276297 0.318511 23 8 0 -0.209690 -0.554553 -0.919274 24 1 0 -0.284308 -1.393531 0.966777 25 1 0 -0.122903 0.635164 0.907075 26 8 0 -2.813591 0.135843 -0.531237 27 6 0 -4.333283 -1.420092 0.478940 28 1 0 -4.439536 -2.224818 1.205686 29 1 0 -4.951420 -0.586922 0.810787 30 1 0 -4.706076 -1.761283 -0.488403 31 6 0 -3.677351 2.362273 -0.431261 32 1 0 -4.630190 1.985454 -0.063418 33 1 0 -3.518248 3.361810 -0.026581 34 1 0 -3.727792 2.431908 -1.518744 35 8 0 -2.073630 -3.247680 0.592843 36 1 0 -2.887862 -3.696623 0.366754 37 17 0 1.674622 3.220914 -0.905155 38 1 0 0.728473 -3.462472 0.270113 39 35 0 2.800117 -1.411554 0.635816 40 8 0 0.111036 2.647405 1.665955 41 6 0 0.689157 2.107167 2.857896 42 1 0 1.714374 1.778155 2.686316 43 1 0 0.669372 2.858445 3.644616 44 1 0 0.074285 1.261354 3.153964 45 1 0 0.601265 3.429080 1.392153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781266 0.2288271 0.1553789 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4647756517 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4179934443 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000150 0.000775 Ang= -0.09 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2765 1336. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2451 1014. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703765 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001058 -0.000002631 -0.000000760 2 6 -0.000000304 -0.000000494 -0.000000446 3 1 0.000000021 0.000000857 0.000002610 4 1 -0.000000439 0.000000758 0.000000921 5 6 -0.000001763 -0.000002962 0.000002334 6 1 -0.000001134 -0.000001363 -0.000005976 7 6 0.000006134 0.000003498 -0.000001307 8 1 0.000001397 -0.000000872 0.000000199 9 6 0.000002106 -0.000000693 -0.000003277 10 1 -0.000000012 0.000000590 -0.000003386 11 6 -0.000000467 -0.000000377 -0.000001509 12 6 0.000002237 0.000000179 -0.000001539 13 1 0.000000251 -0.000000750 -0.000002686 14 6 -0.000000512 -0.000000143 0.000000753 15 1 0.000003678 -0.000000984 -0.000002640 16 6 -0.000001020 0.000000141 0.000001213 17 1 -0.000000354 -0.000001243 -0.000003584 18 6 0.000001114 -0.000000889 0.000001013 19 1 -0.000002122 0.000001796 -0.000003158 20 1 -0.000000470 0.000000819 0.000000459 21 6 -0.000004745 -0.000000534 -0.000000751 22 1 0.000004800 -0.000000203 0.000007098 23 8 -0.000000645 0.000002075 -0.000000047 24 1 -0.000000036 -0.000000615 0.000000776 25 1 -0.000000322 0.000000220 0.000001970 26 8 -0.000000431 0.000000620 0.000002650 27 6 -0.000000103 -0.000000462 0.000005542 28 1 -0.000000446 -0.000000305 0.000001863 29 1 -0.000004724 0.000000401 0.000001431 30 1 -0.000001621 -0.000004299 -0.000012689 31 6 0.000004225 -0.000000638 0.000002932 32 1 -0.000000784 -0.000000863 0.000001555 33 1 0.000000302 -0.000003215 0.000000376 34 1 -0.000000840 0.000001018 0.000001979 35 8 0.000011660 0.000010547 0.000004787 36 1 -0.000013647 -0.000007729 -0.000007446 37 17 -0.000001625 0.000010016 0.000000129 38 1 0.000001011 0.000000175 -0.000000887 39 35 0.000002843 0.000001519 0.000003488 40 8 -0.000009273 -0.000001310 -0.000007299 41 6 -0.000003213 0.000007028 0.000002295 42 1 0.000016177 -0.000000534 -0.000002297 43 1 -0.000000682 0.000004676 0.000006141 44 1 -0.000009094 -0.000020521 0.000008563 45 1 0.000003929 0.000007696 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020521 RMS 0.000004324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 54 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00008 0.00032 0.00074 0.00113 Eigenvalues --- 0.00149 0.00210 0.00245 0.00290 0.00334 Eigenvalues --- 0.00353 0.00411 0.00463 0.00526 0.00600 Eigenvalues --- 0.00780 0.00844 0.00938 0.01088 0.01263 Eigenvalues --- 0.01369 0.01571 0.01764 0.01885 0.02167 Eigenvalues --- 0.02389 0.02552 0.02640 0.02871 0.03161 Eigenvalues --- 0.03210 0.03331 0.04047 0.04121 0.04250 Eigenvalues --- 0.04604 0.04916 0.04972 0.05037 0.05172 Eigenvalues --- 0.05379 0.05575 0.05665 0.05762 0.05926 Eigenvalues --- 0.06142 0.06155 0.06338 0.06430 0.06504 Eigenvalues --- 0.06847 0.07112 0.07404 0.07958 0.08259 Eigenvalues --- 0.09078 0.09297 0.09598 0.09896 0.10096 Eigenvalues --- 0.10529 0.10807 0.11246 0.11334 0.11792 Eigenvalues --- 0.12758 0.13058 0.13431 0.13449 0.14106 Eigenvalues --- 0.14854 0.14956 0.15839 0.16226 0.17504 Eigenvalues --- 0.18169 0.18542 0.19169 0.19281 0.19624 Eigenvalues --- 0.20965 0.23669 0.24148 0.25431 0.27691 Eigenvalues --- 0.29750 0.31013 0.32373 0.34584 0.35891 Eigenvalues --- 0.38183 0.40630 0.44460 0.49086 0.49858 Eigenvalues --- 0.51506 0.53051 0.57168 0.58532 0.61199 Eigenvalues --- 0.63561 0.65955 0.67488 0.68464 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76746 0.78919 Eigenvalues --- 0.80995 0.81013 0.81991 0.83605 0.84037 Eigenvalues --- 0.84205 0.84889 0.85433 0.86241 0.87439 Eigenvalues --- 0.87838 0.89081 0.91096 0.92021 0.93015 Eigenvalues --- 0.95585 0.98911 1.18610 1.20372 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54312 0.45143 -0.26650 -0.21853 -0.21150 Z43 Z45 X4 Z23 Z3 1 -0.19453 -0.16194 -0.14718 -0.13834 0.13130 RFO step: Lambda0=2.347863570D-11 Lambda=-4.73768336D-08. Linear search not attempted -- option 19 set. TrRot= -0.000171 -0.000024 0.000166 -0.460462 -0.000053 0.460460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50820 0.00000 0.00000 0.00008 -0.00009 -0.50830 Y1 2.47704 0.00000 0.00000 0.00015 0.00013 2.47717 Z1 0.14689 0.00000 0.00000 0.00039 0.00048 0.14736 X2 -2.88242 0.00000 0.00000 -0.00021 -0.00032 -2.88274 Y2 3.24058 0.00000 0.00000 -0.00022 -0.00027 3.24031 Z2 -1.12994 0.00000 0.00000 0.00069 0.00064 -1.12930 X3 -2.64838 0.00000 0.00000 -0.00038 -0.00039 -2.64877 Y3 2.94524 0.00000 0.00000 -0.00014 -0.00023 2.94501 Z3 -3.15982 0.00000 0.00000 0.00066 0.00063 -3.15919 X4 -3.09764 0.00000 0.00000 -0.00052 -0.00064 -3.09828 Y4 5.27475 0.00000 0.00000 -0.00025 -0.00029 5.27446 Z4 -0.88983 0.00000 0.00000 0.00070 0.00059 -0.88924 X5 -5.26400 0.00000 0.00000 0.00007 -0.00009 -5.26409 Y5 1.88194 0.00000 0.00000 -0.00058 -0.00060 1.88134 Z5 -0.21358 0.00000 0.00000 0.00089 0.00077 -0.21281 X6 -5.25135 0.00000 0.00000 0.00067 0.00041 -5.25093 Y6 1.83149 0.00000 0.00000 -0.00147 -0.00144 1.83005 Z6 1.85382 -0.00001 0.00000 0.00086 0.00073 1.85455 X7 -5.15112 0.00001 0.00000 -0.00064 -0.00085 -5.15197 Y7 -2.67296 0.00000 0.00000 -0.00090 -0.00090 -2.67386 Z7 0.52450 0.00000 0.00000 -0.00107 -0.00109 0.52341 X8 -4.64136 0.00000 0.00000 -0.00134 -0.00163 -4.64299 Y8 -1.99661 0.00000 0.00000 -0.00181 -0.00177 -1.99838 Z8 2.41491 0.00000 0.00000 -0.00056 -0.00057 2.41434 X9 -3.02820 0.00000 0.00000 -0.00027 -0.00043 -3.02863 Y9 -4.43721 0.00000 0.00000 -0.00041 -0.00044 -4.43765 Z9 -0.38976 0.00000 0.00000 -0.00109 -0.00096 -0.39072 X10 -3.34227 0.00000 0.00000 0.00039 0.00033 -3.34195 Y10 -4.87411 0.00000 0.00000 0.00037 0.00029 -4.87381 Z10 -2.38934 0.00000 0.00000 -0.00137 -0.00124 -2.39059 X11 -0.42535 0.00000 0.00000 -0.00044 -0.00061 -0.42596 Y11 -3.24986 0.00000 0.00000 -0.00039 -0.00042 -3.25028 Z11 -0.09764 0.00000 0.00000 0.00012 0.00034 -0.09730 X12 1.81115 0.00000 0.00000 -0.00011 -0.00025 1.81090 Y12 -4.90445 0.00000 0.00000 -0.00018 -0.00023 -4.90467 Z12 -0.82480 0.00000 0.00000 0.00060 0.00097 -0.82383 X13 1.35413 0.00000 0.00000 0.00045 0.00038 1.35452 Y13 -6.02779 0.00000 0.00000 -0.00007 -0.00015 -6.02794 Z13 -2.49418 0.00000 0.00000 0.00040 0.00077 -2.49341 X14 3.81556 0.00000 0.00000 -0.00005 -0.00015 3.81541 Y14 -2.97122 0.00000 0.00000 0.00002 -0.00005 -2.97127 Z14 -1.54562 0.00000 0.00000 0.00128 0.00170 -1.54392 X15 5.30867 0.00000 0.00000 0.00047 0.00042 5.30909 Y15 -3.71629 0.00000 0.00000 0.00020 0.00011 -3.71618 Z15 -2.73011 0.00000 0.00000 0.00180 0.00231 -2.72781 X16 2.22076 0.00000 0.00000 0.00009 0.00005 2.22081 Y16 -1.01193 0.00000 0.00000 -0.00026 -0.00035 -1.01228 Z16 -2.91896 0.00000 0.00000 0.00078 0.00108 -2.91788 X17 1.98388 0.00000 0.00000 0.00034 0.00040 1.98428 Y17 -1.74023 0.00000 0.00000 -0.00068 -0.00082 -1.74105 Z17 -4.83753 0.00000 0.00000 0.00090 0.00120 -4.83633 X18 2.94561 0.00000 0.00000 -0.00006 -0.00008 2.94553 Y18 1.75267 0.00000 0.00000 -0.00026 -0.00036 1.75231 Z18 -3.09568 0.00000 0.00000 0.00021 0.00048 -3.09520 X19 2.02733 0.00000 0.00000 -0.00011 -0.00005 2.02728 Y19 2.54915 0.00000 0.00000 -0.00073 -0.00087 2.54827 Z19 -4.75575 0.00000 0.00000 0.00000 0.00020 -4.75556 X20 4.97415 0.00000 0.00000 -0.00008 -0.00009 4.97406 Y20 1.98855 0.00000 0.00000 -0.00017 -0.00028 1.98827 Z20 -3.33218 0.00000 0.00000 0.00017 0.00053 -3.33165 X21 2.06974 0.00000 0.00000 -0.00018 -0.00030 2.06943 Y21 3.27625 0.00000 0.00000 0.00034 0.00030 3.27655 Z21 -0.77819 0.00000 0.00000 -0.00019 0.00000 -0.77820 X22 3.41346 0.00000 0.00000 0.00007 -0.00013 3.41333 Y22 3.09073 0.00000 0.00000 0.00122 0.00120 3.09193 Z22 0.75532 0.00001 0.00000 -0.00025 0.00001 0.75533 X23 -0.19673 0.00000 0.00000 0.00001 -0.00008 -0.19681 Y23 -1.07049 0.00000 0.00000 -0.00008 -0.00015 -1.07063 Z23 -1.70554 0.00000 0.00000 0.00057 0.00075 -1.70478 X24 -0.21000 0.00000 0.00000 -0.00115 -0.00142 -0.21142 Y24 -2.63590 0.00000 0.00000 -0.00070 -0.00068 -2.63657 Z24 1.87018 0.00000 0.00000 0.00025 0.00047 1.87066 X25 -0.55317 0.00000 0.00000 0.00040 0.00015 -0.55302 Y25 1.19331 0.00000 0.00000 0.00038 0.00040 1.19371 Z25 1.72099 0.00000 0.00000 0.00063 0.00074 1.72173 X26 -5.29243 0.00000 0.00000 -0.00015 -0.00026 -5.29269 Y26 -0.61398 0.00000 0.00000 -0.00014 -0.00019 -0.61417 Z26 -1.17813 0.00000 0.00000 -0.00015 -0.00022 -1.17835 X27 -7.69982 0.00000 0.00000 -0.00067 -0.00088 -7.70070 Y27 -3.98699 0.00000 0.00000 -0.00111 -0.00110 -3.98809 Z27 0.65598 0.00001 0.00000 -0.00285 -0.00295 0.65303 X28 -7.69537 0.00000 0.00000 -0.00138 -0.00166 -7.69703 Y28 -5.51163 0.00000 0.00000 -0.00170 -0.00166 -5.51329 Z28 2.03961 0.00000 0.00000 -0.00349 -0.00356 2.03605 X29 -9.14138 0.00000 0.00000 -0.00109 -0.00132 -9.14271 Y29 -2.62951 0.00000 0.00000 -0.00146 -0.00144 -2.63094 Z29 1.21795 0.00000 0.00000 -0.00302 -0.00323 1.21472 X30 -8.21155 0.00000 0.00000 0.00041 0.00028 -8.21127 Y30 -4.75252 0.00000 0.00000 -0.00029 -0.00033 -4.75284 Z30 -1.18948 -0.00001 0.00000 -0.00352 -0.00363 -1.19311 X31 -7.61865 0.00000 0.00000 -0.00024 -0.00035 -7.61901 Y31 3.25707 0.00000 0.00000 -0.00019 -0.00023 3.25684 Z31 -1.10487 0.00000 0.00000 0.00231 0.00204 -1.10283 X32 -9.29929 0.00000 0.00000 -0.00003 -0.00017 -9.29947 Y32 2.25435 0.00000 0.00000 -0.00057 -0.00059 2.25375 Z32 -0.47049 0.00000 0.00000 0.00231 0.00198 -0.46851 X33 -7.67242 0.00000 0.00000 -0.00006 -0.00021 -7.67262 Y33 5.17402 0.00000 0.00000 -0.00062 -0.00064 5.17338 Z33 -0.35296 0.00000 0.00000 0.00337 0.00305 -0.34990 X34 -7.65265 0.00000 0.00000 -0.00089 -0.00091 -7.65356 Y34 3.35852 0.00000 0.00000 0.00095 0.00086 3.35938 Z34 -3.16355 0.00000 0.00000 0.00237 0.00210 -3.16146 X35 -2.91940 0.00001 0.00000 -0.00079 -0.00103 -2.92043 Y35 -6.66600 0.00001 0.00000 -0.00094 -0.00093 -6.66693 Z35 1.07836 0.00000 0.00000 -0.00186 -0.00167 1.07668 X36 -4.27420 -0.00001 0.00000 -0.00126 -0.00148 -4.27568 Y36 -7.76528 -0.00001 0.00000 -0.00031 -0.00031 -7.76559 Z36 0.60306 -0.00001 0.00000 -0.00230 -0.00216 0.60090 X37 2.10286 0.00000 0.00000 -0.00093 -0.00101 2.10185 Y37 6.56425 0.00001 0.00000 0.00013 0.00006 6.56431 Z37 -1.63184 0.00000 0.00000 -0.00141 -0.00130 -1.63313 X38 2.38830 0.00000 0.00000 -0.00043 -0.00065 2.38765 Y38 -6.17257 0.00000 0.00000 -0.00025 -0.00026 -6.17284 Z38 0.67734 0.00000 0.00000 0.00064 0.00106 0.67840 X39 5.56086 0.00000 0.00000 -0.00133 -0.00157 5.55928 Y39 -1.68572 0.00000 0.00000 0.00031 0.00031 -1.68541 Z39 1.46944 0.00000 0.00000 0.00193 0.00240 1.47184 X40 -0.81792 -0.00001 0.00000 0.00062 0.00031 -0.81760 Y40 5.02420 0.00000 0.00000 0.00067 0.00073 5.02493 Z40 3.12309 -0.00001 0.00000 0.00003 0.00004 3.12313 X41 0.34054 0.00000 0.00000 0.00423 0.00381 0.34434 Y41 4.21640 0.00001 0.00000 0.00263 0.00274 4.21914 Z41 5.42846 0.00000 0.00000 -0.00099 -0.00090 5.42755 X42 2.36652 0.00002 0.00000 0.00458 0.00417 2.37069 Y42 3.92995 0.00000 0.00000 0.00582 0.00592 3.93587 Z42 5.18666 0.00000 0.00000 -0.00301 -0.00282 5.18384 X43 0.00432 0.00000 0.00000 0.00349 0.00300 0.00733 Y43 5.61798 0.00000 0.00000 0.00232 0.00246 5.62044 Z43 6.89466 0.00001 0.00000 -0.00081 -0.00077 6.89389 X44 -0.55591 -0.00001 0.00000 0.00751 0.00706 -0.54885 Y44 2.44763 -0.00002 0.00000 0.00115 0.00127 2.44890 Z44 5.96297 0.00001 0.00000 0.00018 0.00026 5.96323 X45 -0.13463 0.00000 0.00000 -0.00139 -0.00168 -0.13630 Y45 6.63387 0.00001 0.00000 0.00117 0.00121 6.63508 Z45 2.62310 0.00000 0.00000 -0.00124 -0.00123 2.62187 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007060 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-2.026355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268978 1.310863 0.077981 2 6 0 -1.525480 1.714700 -0.597601 3 1 0 -1.401671 1.558432 -1.671773 4 1 0 -1.639539 2.791122 -0.470563 5 6 0 -2.785635 0.995561 -0.112616 6 1 0 -2.778674 0.968422 0.981385 7 6 0 -2.726304 -1.414946 0.276977 8 1 0 -2.456965 -1.057497 1.277614 9 6 0 -1.602683 -2.348305 -0.206759 10 1 0 -1.768482 -2.579110 -1.265043 11 6 0 -0.225406 -1.719974 -0.051489 12 6 0 0.958285 -2.595440 -0.435953 13 1 0 0.716779 -3.189848 -1.319454 14 6 0 2.019029 -1.572326 -0.817006 15 1 0 2.809450 -1.966519 -1.443493 16 6 0 1.175205 -0.535677 -1.544077 17 1 0 1.050034 -0.921322 -2.559276 18 6 0 1.558709 0.927281 -1.637909 19 1 0 1.072790 1.348489 -2.516532 20 1 0 2.632160 1.052149 -1.763035 21 6 0 1.095096 1.733873 -0.411805 22 1 0 1.806257 1.636181 0.399701 23 8 0 -0.104147 -0.566554 -0.902132 24 1 0 -0.111880 -1.395213 0.989909 25 1 0 -0.292647 0.631685 0.911103 26 8 0 -2.800772 -0.325004 -0.623556 27 6 0 -4.075035 -2.110407 0.345569 28 1 0 -4.073094 -2.917509 1.077433 29 1 0 -4.838113 -1.392235 0.642802 30 1 0 -4.345218 -2.515097 -0.631369 31 6 0 -4.031804 1.723448 -0.583594 32 1 0 -4.921065 1.192635 -0.247925 33 1 0 -4.060178 2.737636 -0.185160 34 1 0 -4.050091 1.777707 -1.672972 35 8 0 -1.545424 -3.527989 0.569757 36 1 0 -2.262590 -4.109374 0.317983 37 17 0 1.112249 3.473683 -0.864217 38 1 0 1.263489 -3.266524 0.358996 39 35 0 2.941846 -0.891879 0.778863 40 8 0 -0.432658 2.659076 1.652687 41 6 0 0.182219 2.232673 2.872138 42 1 0 1.254516 2.082772 2.743171 43 1 0 0.003876 2.974209 3.648087 44 1 0 -0.290437 1.295902 3.155607 45 1 0 -0.072127 3.511133 1.387433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482664 0.000000 3 H 2.099029 1.092517 0.000000 4 H 2.090575 1.089877 1.737530 0.000000 5 C 2.543483 1.529824 2.159432 2.160023 0.000000 6 H 2.689234 2.149563 3.046883 2.593842 1.094360 7 C 3.675334 3.464325 3.793844 4.408047 2.442509 8 H 3.440281 3.474071 4.081129 4.305366 2.501162 9 C 3.905042 4.082491 4.177232 5.146325 3.548194 10 H 4.379967 4.352164 4.173635 5.430213 3.891139 11 C 3.033913 3.712871 3.841466 4.746091 3.732645 12 C 4.126682 4.977201 4.934703 5.980379 5.197766 13 H 4.814659 5.440900 5.211345 6.484200 5.589366 14 C 3.787975 4.839031 4.715237 5.704807 5.493178 15 H 4.746876 5.749655 5.496447 6.585988 6.469168 16 C 2.850692 3.640565 3.322934 4.488074 4.481297 17 H 3.698319 4.174931 3.598291 5.037734 4.936896 18 C 2.536110 3.348805 3.027102 3.881416 4.604835 19 H 2.921174 3.250756 2.623100 3.691058 4.559694 20 H 3.445704 4.368430 4.066503 4.789773 5.663885 21 C 1.509811 2.627225 2.802168 2.932483 3.961653 22 H 2.125074 3.478685 3.819405 3.736945 4.664584 23 O 2.124261 2.705004 2.606047 3.717212 3.202174 24 H 2.859920 3.766964 4.179968 4.689576 3.752377 25 H 1.075144 2.229122 2.959737 2.895909 2.719448 26 O 3.094866 2.405709 2.569742 3.328980 1.416044 27 C 5.124720 4.692680 4.967587 5.533778 3.394042 28 H 5.774887 5.545578 5.893104 6.395854 4.287876 29 H 5.338797 4.707991 5.086533 5.382465 3.238038 30 H 5.635324 5.083625 5.132304 5.958399 3.876354 31 C 3.842755 2.506379 2.851134 2.622144 1.518083 32 H 4.664987 3.453234 3.814090 3.656931 2.148769 33 H 4.059325 2.764272 3.266221 2.437993 2.159756 34 H 4.192921 2.744823 2.657481 2.878117 2.155298 35 O 5.028483 5.371118 5.560287 6.404864 4.739859 36 H 5.780229 5.941503 6.068305 6.973294 5.149694 37 Cl 2.733737 3.181622 3.261921 2.862375 4.679689 38 H 4.835276 5.788438 5.874291 6.768368 5.897728 39 Br 3.956349 5.352187 5.556598 6.009546 6.095999 40 O 2.079464 2.673930 3.633516 2.445851 3.379361 41 C 2.976680 3.901746 4.859057 3.847638 4.387182 42 H 3.165457 4.361721 5.178995 4.382397 5.065607 43 H 3.948016 4.685206 5.681628 4.438199 5.083238 44 H 3.077737 3.973322 4.960580 4.147875 4.122803 45 H 2.567996 3.046270 3.865161 2.535221 3.992665 6 7 8 9 10 6 H 0.000000 7 C 2.485835 0.000000 8 H 2.072582 1.096170 0.000000 9 C 3.714205 1.538728 2.144609 0.000000 10 H 4.318786 2.156508 3.042108 1.095776 0.000000 11 C 3.848828 2.540752 2.680531 1.521775 2.142874 12 C 5.354888 3.934213 4.118922 2.583053 2.850073 13 H 5.899429 4.189712 4.622157 2.706693 2.559781 14 C 5.719053 4.872346 4.968602 3.753844 3.944564 15 H 6.761734 5.823128 5.997156 4.598064 4.622182 16 C 4.926808 4.394442 4.628920 3.576409 3.594269 17 H 5.546748 4.748549 5.199934 3.821979 3.516721 18 C 5.067079 5.245393 5.344648 4.772008 4.848093 19 H 5.216671 5.465655 5.713448 5.114635 5.006504 20 H 6.067617 6.241902 6.292484 5.649689 5.727101 21 C 4.187242 4.999258 4.823176 4.897370 5.246896 22 H 4.669674 5.465213 5.118760 5.278712 5.772245 23 O 3.613431 2.997628 3.244699 2.429772 2.636683 24 H 3.563515 2.709958 2.386682 2.136093 3.038215 25 H 2.509714 3.242453 2.769827 3.441824 4.150049 26 O 2.061377 1.415796 2.066203 2.388072 2.560884 27 C 3.400588 1.519028 2.143707 2.544443 2.852007 28 H 4.096975 2.170776 2.472162 2.841843 3.303475 29 H 3.150972 2.143381 2.486946 3.479056 3.804100 30 H 4.146075 2.157848 3.055211 2.780217 2.654281 31 C 2.142325 3.506342 3.698360 4.756239 4.909074 32 H 2.480184 3.448475 3.669081 4.853001 5.019898 33 H 2.476529 4.385970 4.371846 5.648588 5.889466 34 H 3.052385 3.968343 4.391172 5.016330 4.934977 35 O 4.680604 2.438267 2.726774 1.413474 2.077647 36 H 5.146888 2.734347 3.205093 1.952484 2.256506 37 Cl 4.982155 6.319455 6.152912 6.457449 6.715324 38 H 5.887378 4.399263 4.423283 3.062376 3.507547 39 Br 6.018811 5.714316 5.424329 4.872922 5.404765 40 O 2.968628 4.873505 4.248696 5.468123 6.142977 41 C 3.733653 5.338491 4.509215 5.800934 6.638882 42 H 4.540076 5.844919 5.077819 6.041533 6.851091 43 H 4.344775 6.171138 5.284840 6.765355 7.623611 44 H 3.320513 4.644207 3.709338 5.129107 6.061558 45 H 3.735726 5.704736 5.154793 6.262353 6.855968 11 12 13 14 15 11 C 0.000000 12 C 1.521637 0.000000 13 H 2.157772 1.091889 0.000000 14 C 2.375985 1.522216 2.136513 0.000000 15 H 3.347956 2.199430 2.427177 1.082885 0.000000 16 C 2.364760 2.348961 2.702819 1.521615 2.174439 17 H 2.924651 2.705474 2.606612 2.097203 2.330869 18 C 3.564794 3.770248 4.214382 2.670920 3.158517 19 H 4.144540 4.460549 4.707042 3.509261 3.893158 20 H 4.333560 4.227045 4.675467 2.856356 3.040707 21 C 3.715187 4.331542 5.020954 3.456702 4.206696 22 H 3.949051 4.395906 5.237654 3.438047 4.169318 23 O 1.438289 2.337192 2.780242 2.350893 3.277502 24 H 1.096753 2.149158 3.039827 2.799479 3.844737 25 H 2.541929 3.713991 4.538550 3.631511 4.681644 26 O 2.984244 4.395519 4.589638 4.982341 5.902666 27 C 3.889696 5.116674 5.186423 6.227257 7.114604 28 H 4.184884 5.263919 5.363033 6.520152 7.391134 29 H 4.676164 6.017445 6.159438 7.013121 7.947807 30 H 4.235720 5.307710 5.152917 6.436374 7.221478 31 C 5.160325 6.601181 6.872482 6.894142 7.820361 32 H 5.529113 6.996544 7.220777 7.492247 8.436261 33 H 5.881635 7.327317 7.696818 7.478754 8.420467 34 H 5.430579 6.763022 6.893810 6.984956 7.818260 35 O 2.323212 2.854761 2.966652 4.295702 5.045423 36 H 3.161623 3.637919 3.521842 5.104613 5.781022 37 Cl 5.424382 6.086162 6.690761 5.127054 5.728163 38 H 2.185663 1.084180 1.766909 2.196390 2.707208 39 Br 3.377382 2.883125 3.825509 1.965044 2.472094 40 O 4.703536 5.822978 6.660686 5.478587 6.441562 41 C 4.933271 5.903932 6.874513 5.609070 6.569644 42 H 4.945824 5.663943 6.677919 5.159368 6.028494 43 H 5.981203 6.972178 7.948603 6.683478 7.629301 44 H 4.402863 5.440694 6.415809 5.416827 6.434626 45 H 5.427565 6.455750 7.269990 5.922334 6.806049 16 17 18 19 20 16 C 0.000000 17 H 1.093168 0.000000 18 C 1.515298 2.127205 0.000000 19 H 2.122790 2.270327 1.088812 0.000000 20 H 2.166069 2.651737 1.087909 1.757046 0.000000 21 C 2.537581 3.415219 1.539109 2.139835 2.157112 22 H 2.982192 3.983496 2.171560 3.020787 2.387600 23 O 1.431708 2.050395 2.353296 2.767464 3.293741 24 H 2.969255 3.764482 3.884620 4.607220 4.593260 25 H 3.089536 4.032139 3.164231 3.758578 3.985260 26 O 4.086580 4.351013 4.647818 4.624762 5.719416 27 C 5.797892 6.009857 6.700807 6.830497 7.709374 28 H 6.331672 6.592181 7.339802 7.589166 8.293785 29 H 6.455704 6.719028 7.176429 7.240976 8.219978 30 H 5.935167 5.946905 6.907926 6.916353 7.917684 31 C 5.756659 6.059968 5.744502 5.471173 6.800746 32 H 6.467734 6.742787 6.632491 6.410707 7.704966 33 H 6.322220 6.718531 6.079453 5.806237 7.079403 34 H 5.715949 5.837941 5.673014 5.209580 6.722129 35 O 4.563337 4.829282 5.861643 6.337212 6.623579 36 H 5.296887 5.423631 6.617834 6.996249 7.411513 37 Cl 4.067080 4.710961 2.698534 2.692239 2.996970 38 H 3.329716 3.749913 4.654330 5.440898 5.002721 39 Br 2.940060 3.837055 3.326138 4.401391 3.215027 40 O 4.796975 5.723482 4.218136 4.622380 4.862353 41 C 5.305916 6.340429 4.892780 5.532871 5.374074 42 H 5.024248 6.097732 4.541096 5.313819 4.823482 43 H 6.375726 7.402767 5.877854 6.464369 6.315254 44 H 5.252601 6.274777 5.151020 5.833893 5.726606 45 H 5.150365 6.040067 4.299838 4.607473 4.825476 21 22 23 24 25 21 C 0.000000 22 H 1.083437 0.000000 23 O 2.640184 3.193189 0.000000 24 H 3.634938 3.635512 2.065565 0.000000 25 H 2.211501 2.382423 2.181543 2.036469 0.000000 26 O 4.411531 5.110580 2.721716 3.313421 3.092107 27 C 6.487092 6.973482 4.439391 4.078392 4.705886 28 H 7.110793 7.467408 5.019781 4.244556 5.188085 29 H 6.788794 7.306029 5.047673 4.738963 4.982921 30 H 6.906444 7.492454 4.675127 4.669457 5.357685 31 C 5.129789 5.920933 4.557639 5.250502 4.172214 32 H 6.042681 6.772963 5.169665 5.599773 4.804193 33 H 5.256973 5.997527 5.204027 5.835262 4.453214 34 H 5.297680 6.213921 4.654055 5.715581 4.702042 35 O 5.968501 6.158842 3.607469 2.603902 4.357621 36 H 6.778656 7.040852 4.324249 3.527563 5.168182 37 Cl 1.797751 2.335712 4.219546 5.351862 3.633517 38 H 5.062258 4.932826 3.278828 2.406552 4.233487 39 Br 3.423850 2.797216 3.494231 3.102116 3.577803 40 O 2.729865 2.762069 4.127918 4.120611 2.163299 41 C 3.444769 3.017656 4.707737 4.097662 2.575717 42 H 3.178210 2.448614 4.706711 4.127632 2.802827 43 H 4.383140 3.948532 5.766556 5.115776 3.614751 44 H 3.852006 3.479501 4.468634 3.458935 2.340723 45 H 2.785376 2.831852 4.676608 4.922584 2.926899 26 27 28 29 30 26 O 0.000000 27 C 2.398043 0.000000 28 H 3.351603 1.089515 0.000000 29 H 2.625529 1.089222 1.760857 0.000000 30 H 2.679903 1.091412 1.776511 1.768411 0.000000 31 C 2.390229 3.945080 4.929421 3.444076 4.250385 32 H 2.634382 3.460937 4.401013 2.735294 3.771725 33 H 3.340368 4.877029 5.794391 4.283286 5.279352 34 H 2.661478 4.380931 5.441536 4.004039 4.427212 35 O 3.641292 2.908390 2.649440 3.925376 3.210529 36 H 3.936698 2.698442 2.296787 3.757880 2.789323 37 Cl 5.458908 7.717095 8.456070 7.832948 8.105779 38 H 5.112354 5.462292 5.396024 6.389291 5.744828 39 Br 5.938500 7.135067 7.307646 7.797219 7.597689 40 O 4.437790 6.141941 6.684459 6.069681 6.877289 41 C 5.259260 6.585598 6.917588 6.581309 7.437309 42 H 5.794618 7.192730 7.494059 7.321704 7.992806 43 H 6.082581 7.307357 7.611983 7.179306 8.207365 44 H 4.817799 5.815707 6.031595 5.849925 6.730984 45 H 5.119133 6.979288 7.578342 6.878380 7.658349 31 32 33 34 35 31 C 0.000000 32 H 1.088678 0.000000 33 H 1.090015 1.769772 0.000000 34 H 1.090882 1.769651 1.770636 0.000000 35 O 5.923672 5.860704 6.793522 6.281210 0.000000 36 H 6.161556 5.958107 7.096902 6.466589 0.956935 37 Cl 5.440897 6.479497 5.268480 5.493648 7.625150 38 H 7.336786 7.648605 8.042852 7.603110 2.828918 39 Br 7.571527 8.199077 7.945505 7.875618 5.208492 40 O 4.339379 5.090047 4.067279 4.992258 6.378931 41 C 5.473517 6.071242 5.253569 6.227155 6.439793 42 H 6.256330 6.919307 6.103273 6.908997 6.636568 43 H 5.979820 6.527478 5.591626 6.795582 7.359010 44 H 5.306811 5.747818 5.239300 6.138591 5.615295 45 H 4.770724 5.618009 4.356133 5.309900 7.237985 36 37 38 39 40 36 H 0.000000 37 Cl 8.383906 0.000000 38 H 3.625646 6.851971 0.000000 39 Br 6.136027 5.010516 2.938045 0.000000 40 O 7.137366 3.063516 6.297879 4.975955 0.000000 41 C 7.261016 4.045419 6.142165 4.664779 1.430718 42 H 7.522914 3.868866 5.856563 3.943873 2.089937 43 H 8.148840 4.673206 7.165995 5.640102 2.066759 44 H 6.415489 4.782179 5.572382 4.569787 2.034020 45 H 8.000873 2.544421 6.984138 5.370373 0.962467 41 42 43 44 45 41 C 0.000000 42 H 1.090378 0.000000 43 H 1.088016 1.782592 0.000000 44 H 1.086875 1.782175 1.773660 0.000000 45 H 1.975728 2.374494 2.324784 2.842770 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014993 1.311151 0.077907 2 6 0 -1.209561 1.931100 -0.544157 3 1 0 -1.155819 1.769628 -1.623339 4 1 0 -1.133659 3.009561 -0.406339 5 6 0 -2.554048 1.430476 -0.013034 6 1 0 -2.509492 1.388752 1.079622 7 6 0 -2.891017 -0.959781 0.359756 8 1 0 -2.526239 -0.665943 1.350809 9 6 0 -1.962305 -2.064309 -0.174281 10 1 0 -2.205799 -2.250220 -1.226362 11 6 0 -0.493190 -1.681140 -0.070927 12 6 0 0.508368 -2.740081 -0.507855 13 1 0 0.135177 -3.273619 -1.384375 14 6 0 1.712288 -1.907354 -0.925327 15 1 0 2.399206 -2.422185 -1.585428 16 6 0 1.029821 -0.733316 -1.611757 17 1 0 0.801632 -1.079249 -2.623328 18 6 0 1.652916 0.644273 -1.712401 19 1 0 1.212195 1.152967 -2.568268 20 1 0 2.726296 0.586500 -1.879920 21 6 0 1.381206 1.502380 -0.463930 22 1 0 2.096200 1.275046 0.317697 23 8 0 -0.210298 -0.554460 -0.919007 24 1 0 -0.285820 -1.393553 0.966935 25 1 0 -0.121718 0.635418 0.907322 26 8 0 -2.813584 0.138236 -0.530660 27 6 0 -4.334796 -1.416771 0.478537 28 1 0 -4.442004 -2.221633 1.204999 29 1 0 -4.952360 -0.583193 0.810450 30 1 0 -4.707532 -1.757315 -0.489078 31 6 0 -3.675346 2.365400 -0.429185 32 1 0 -4.628346 1.989212 -0.061089 33 1 0 -3.515174 3.364555 -0.024010 34 1 0 -3.726256 2.435713 -1.516608 35 8 0 -2.076762 -3.246267 0.592390 36 1 0 -2.891648 -3.694120 0.366305 37 17 0 1.676848 3.219543 -0.906487 38 1 0 0.725363 -3.463237 0.270222 39 35 0 2.798531 -1.413783 0.636038 40 8 0 0.114335 2.647601 1.665781 41 6 0 0.694333 2.107576 2.856970 42 1 0 1.719641 1.779297 2.684054 43 1 0 0.675017 2.858786 3.643792 44 1 0 0.080392 1.261238 3.153761 45 1 0 0.604153 3.429286 1.391210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781003 0.2288439 0.1553752 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4561617324 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4093802322 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000102 0.000441 Ang= 0.05 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2451 1015. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2129 489. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703751 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000338 0.000003119 0.000000539 2 6 -0.000000613 0.000000405 0.000001814 3 1 -0.000001023 0.000000417 0.000001449 4 1 0.000000129 -0.000000316 0.000001116 5 6 -0.000002070 0.000001118 0.000002242 6 1 0.000000648 0.000000002 -0.000003348 7 6 -0.000002806 -0.000001224 -0.000004064 8 1 0.000000570 0.000001870 0.000001557 9 6 -0.000003484 0.000001859 0.000002168 10 1 0.000000034 -0.000002845 -0.000004222 11 6 0.000001251 0.000004255 -0.000003332 12 6 0.000005135 0.000005286 -0.000002430 13 1 -0.000000939 -0.000003630 -0.000006741 14 6 0.000001767 -0.000000574 0.000000821 15 1 0.000000220 -0.000000019 -0.000000552 16 6 0.000000601 0.000004326 -0.000000907 17 1 -0.000000102 0.000000530 -0.000002041 18 6 -0.000000656 0.000002885 0.000001469 19 1 -0.000000224 0.000000710 0.000001527 20 1 -0.000001348 0.000000232 0.000000073 21 6 0.000000964 0.000002016 0.000002830 22 1 -0.000004724 0.000000431 -0.000006726 23 8 -0.000002556 0.000003653 -0.000001201 24 1 0.000000835 0.000002889 0.000008274 25 1 0.000000803 -0.000000013 -0.000002270 26 8 -0.000000589 0.000001706 -0.000002883 27 6 -0.000000085 -0.000000827 -0.000000788 28 1 0.000001632 0.000000423 -0.000001400 29 1 0.000002041 -0.000000211 -0.000000742 30 1 -0.000003645 -0.000003132 0.000000454 31 6 -0.000000703 -0.000005291 -0.000002469 32 1 0.000003697 0.000000765 -0.000000688 33 1 0.000000351 0.000003236 0.000001905 34 1 0.000000055 -0.000000881 0.000005091 35 8 -0.000017734 -0.000019768 -0.000016351 36 1 0.000022686 0.000011490 0.000009271 37 17 -0.000001776 -0.000003228 0.000006287 38 1 0.000003073 -0.000004813 0.000006657 39 35 -0.000000281 0.000001722 -0.000000112 40 8 0.000013254 -0.000007292 0.000017053 41 6 0.000008754 -0.000021405 -0.000003012 42 1 -0.000034925 0.000003139 0.000004501 43 1 0.000001602 -0.000005046 -0.000001738 44 1 0.000014591 0.000027666 -0.000012530 45 1 -0.000004070 -0.000005640 0.000003447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034925 RMS 0.000006674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 55 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00005 0.00026 0.00077 0.00112 Eigenvalues --- 0.00147 0.00211 0.00227 0.00290 0.00335 Eigenvalues --- 0.00351 0.00411 0.00462 0.00527 0.00601 Eigenvalues --- 0.00781 0.00845 0.00935 0.01085 0.01260 Eigenvalues --- 0.01369 0.01572 0.01763 0.01885 0.02167 Eigenvalues --- 0.02385 0.02555 0.02639 0.02869 0.03160 Eigenvalues --- 0.03209 0.03331 0.04048 0.04121 0.04247 Eigenvalues --- 0.04604 0.04917 0.04972 0.05037 0.05173 Eigenvalues --- 0.05380 0.05575 0.05666 0.05761 0.05926 Eigenvalues --- 0.06142 0.06153 0.06338 0.06431 0.06503 Eigenvalues --- 0.06847 0.07113 0.07404 0.07958 0.08259 Eigenvalues --- 0.09078 0.09297 0.09599 0.09896 0.10095 Eigenvalues --- 0.10529 0.10807 0.11245 0.11334 0.11792 Eigenvalues --- 0.12758 0.13058 0.13430 0.13449 0.14106 Eigenvalues --- 0.14854 0.14956 0.15839 0.16227 0.17505 Eigenvalues --- 0.18170 0.18542 0.19175 0.19285 0.19624 Eigenvalues --- 0.20965 0.23663 0.24148 0.25429 0.27691 Eigenvalues --- 0.29749 0.31014 0.32372 0.34583 0.35891 Eigenvalues --- 0.38183 0.40630 0.44459 0.49087 0.49859 Eigenvalues --- 0.51505 0.53051 0.57168 0.58532 0.61199 Eigenvalues --- 0.63555 0.65955 0.67489 0.68467 0.72857 Eigenvalues --- 0.73211 0.73543 0.75728 0.76747 0.78922 Eigenvalues --- 0.80996 0.81013 0.81991 0.83605 0.84037 Eigenvalues --- 0.84206 0.84888 0.85433 0.86246 0.87435 Eigenvalues --- 0.87837 0.89081 0.91097 0.92021 0.93015 Eigenvalues --- 0.95586 0.98911 1.18597 1.20376 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54314 0.45144 -0.26649 -0.21848 -0.21150 Z43 Z45 X4 Z23 Z3 1 -0.19447 -0.16208 -0.14719 -0.13833 0.13137 RFO step: Lambda0=1.288647314D-11 Lambda=-2.63525405D-08. Linear search not attempted -- option 19 set. TrRot= -0.000060 0.000025 0.000070 0.000000 -0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50830 0.00000 0.00000 -0.00013 -0.00020 -0.50849 Y1 2.47717 0.00000 0.00000 -0.00005 -0.00002 2.47715 Z1 0.14736 0.00000 0.00000 0.00001 0.00007 0.14744 X2 -2.88274 0.00000 0.00000 -0.00017 -0.00022 -2.88296 Y2 3.24031 0.00000 0.00000 0.00005 0.00007 3.24038 Z2 -1.12930 0.00000 0.00000 0.00016 0.00019 -1.12911 X3 -2.64877 0.00000 0.00000 -0.00018 -0.00020 -2.64898 Y3 2.94501 0.00000 0.00000 0.00029 0.00031 2.94532 Z3 -3.15919 0.00000 0.00000 0.00012 0.00016 -3.15904 X4 -3.09828 0.00000 0.00000 -0.00021 -0.00026 -3.09854 Y4 5.27446 0.00000 0.00000 0.00002 0.00004 5.27450 Z4 -0.88924 0.00000 0.00000 0.00037 0.00040 -0.88884 X5 -5.26409 0.00000 0.00000 -0.00019 -0.00025 -5.26434 Y5 1.88134 0.00000 0.00000 -0.00005 -0.00003 1.88131 Z5 -0.21281 0.00000 0.00000 -0.00001 -0.00001 -0.21282 X6 -5.25093 0.00000 0.00000 -0.00029 -0.00037 -5.25131 Y6 1.83005 0.00000 0.00000 -0.00014 -0.00012 1.82993 Z6 1.85455 0.00000 0.00000 -0.00002 -0.00002 1.85453 X7 -5.15197 0.00000 0.00000 -0.00034 -0.00040 -5.15237 Y7 -2.67386 0.00000 0.00000 -0.00015 -0.00013 -2.67399 Z7 0.52341 0.00000 0.00000 -0.00027 -0.00026 0.52315 X8 -4.64299 0.00000 0.00000 -0.00061 -0.00070 -4.64370 Y8 -1.99838 0.00000 0.00000 -0.00023 -0.00021 -1.99859 Z8 2.41434 0.00000 0.00000 -0.00015 -0.00014 2.41420 X9 -3.02863 0.00000 0.00000 -0.00015 -0.00020 -3.02883 Y9 -4.43765 0.00000 0.00000 -0.00004 -0.00002 -4.43767 Z9 -0.39072 0.00000 0.00000 -0.00010 -0.00007 -0.39078 X10 -3.34195 0.00000 0.00000 0.00006 0.00004 -3.34191 Y10 -4.87381 0.00000 0.00000 -0.00009 -0.00007 -4.87388 Z10 -2.39059 0.00000 0.00000 -0.00013 -0.00010 -2.39068 X11 -0.42596 0.00000 0.00000 -0.00023 -0.00029 -0.42624 Y11 -3.25028 0.00000 0.00000 0.00016 0.00018 -3.25009 Z11 -0.09730 0.00000 0.00000 0.00010 0.00017 -0.09713 X12 1.81090 0.00001 0.00000 -0.00006 -0.00011 1.81079 Y12 -4.90467 0.00001 0.00000 0.00015 0.00018 -4.90449 Z12 -0.82383 0.00000 0.00000 0.00052 0.00061 -0.82322 X13 1.35452 0.00000 0.00000 0.00014 0.00012 1.35464 Y13 -6.02794 0.00000 0.00000 -0.00011 -0.00009 -6.02803 Z13 -2.49341 -0.00001 0.00000 0.00060 0.00069 -2.49272 X14 3.81541 0.00000 0.00000 -0.00009 -0.00013 3.81528 Y14 -2.97127 0.00000 0.00000 0.00015 0.00018 -2.97109 Z14 -1.54392 0.00000 0.00000 0.00047 0.00059 -1.54333 X15 5.30909 0.00000 0.00000 0.00001 -0.00001 5.30908 Y15 -3.71618 0.00000 0.00000 0.00007 0.00010 -3.71608 Z15 -2.72781 0.00000 0.00000 0.00065 0.00079 -2.72702 X16 2.22081 0.00000 0.00000 -0.00005 -0.00008 2.22074 Y16 -1.01228 0.00000 0.00000 -0.00001 0.00001 -1.01227 Z16 -2.91788 0.00000 0.00000 0.00014 0.00024 -2.91765 X17 1.98428 0.00000 0.00000 0.00014 0.00014 1.98442 Y17 -1.74105 0.00000 0.00000 -0.00020 -0.00017 -1.74122 Z17 -4.83633 0.00000 0.00000 0.00018 0.00027 -4.83606 X18 2.94553 0.00000 0.00000 -0.00019 -0.00021 2.94532 Y18 1.75231 0.00000 0.00000 0.00000 0.00003 1.75234 Z18 -3.09520 0.00000 0.00000 -0.00002 0.00009 -3.09511 X19 2.02728 0.00000 0.00000 -0.00030 -0.00030 2.02698 Y19 2.54827 0.00000 0.00000 -0.00012 -0.00009 2.54818 Z19 -4.75556 0.00000 0.00000 -0.00001 0.00008 -4.75547 X20 4.97406 0.00000 0.00000 -0.00021 -0.00023 4.97383 Y20 1.98827 0.00000 0.00000 0.00009 0.00012 1.98839 Z20 -3.33165 0.00000 0.00000 -0.00009 0.00004 -3.33161 X21 2.06943 0.00000 0.00000 -0.00019 -0.00025 2.06919 Y21 3.27655 0.00000 0.00000 -0.00001 0.00001 3.27656 Z21 -0.77820 0.00000 0.00000 -0.00006 0.00004 -0.77816 X22 3.41333 0.00000 0.00000 -0.00018 -0.00025 3.41308 Y22 3.09193 0.00000 0.00000 -0.00004 -0.00001 3.09193 Z22 0.75533 -0.00001 0.00000 -0.00014 -0.00003 0.75530 X23 -0.19681 0.00000 0.00000 -0.00017 -0.00021 -0.19702 Y23 -1.07063 0.00000 0.00000 0.00002 0.00005 -1.07058 Z23 -1.70478 0.00000 0.00000 -0.00007 0.00000 -1.70478 X24 -0.21142 0.00000 0.00000 -0.00048 -0.00056 -0.21198 Y24 -2.63657 0.00000 0.00000 0.00035 0.00038 -2.63620 Z24 1.87066 0.00001 0.00000 0.00011 0.00018 1.87084 X25 -0.55302 0.00000 0.00000 -0.00012 -0.00021 -0.55323 Y25 1.19371 0.00000 0.00000 -0.00015 -0.00012 1.19359 Z25 1.72173 0.00000 0.00000 -0.00009 -0.00003 1.72171 X26 -5.29269 0.00000 0.00000 -0.00017 -0.00021 -5.29290 Y26 -0.61417 0.00000 0.00000 -0.00001 0.00001 -0.61416 Z26 -1.17835 0.00000 0.00000 -0.00015 -0.00015 -1.17850 X27 -7.70070 0.00000 0.00000 -0.00029 -0.00036 -7.70106 Y27 -3.98809 0.00000 0.00000 -0.00025 -0.00023 -3.98832 Z27 0.65303 0.00000 0.00000 -0.00065 -0.00068 0.65235 X28 -7.69703 0.00000 0.00000 -0.00031 -0.00039 -7.69742 Y28 -5.51329 0.00000 0.00000 -0.00034 -0.00032 -5.51362 Z28 2.03605 0.00000 0.00000 -0.00077 -0.00079 2.03526 X29 -9.14271 0.00000 0.00000 -0.00039 -0.00046 -9.14317 Y29 -2.63094 0.00000 0.00000 -0.00034 -0.00032 -2.63126 Z29 1.21472 0.00000 0.00000 -0.00071 -0.00075 1.21397 X30 -8.21127 0.00000 0.00000 -0.00008 -0.00012 -8.21139 Y30 -4.75284 0.00000 0.00000 -0.00017 -0.00016 -4.75300 Z30 -1.19311 0.00000 0.00000 -0.00073 -0.00077 -1.19388 X31 -7.61901 0.00000 0.00000 -0.00013 -0.00018 -7.61919 Y31 3.25684 -0.00001 0.00000 0.00000 0.00002 3.25687 Z31 -1.10283 0.00000 0.00000 -0.00008 -0.00011 -1.10294 X32 -9.29947 0.00000 0.00000 -0.00016 -0.00022 -9.29968 Y32 2.25375 0.00000 0.00000 0.00006 0.00008 2.25383 Z32 -0.46851 0.00000 0.00000 -0.00010 -0.00015 -0.46866 X33 -7.67262 0.00000 0.00000 -0.00010 -0.00016 -7.67279 Y33 5.17338 0.00000 0.00000 0.00004 0.00006 5.17344 Z33 -0.34990 0.00000 0.00000 -0.00013 -0.00016 -0.35006 X34 -7.65356 0.00000 0.00000 -0.00007 -0.00009 -7.65365 Y34 3.35938 0.00000 0.00000 -0.00006 -0.00005 3.35933 Z34 -3.16146 0.00001 0.00000 -0.00008 -0.00011 -3.16157 X35 -2.92043 -0.00002 0.00000 -0.00002 -0.00009 -2.92052 Y35 -6.66693 -0.00002 0.00000 -0.00007 -0.00005 -6.66698 Z35 1.07668 -0.00002 0.00000 -0.00015 -0.00012 1.07657 X36 -4.27568 0.00002 0.00000 0.00069 0.00063 -4.27504 Y36 -7.76559 0.00001 0.00000 -0.00061 -0.00059 -7.76618 Z36 0.60090 0.00001 0.00000 -0.00065 -0.00063 0.60027 X37 2.10185 0.00000 0.00000 -0.00023 -0.00028 2.10157 Y37 6.56431 0.00000 0.00000 -0.00007 -0.00004 6.56427 Z37 -1.63313 0.00001 0.00000 0.00004 0.00014 -1.63299 X38 2.38765 0.00000 0.00000 -0.00014 -0.00021 2.38744 Y38 -6.17284 0.00000 0.00000 0.00037 0.00039 -6.17244 Z38 0.67840 0.00001 0.00000 0.00078 0.00088 0.67929 X39 5.55928 0.00000 0.00000 -0.00035 -0.00043 5.55886 Y39 -1.68541 0.00000 0.00000 0.00043 0.00046 -1.68495 Z39 1.47184 0.00000 0.00000 0.00050 0.00064 1.47248 X40 -0.81760 0.00001 0.00000 0.00042 0.00032 -0.81728 Y40 5.02493 -0.00001 0.00000 -0.00041 -0.00038 5.02454 Z40 3.12313 0.00002 0.00000 0.00032 0.00038 3.12350 X41 0.34434 0.00001 0.00000 0.00197 0.00184 0.34618 Y41 4.21914 -0.00002 0.00000 0.00003 0.00006 4.21920 Z41 5.42755 0.00000 0.00000 -0.00040 -0.00032 5.42723 X42 2.37069 -0.00003 0.00000 0.00207 0.00194 2.37263 Y42 3.93587 0.00000 0.00000 0.00209 0.00212 3.93798 Z42 5.18384 0.00000 0.00000 -0.00110 -0.00100 5.18285 X43 0.00733 0.00000 0.00000 0.00105 0.00090 0.00822 Y43 5.62044 -0.00001 0.00000 -0.00082 -0.00080 5.61964 Z43 6.89389 0.00000 0.00000 0.00019 0.00026 6.89414 X44 -0.54885 0.00001 0.00000 0.00394 0.00380 -0.54504 Y44 2.44890 0.00003 0.00000 -0.00094 -0.00092 2.44798 Z44 5.96323 -0.00001 0.00000 -0.00078 -0.00071 5.96252 X45 -0.13630 0.00000 0.00000 -0.00082 -0.00092 -0.13722 Y45 6.63508 -0.00001 0.00000 0.00006 0.00008 6.63516 Z45 2.62187 0.00000 0.00000 0.00013 0.00020 2.62207 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003805 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-1.377423D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269083 1.310851 0.078020 2 6 0 -1.525597 1.714737 -0.597499 3 1 0 -1.401777 1.558598 -1.671690 4 1 0 -1.639677 2.791144 -0.470354 5 6 0 -2.785766 0.995544 -0.112622 6 1 0 -2.778872 0.968356 0.981374 7 6 0 -2.726517 -1.415013 0.276838 8 1 0 -2.457338 -1.057607 1.277538 9 6 0 -1.602788 -2.348313 -0.206794 10 1 0 -1.768462 -2.579148 -1.265095 11 6 0 -0.225559 -1.719876 -0.051399 12 6 0 0.958228 -2.595346 -0.435629 13 1 0 0.716842 -3.189895 -1.319090 14 6 0 2.018961 -1.572231 -0.816694 15 1 0 2.809445 -1.966464 -1.443075 16 6 0 1.175165 -0.535670 -1.543952 17 1 0 1.050110 -0.921411 -2.559131 18 6 0 1.558597 0.927296 -1.637862 19 1 0 1.072632 1.348440 -2.516487 20 1 0 2.632038 1.052211 -1.763014 21 6 0 1.094967 1.733881 -0.411784 22 1 0 1.806123 1.636177 0.399686 23 8 0 -0.104257 -0.566529 -0.902132 24 1 0 -0.112177 -1.395015 0.990004 25 1 0 -0.292756 0.631620 0.911090 26 8 0 -2.800883 -0.324998 -0.623633 27 6 0 -4.075224 -2.110530 0.345210 28 1 0 -4.073299 -2.917680 1.077013 29 1 0 -4.838357 -1.392405 0.642403 30 1 0 -4.345279 -2.515180 -0.631776 31 6 0 -4.031901 1.723459 -0.583653 32 1 0 -4.921179 1.192676 -0.248003 33 1 0 -4.060263 2.737669 -0.185245 34 1 0 -4.050139 1.777682 -1.673032 35 8 0 -1.545472 -3.528015 0.569696 36 1 0 -2.262255 -4.109684 0.317648 37 17 0 1.112103 3.473661 -0.864143 38 1 0 1.263379 -3.266316 0.359463 39 35 0 2.941620 -0.891635 0.779203 40 8 0 -0.432488 2.658874 1.652885 41 6 0 0.183192 2.232702 2.871967 42 1 0 1.255543 2.083892 2.742644 43 1 0 0.004351 2.973786 3.648224 44 1 0 -0.288423 1.295415 3.155230 45 1 0 -0.072615 3.511175 1.387540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482659 0.000000 3 H 2.099015 1.092518 0.000000 4 H 2.090577 1.089878 1.737520 0.000000 5 C 2.543513 1.529827 2.159432 2.160017 0.000000 6 H 2.689311 2.149564 3.046888 2.593807 1.094356 7 C 3.675438 3.464392 3.793951 4.408092 2.442535 8 H 3.440479 3.474161 4.081260 4.305413 2.501168 9 C 3.905044 4.082522 4.177353 5.146343 3.548195 10 H 4.379976 4.352254 4.173813 5.430307 3.891211 11 C 3.033801 3.712801 3.841513 4.746004 3.732548 12 C 4.126560 4.977188 4.934847 5.980350 5.197722 13 H 4.814631 5.441014 5.211627 6.484317 5.589430 14 C 3.787851 4.839018 4.715353 5.704790 5.493140 15 H 4.746773 5.749681 5.496610 6.586024 6.469156 16 C 2.850664 3.640634 3.323087 4.488167 4.481327 17 H 3.698355 4.175110 3.598576 5.037958 4.937011 18 C 2.536096 3.348832 3.027128 3.881490 4.604836 19 H 2.921144 3.250767 2.623080 3.691162 4.559643 20 H 3.445694 4.368443 4.066502 4.789824 5.663887 21 C 1.509799 2.627206 2.802110 2.932493 3.961657 22 H 2.125037 3.478636 3.819324 3.736904 4.664581 23 O 2.124246 2.705029 2.606135 3.717246 3.202170 24 H 2.859727 3.766759 4.179893 4.689331 3.752150 25 H 1.075137 2.229099 2.959724 2.895881 2.719472 26 O 3.094888 2.405734 2.569796 3.328999 1.416048 27 C 5.124835 4.692756 4.967665 5.533845 3.394113 28 H 5.774990 5.545634 5.893170 6.395899 4.287924 29 H 5.338949 4.708085 5.086602 5.382552 3.238131 30 H 5.635397 5.083697 5.132376 5.958474 3.876440 31 C 3.842766 2.506357 2.851062 2.622121 1.518085 32 H 4.665003 3.453212 3.814049 3.656883 2.148762 33 H 4.059331 2.764214 3.266080 2.437906 2.159772 34 H 4.192910 2.744821 2.657408 2.878170 2.155286 35 O 5.028472 5.371144 5.560403 6.404869 4.739881 36 H 5.780342 5.941720 6.068550 6.973520 5.150005 37 Cl 2.733696 3.181568 3.261778 2.862375 4.679662 38 H 4.835091 5.788355 5.874388 6.768246 5.897618 39 Br 3.956161 5.352057 5.556583 6.009371 6.095880 40 O 2.079439 2.674045 3.633584 2.446006 3.379586 41 C 2.976659 3.901980 4.859153 3.847833 4.387829 42 H 3.165801 4.362061 5.179153 4.382449 5.066480 43 H 3.947971 4.685309 5.681676 4.438341 5.083519 44 H 3.077309 3.973589 4.960643 4.148246 4.123772 45 H 2.568047 3.046100 3.864986 2.534935 3.992502 6 7 8 9 10 6 H 0.000000 7 C 2.485873 0.000000 8 H 2.072589 1.096174 0.000000 9 C 3.714191 1.538738 2.144625 0.000000 10 H 4.318836 2.156534 3.042141 1.095780 0.000000 11 C 3.848717 2.540763 2.680581 1.521789 2.142885 12 C 5.354791 3.934227 4.118940 2.583059 2.850108 13 H 5.899424 4.189739 4.622180 2.706686 2.559817 14 C 5.718989 4.872381 4.968692 3.753845 3.944556 15 H 6.761687 5.823150 5.997229 4.598043 4.622152 16 C 4.926842 4.394501 4.629071 3.576407 3.594232 17 H 5.546847 4.748608 5.200074 3.821964 3.516670 18 C 5.067122 5.245445 5.344823 4.771994 4.848033 19 H 5.216664 5.465609 5.713526 5.114542 5.006371 20 H 6.067673 6.241979 6.292697 5.649703 5.727049 21 C 4.187308 4.999347 4.823389 4.897368 5.246864 22 H 4.669746 5.465316 5.119003 5.278698 5.772185 23 O 3.613452 2.997690 3.244859 2.429784 2.636657 24 H 3.563265 2.709940 2.386692 2.136123 3.038243 25 H 2.509802 3.242557 2.770052 3.441780 4.150002 26 O 2.061383 1.415808 2.066202 2.388093 2.560968 27 C 3.400702 1.519021 2.143697 2.544442 2.851988 28 H 4.097068 2.170739 2.472127 2.841788 3.303384 29 H 3.151122 2.143365 2.486913 3.479051 3.804098 30 H 4.146193 2.157855 3.055212 2.780235 2.654274 31 C 2.142328 3.506349 3.698325 4.756253 4.909169 32 H 2.480155 3.448484 3.669001 4.853042 5.020035 33 H 2.476577 4.386020 4.371868 5.648616 5.889565 34 H 3.052376 3.968283 4.391098 5.016295 4.935021 35 O 4.680610 2.438321 2.726803 1.413477 2.077627 36 H 5.147225 2.734676 3.205405 1.952527 2.256424 37 Cl 4.982186 6.319492 6.153056 6.457409 6.715275 38 H 5.887191 4.399252 4.423233 3.062400 3.507628 39 Br 6.018677 5.714375 5.424448 4.872961 5.404788 40 O 2.968888 4.873667 4.248898 5.468083 6.142989 41 C 3.734533 5.339188 4.510071 5.801224 6.639137 42 H 4.541255 5.846310 5.079472 6.042655 6.852045 43 H 4.345132 6.171341 5.285092 6.765265 7.623559 44 H 3.321889 4.644982 3.710341 5.129085 6.061520 45 H 3.735602 5.704751 5.154879 6.262342 6.855976 11 12 13 14 15 11 C 0.000000 12 C 1.521654 0.000000 13 H 2.157803 1.091906 0.000000 14 C 2.375993 1.522212 2.136528 0.000000 15 H 3.347957 2.199419 2.427168 1.082884 0.000000 16 C 2.364758 2.348979 2.702874 1.521629 2.174447 17 H 2.924653 2.705506 2.606681 2.097219 2.330874 18 C 3.564771 3.770253 4.214431 2.670933 3.158545 19 H 4.144456 4.460550 4.707104 3.509295 3.893240 20 H 4.333584 4.227086 4.675522 2.856410 3.040761 21 C 3.715118 4.331451 5.020931 3.456601 4.206608 22 H 3.948962 4.395732 5.237527 3.437842 4.169106 23 O 1.438287 2.337220 2.780307 2.350913 3.277513 24 H 1.096773 2.149184 3.039865 2.799520 3.844776 25 H 2.541738 3.713747 4.538388 3.631285 4.681429 26 O 2.984197 4.395536 4.589737 4.982345 5.902684 27 C 3.889708 5.116678 5.186407 6.227269 7.114589 28 H 4.184872 5.263862 5.362915 6.520122 7.391063 29 H 4.676164 6.017442 6.159436 7.013138 7.947807 30 H 4.235734 5.307738 5.152932 6.436373 7.221452 31 C 5.160241 6.601164 6.872588 6.894114 7.820367 32 H 5.529056 6.996552 7.220903 7.492240 8.436285 33 H 5.881546 7.327277 7.696906 7.478699 8.420445 34 H 5.430471 6.763008 6.893925 6.984927 7.818273 35 O 2.323208 2.854656 2.966463 4.295620 5.045294 36 H 3.161568 3.637603 3.521355 5.104333 5.780630 37 Cl 5.424271 6.086061 6.690754 5.126955 5.728097 38 H 2.185685 1.084200 1.766942 2.196400 2.707227 39 Br 3.377411 2.883104 3.825503 1.965044 2.472094 40 O 4.703281 5.822612 6.660458 5.478200 6.441184 41 C 4.933155 5.903466 6.874176 5.608367 6.568850 42 H 4.946614 5.664369 6.678376 5.159353 6.028286 43 H 5.980847 6.971583 7.948133 6.682845 7.628627 44 H 4.402091 5.439340 6.414678 5.415126 6.432810 45 H 5.427507 6.455709 7.270036 5.922360 6.806114 16 17 18 19 20 16 C 0.000000 17 H 1.093172 0.000000 18 C 1.515292 2.127208 0.000000 19 H 2.122783 2.270364 1.088809 0.000000 20 H 2.166064 2.651694 1.087907 1.757049 0.000000 21 C 2.537538 3.415214 1.539091 2.139822 2.157101 22 H 2.982072 3.983392 2.171493 3.020739 2.387556 23 O 1.431713 2.050402 2.353273 2.767366 3.293743 24 H 2.969285 3.764515 3.884623 4.607146 4.593336 25 H 3.089431 4.032075 3.164189 3.758510 3.985241 26 O 4.086603 4.351093 4.647792 4.624652 5.719399 27 C 5.797904 6.009846 6.700813 6.830388 7.709403 28 H 6.331650 6.592113 7.339798 7.589046 8.293812 29 H 6.455740 6.719055 7.176464 7.240898 8.220035 30 H 5.935134 5.946850 6.907865 6.916174 7.917634 31 C 5.756680 6.060090 5.744467 5.471082 6.800702 32 H 6.467771 6.742920 6.632468 6.410621 7.704939 33 H 6.322226 6.718640 6.079403 5.806140 7.079338 34 H 5.715948 5.838049 5.672946 5.209458 6.722046 35 O 4.563277 4.829181 5.861600 6.337098 6.623563 36 H 5.296695 5.423348 6.617711 6.996064 7.411371 37 Cl 4.067045 4.710997 2.698513 2.692278 2.996931 38 H 3.329744 3.749967 4.654336 5.440905 5.002780 39 Br 2.940089 3.837078 3.326178 4.401434 3.215158 40 O 4.796814 5.723428 4.218033 4.622369 4.862207 41 C 5.305491 6.340095 4.892278 5.532491 5.373402 42 H 5.024288 6.097776 4.540748 5.313455 4.822868 43 H 6.375404 7.402529 5.877628 6.464259 6.314957 44 H 5.251406 6.273748 5.149828 5.832980 5.725152 45 H 5.150491 6.040244 4.300040 4.607650 4.825728 21 22 23 24 25 21 C 0.000000 22 H 1.083407 0.000000 23 O 2.640163 3.193148 0.000000 24 H 3.634858 3.635447 2.065582 0.000000 25 H 2.211504 2.382428 2.181482 2.036193 0.000000 26 O 4.411520 5.110567 2.721708 3.313291 3.092118 27 C 6.487172 6.973594 4.439412 4.078413 4.706024 28 H 7.110872 7.467528 5.019783 4.244592 5.188214 29 H 6.788910 7.306184 5.047709 4.738945 4.983107 30 H 6.906460 7.492491 4.675105 4.669485 5.357772 31 C 5.129758 5.920903 4.557616 5.250286 4.172238 32 H 6.042660 6.772945 5.169664 5.599580 4.804225 33 H 5.256929 5.997492 5.204002 5.835038 4.453258 34 H 5.297620 6.213854 4.653987 5.715357 4.702028 35 O 5.968481 6.158812 3.607462 2.603974 4.357569 36 H 6.778662 7.040834 4.324208 3.527652 5.168274 37 Cl 1.797709 2.335653 4.219491 5.351703 3.633494 38 H 5.062129 4.932608 3.278857 2.406554 4.233172 39 Br 3.423727 2.797002 3.494273 3.102178 3.577553 40 O 2.729760 2.761847 4.127841 4.120197 2.163226 41 C 3.444296 3.016939 4.707669 4.097482 2.575855 42 H 3.177846 2.448069 4.707247 4.128583 2.803732 43 H 4.382975 3.948238 5.766400 5.115285 3.614681 44 H 3.850923 3.477968 4.467990 3.457988 2.340258 45 H 2.785604 2.832160 4.676673 4.922428 2.926996 26 27 28 29 30 26 O 0.000000 27 C 2.398067 0.000000 28 H 3.351602 1.089509 0.000000 29 H 2.625548 1.089219 1.760870 0.000000 30 H 2.679948 1.091409 1.776496 1.768412 0.000000 31 C 2.390226 3.945140 4.929472 3.444154 4.250481 32 H 2.634405 3.461027 4.401090 2.735384 3.771888 33 H 3.340382 4.877155 5.794518 4.283450 5.279493 34 H 2.661417 4.380881 5.441480 4.003995 4.427188 35 O 3.641347 2.908488 2.649488 3.925456 3.210653 36 H 3.937001 2.698932 2.297257 3.758374 2.789774 37 Cl 5.458857 7.717129 8.456105 7.833023 8.105753 38 H 5.112343 5.462300 5.395976 6.389270 5.744894 39 Br 5.938465 7.135135 7.307711 7.797277 7.597740 40 O 4.437942 6.142210 6.684690 6.070059 6.877532 41 C 5.259825 6.586522 6.918527 6.582424 7.438122 42 H 5.795616 7.194298 7.495772 7.323337 7.994209 43 H 6.082769 7.307742 7.612341 7.179861 8.207706 44 H 4.818506 5.816917 6.032780 5.851544 6.732022 45 H 5.119032 6.979318 7.578395 6.878417 7.658345 31 32 33 34 35 31 C 0.000000 32 H 1.088673 0.000000 33 H 1.090025 1.769779 0.000000 34 H 1.090880 1.769647 1.770646 0.000000 35 O 5.923725 5.860798 6.793593 6.281211 0.000000 36 H 6.161944 5.958595 7.097322 6.466871 0.956894 37 Cl 5.440832 6.479430 5.268392 5.493577 7.625094 38 H 7.336710 7.648554 8.042743 7.603054 2.828838 39 Br 7.571399 8.198970 7.945337 7.875494 5.208492 40 O 4.339686 5.090330 4.067639 4.992556 6.378842 41 C 5.474271 6.072106 5.254375 6.227772 6.440077 42 H 6.257093 6.920269 6.103913 6.909574 6.637837 43 H 5.980253 6.527924 5.592167 6.795978 7.358852 44 H 5.308115 5.749346 5.240768 6.139641 5.615214 45 H 4.770479 5.617741 4.355835 5.309688 7.237981 36 37 38 39 40 36 H 0.000000 37 Cl 8.383916 0.000000 38 H 3.625343 6.851816 0.000000 39 Br 6.135894 5.010342 2.937990 0.000000 40 O 7.137526 3.063507 6.297363 4.975343 0.000000 41 C 7.261585 4.044919 6.141553 4.663697 1.430680 42 H 7.524353 3.867939 5.856990 3.943566 2.089887 43 H 8.148975 4.673163 7.165192 5.639176 2.066730 44 H 6.415838 4.781379 5.570798 4.567480 2.033916 45 H 8.001043 2.544610 6.983996 5.370328 0.962462 41 42 43 44 45 41 C 0.000000 42 H 1.090323 0.000000 43 H 1.088010 1.782545 0.000000 44 H 1.086815 1.782064 1.773609 0.000000 45 H 1.975716 2.374331 2.324952 2.842691 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014673 1.311109 0.077924 2 6 0 -1.209152 1.931454 -0.543904 3 1 0 -1.155559 1.770135 -1.623117 4 1 0 -1.132961 3.009877 -0.405946 5 6 0 -2.553735 1.431125 -0.012736 6 1 0 -2.509127 1.389312 1.079910 7 6 0 -2.891399 -0.959089 0.359876 8 1 0 -2.526578 -0.665403 1.350962 9 6 0 -1.962934 -2.063809 -0.174221 10 1 0 -2.206494 -2.249665 -1.226301 11 6 0 -0.493725 -1.680931 -0.070911 12 6 0 0.507592 -2.740149 -0.507776 13 1 0 0.134242 -3.273714 -1.384234 14 6 0 1.711675 -1.907730 -0.925379 15 1 0 2.398429 -2.422773 -1.585484 16 6 0 1.029445 -0.733571 -1.611866 17 1 0 0.801133 -1.079519 -2.623408 18 6 0 1.652827 0.643874 -1.712613 19 1 0 1.212080 1.152666 -2.568405 20 1 0 2.726168 0.585865 -1.880294 21 6 0 1.381488 1.502004 -0.464099 22 1 0 2.096510 1.274436 0.317392 23 8 0 -0.210609 -0.554373 -0.919075 24 1 0 -0.286272 -1.393316 0.966947 25 1 0 -0.121492 0.635322 0.907274 26 8 0 -2.813666 0.138995 -0.530452 27 6 0 -4.335280 -1.415748 0.478600 28 1 0 -4.442642 -2.220653 1.204984 29 1 0 -4.952641 -0.582052 0.810585 30 1 0 -4.708101 -1.756136 -0.489033 31 6 0 -3.674796 2.366391 -0.428765 32 1 0 -4.627864 1.990479 -0.060581 33 1 0 -3.514288 3.365507 -0.023599 34 1 0 -3.725783 2.436716 -1.516182 35 8 0 -2.077562 -3.245792 0.592391 36 1 0 -2.892280 -3.693758 0.366101 37 17 0 1.677519 3.219077 -0.906576 38 1 0 0.724464 -3.463274 0.270393 39 35 0 2.798120 -1.414339 0.635902 40 8 0 0.115462 2.647228 1.665979 41 6 0 0.696280 2.107097 2.856673 42 1 0 1.721702 1.779616 2.683264 43 1 0 0.676712 2.857917 3.643852 44 1 0 0.083075 1.260230 3.153259 45 1 0 0.604847 3.429144 1.391312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781135 0.2288454 0.1553784 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4765532688 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4297712078 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000048 0.000132 Ang= -0.02 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1542 1205. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2422 1021. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703748 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001062 -0.000001511 -0.000000019 2 6 -0.000000859 -0.000000241 0.000000878 3 1 -0.000000525 0.000000683 0.000001217 4 1 -0.000000487 0.000000108 0.000001288 5 6 -0.000001284 0.000000741 0.000000580 6 1 0.000000544 -0.000001059 -0.000000879 7 6 0.000002335 -0.000001016 -0.000002666 8 1 0.000002427 -0.000000068 -0.000000438 9 6 0.000002756 -0.000001488 -0.000002993 10 1 -0.000000065 0.000002149 -0.000001483 11 6 0.000000879 -0.000002137 0.000000310 12 6 -0.000000686 -0.000001367 -0.000001089 13 1 0.000000923 0.000003088 0.000002864 14 6 -0.000000295 0.000001959 -0.000001693 15 1 0.000001155 0.000000887 -0.000000996 16 6 0.000000407 -0.000000271 -0.000000404 17 1 0.000000236 0.000000788 0.000000360 18 6 0.000000637 -0.000001203 -0.000001109 19 1 -0.000000519 0.000000807 -0.000001375 20 1 -0.000000663 0.000000846 -0.000000223 21 6 -0.000005260 -0.000001013 -0.000002190 22 1 0.000006098 0.000000742 0.000007983 23 8 0.000001655 0.000000058 0.000000385 24 1 -0.000000055 -0.000001522 -0.000003249 25 1 -0.000000098 -0.000001052 0.000002155 26 8 -0.000000751 -0.000001885 -0.000000801 27 6 0.000001696 0.000001022 -0.000002569 28 1 0.000000658 -0.000002292 0.000001014 29 1 -0.000000577 -0.000000604 0.000000260 30 1 -0.000002931 -0.000002622 -0.000001364 31 6 0.000001522 0.000000028 0.000001188 32 1 0.000000197 -0.000000569 -0.000000039 33 1 0.000000457 -0.000003772 -0.000000387 34 1 -0.000000539 0.000000134 0.000003724 35 8 0.000011472 0.000009019 0.000004842 36 1 -0.000012526 -0.000005548 -0.000006291 37 17 -0.000002055 0.000010887 -0.000000086 38 1 -0.000000820 0.000003034 -0.000004381 39 35 0.000001211 0.000001065 0.000000052 40 8 -0.000003914 0.000001572 -0.000001888 41 6 -0.000001631 0.000001818 0.000001576 42 1 0.000000520 0.000000741 -0.000000903 43 1 0.000000655 -0.000001444 0.000002226 44 1 -0.000001812 -0.000005886 0.000003815 45 1 0.000000975 -0.000003607 0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012526 RMS 0.000002809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 56 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 53 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 -0.00007 0.00024 0.00075 0.00111 Eigenvalues --- 0.00144 0.00209 0.00218 0.00290 0.00335 Eigenvalues --- 0.00353 0.00411 0.00460 0.00532 0.00601 Eigenvalues --- 0.00781 0.00846 0.00934 0.01082 0.01257 Eigenvalues --- 0.01370 0.01572 0.01763 0.01885 0.02167 Eigenvalues --- 0.02382 0.02556 0.02638 0.02867 0.03160 Eigenvalues --- 0.03210 0.03331 0.04048 0.04121 0.04248 Eigenvalues --- 0.04604 0.04916 0.04972 0.05037 0.05175 Eigenvalues --- 0.05381 0.05575 0.05666 0.05761 0.05926 Eigenvalues --- 0.06142 0.06152 0.06338 0.06430 0.06502 Eigenvalues --- 0.06847 0.07113 0.07404 0.07957 0.08259 Eigenvalues --- 0.09078 0.09297 0.09599 0.09896 0.10095 Eigenvalues --- 0.10529 0.10807 0.11245 0.11334 0.11792 Eigenvalues --- 0.12759 0.13058 0.13429 0.13449 0.14106 Eigenvalues --- 0.14854 0.14955 0.15839 0.16227 0.17505 Eigenvalues --- 0.18171 0.18542 0.19176 0.19285 0.19624 Eigenvalues --- 0.20966 0.23661 0.24148 0.25429 0.27692 Eigenvalues --- 0.29749 0.31015 0.32373 0.34582 0.35891 Eigenvalues --- 0.38183 0.40630 0.44458 0.49088 0.49860 Eigenvalues --- 0.51504 0.53051 0.57168 0.58532 0.61201 Eigenvalues --- 0.63551 0.65955 0.67489 0.68467 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76747 0.78923 Eigenvalues --- 0.80996 0.81012 0.81992 0.83605 0.84036 Eigenvalues --- 0.84207 0.84888 0.85434 0.86249 0.87433 Eigenvalues --- 0.87837 0.89081 0.91098 0.92021 0.93015 Eigenvalues --- 0.95587 0.98911 1.18592 1.20376 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54317 0.45135 -0.26656 -0.21842 -0.21151 Z43 Z45 X4 Z23 Z3 1 -0.19455 -0.16206 -0.14713 -0.13839 0.13133 RFO step: Lambda0=2.580742217D-11 Lambda=-6.94059053D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 TrRot= -0.003118 -0.000949 0.003292 -0.004721 -0.000788 0.004641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50849 0.00000 0.00000 -0.00424 -0.00729 -0.51578 Y1 2.47715 0.00000 0.00000 -0.00137 -0.00227 2.47488 Z1 0.14744 0.00000 0.00000 0.00864 0.01152 0.15896 X2 -2.88296 0.00000 0.00000 -0.00566 -0.00764 -2.89060 Y2 3.24038 0.00000 0.00000 -0.00283 -0.00355 3.23683 Z2 -1.12911 0.00000 0.00000 0.00983 0.01084 -1.11827 X3 -2.64898 0.00000 0.00000 -0.00322 -0.00362 -2.65259 Y3 2.94532 0.00000 0.00000 0.00379 0.00305 2.94837 Z3 -3.15904 0.00000 0.00000 0.00905 0.01025 -3.14879 X4 -3.09854 0.00000 0.00000 -0.01020 -0.01220 -3.11074 Y4 5.27450 0.00000 0.00000 -0.00378 -0.00448 5.27002 Z4 -0.88884 0.00000 0.00000 0.01437 0.01519 -0.87365 X5 -5.26434 0.00000 0.00000 -0.00558 -0.00838 -5.27272 Y5 1.88131 0.00000 0.00000 -0.00775 -0.00828 1.87303 Z5 -0.21282 0.00000 0.00000 0.00271 0.00185 -0.21098 X6 -5.25131 0.00000 0.00000 -0.00799 -0.01242 -5.26373 Y6 1.82993 0.00000 0.00000 -0.01571 -0.01623 1.81370 Z6 1.85453 0.00000 0.00000 0.00276 0.00190 1.85643 X7 -5.15237 0.00000 0.00000 -0.00742 -0.01116 -5.16353 Y7 -2.67399 0.00000 0.00000 -0.00971 -0.01025 -2.68424 Z7 0.52315 0.00000 0.00000 -0.01396 -0.01472 0.50843 X8 -4.64370 0.00000 0.00000 -0.01167 -0.01685 -4.66054 Y8 -1.99859 0.00000 0.00000 -0.01631 -0.01687 -2.01546 Z8 2.41420 0.00000 0.00000 -0.01047 -0.01084 2.40335 X9 -3.02883 0.00000 0.00000 -0.00469 -0.00784 -3.03667 Y9 -4.43767 0.00000 0.00000 -0.00555 -0.00626 -4.44393 Z9 -0.39078 0.00000 0.00000 -0.01408 -0.01316 -0.40395 X10 -3.34191 0.00000 0.00000 0.00219 0.00058 -3.34133 Y10 -4.87388 0.00000 0.00000 0.00302 0.00233 -4.87155 Z10 -2.39068 0.00000 0.00000 -0.01708 -0.01641 -2.40709 X11 -0.42624 0.00000 0.00000 -0.00647 -0.00977 -0.43601 Y11 -3.25009 0.00000 0.00000 -0.00577 -0.00669 -3.25678 Z11 -0.09713 0.00000 0.00000 -0.00042 0.00255 -0.09458 X12 1.81079 0.00000 0.00000 -0.00268 -0.00555 1.80524 Y12 -4.90449 0.00000 0.00000 -0.00205 -0.00314 -4.90763 Z12 -0.82322 0.00000 0.00000 0.00368 0.00841 -0.81481 X13 1.35464 0.00000 0.00000 0.00438 0.00274 1.35738 Y13 -6.02803 0.00000 0.00000 0.00213 0.00107 -6.02696 Z13 -2.49272 0.00000 0.00000 -0.00060 0.00379 -2.48893 X14 3.81528 0.00000 0.00000 -0.00188 -0.00403 3.81125 Y14 -2.97109 0.00000 0.00000 0.00163 0.00037 -2.97071 Z14 -1.54333 0.00000 0.00000 0.01559 0.02190 -1.52143 X15 5.30908 0.00000 0.00000 0.00504 0.00375 5.31283 Y15 -3.71608 0.00000 0.00000 0.00590 0.00451 -3.71157 Z15 -2.72702 0.00000 0.00000 0.02178 0.02927 -2.69775 X16 2.22074 0.00000 0.00000 0.00057 -0.00034 2.22040 Y16 -1.01227 0.00000 0.00000 -0.00010 -0.00124 -1.01351 Z16 -2.91765 0.00000 0.00000 0.01140 0.01644 -2.90120 X17 1.98442 0.00000 0.00000 0.00541 0.00596 1.99038 Y17 -1.74122 0.00000 0.00000 -0.00196 -0.00308 -1.74430 Z17 -4.83606 0.00000 0.00000 0.01162 0.01649 -4.81956 X18 2.94532 0.00000 0.00000 -0.00158 -0.00213 2.94319 Y18 1.75234 0.00000 0.00000 0.00008 -0.00111 1.75122 Z18 -3.09511 0.00000 0.00000 0.00948 0.01509 -3.08002 X19 2.02698 0.00000 0.00000 -0.00007 0.00076 2.02774 Y19 2.54818 0.00000 0.00000 -0.00354 -0.00467 2.54351 Z19 -4.75547 0.00000 0.00000 0.00688 0.01177 -4.74371 X20 4.97383 0.00000 0.00000 -0.00157 -0.00191 4.97192 Y20 1.98839 0.00000 0.00000 0.00201 0.00065 1.98904 Z20 -3.33161 0.00000 0.00000 0.01187 0.01908 -3.31254 X21 2.06919 -0.00001 0.00000 -0.00652 -0.00876 2.06042 Y21 3.27656 0.00000 0.00000 0.00370 0.00259 3.27915 Z21 -0.77816 0.00000 0.00000 0.00557 0.01048 -0.76768 X22 3.41308 0.00001 0.00000 -0.00479 -0.00826 3.40481 Y22 3.09193 0.00000 0.00000 0.01371 0.01250 3.10442 Z22 0.75530 0.00001 0.00000 0.00626 0.01223 0.76753 X23 -0.19702 0.00000 0.00000 -0.00150 -0.00337 -0.20038 Y23 -1.07058 0.00000 0.00000 -0.00083 -0.00177 -1.07236 Z23 -1.70478 0.00000 0.00000 0.00653 0.00967 -1.69511 X24 -0.21198 0.00000 0.00000 -0.01431 -0.01912 -0.23110 Y24 -2.63620 0.00000 0.00000 -0.01088 -0.01181 -2.64800 Z24 1.87084 0.00000 0.00000 0.00154 0.00466 1.87550 X25 -0.55323 0.00000 0.00000 -0.00285 -0.00724 -0.56047 Y25 1.19359 0.00000 0.00000 -0.00125 -0.00215 1.19144 Z25 1.72171 0.00000 0.00000 0.00933 0.01218 1.73389 X26 -5.29290 0.00000 0.00000 -0.00376 -0.00599 -5.29889 Y26 -0.61416 0.00000 0.00000 -0.00407 -0.00460 -0.61876 Z26 -1.17850 0.00000 0.00000 -0.00716 -0.00804 -1.18654 X27 -7.70106 0.00000 0.00000 -0.00758 -0.01151 -7.71257 Y27 -3.98832 0.00000 0.00000 -0.01084 -0.01117 -3.99950 Z27 0.65235 0.00000 0.00000 -0.02486 -0.02763 0.62472 X28 -7.69742 0.00000 0.00000 -0.01317 -0.01832 -7.71574 Y28 -5.51362 0.00000 0.00000 -0.01200 -0.01233 -5.52594 Z28 2.03526 0.00000 0.00000 -0.02566 -0.02843 2.00683 X29 -9.14317 0.00000 0.00000 -0.01009 -0.01435 -9.15752 Y29 -2.63126 0.00000 0.00000 -0.01179 -0.01201 -2.64327 Z29 1.21397 0.00000 0.00000 -0.02916 -0.03308 1.18089 X30 -8.21139 0.00000 0.00000 -0.00109 -0.00363 -8.21501 Y30 -4.75300 0.00000 0.00000 -0.00939 -0.00968 -4.76268 Z30 -1.19388 0.00000 0.00000 -0.02739 -0.03055 -1.22443 X31 -7.61919 0.00000 0.00000 -0.00510 -0.00709 -7.62628 Y31 3.25687 0.00000 0.00000 -0.00559 -0.00593 3.25093 Z31 -1.10294 0.00000 0.00000 0.00476 0.00203 -1.10091 X32 -9.29968 0.00000 0.00000 -0.00534 -0.00791 -9.30759 Y32 2.25383 0.00000 0.00000 -0.00960 -0.00980 2.24403 Z32 -0.46866 0.00000 0.00000 -0.00227 -0.00632 -0.47498 X33 -7.67279 0.00000 0.00000 -0.00780 -0.01024 -7.68302 Y33 5.17344 0.00000 0.00000 -0.00877 -0.00910 5.16434 Z33 -0.35006 0.00000 0.00000 0.01193 0.00915 -0.34091 X34 -7.65365 0.00000 0.00000 -0.00147 -0.00183 -7.65548 Y34 3.35933 0.00000 0.00000 0.00223 0.00188 3.36121 Z34 -3.16157 0.00000 0.00000 0.00519 0.00244 -3.15913 X35 -2.92052 0.00001 0.00000 -0.01135 -0.01583 -2.93635 Y35 -6.66698 0.00001 0.00000 -0.01097 -0.01168 -6.67866 Z35 1.07657 0.00000 0.00000 -0.02189 -0.02089 1.05568 X36 -4.27504 -0.00001 0.00000 -0.02174 -0.02594 -4.30098 Y36 -7.76618 -0.00001 0.00000 -0.00004 -0.00064 -7.76682 Z36 0.60027 -0.00001 0.00000 -0.02198 -0.02205 0.57822 X37 2.10157 0.00000 0.00000 -0.01720 -0.01850 2.08307 Y37 6.56427 0.00001 0.00000 0.00256 0.00144 6.56571 Z37 -1.63299 0.00000 0.00000 -0.00486 0.00005 -1.63294 X38 2.38744 0.00000 0.00000 -0.00715 -0.01130 2.37614 Y38 -6.17244 0.00000 0.00000 -0.00525 -0.00638 -6.17882 Z38 0.67929 0.00000 0.00000 0.00217 0.00736 0.68665 X39 5.55886 0.00000 0.00000 -0.01979 -0.02423 5.53463 Y39 -1.68495 0.00000 0.00000 0.00120 -0.00019 -1.68513 Z39 1.47248 0.00000 0.00000 0.02597 0.03363 1.50611 X40 -0.81728 0.00000 0.00000 0.00188 -0.00331 -0.82059 Y40 5.02454 0.00000 0.00000 -0.00299 -0.00386 5.02068 Z40 3.12350 0.00000 0.00000 0.01039 0.01302 3.13652 X41 0.34618 0.00000 0.00000 0.08488 0.07784 0.42402 Y41 4.21920 0.00000 0.00000 0.03482 0.03386 4.25305 Z41 5.42723 0.00000 0.00000 -0.01724 -0.01362 5.41361 X42 2.37263 0.00000 0.00000 0.09517 0.08834 2.46097 Y42 3.93798 0.00000 0.00000 0.13614 0.13501 4.07299 Z42 5.18285 0.00000 0.00000 -0.05785 -0.05263 5.13022 X43 0.00822 0.00000 0.00000 0.04421 0.03611 0.04433 Y43 5.61964 0.00000 0.00000 0.00737 0.00645 5.62609 Z43 6.89414 0.00000 0.00000 0.00001 0.00332 6.89747 X44 -0.54504 0.00000 0.00000 0.18178 0.17416 -0.37088 Y44 2.44798 -0.00001 0.00000 -0.01416 -0.01506 2.43292 Z44 5.96252 0.00000 0.00000 -0.01273 -0.00973 5.95279 X45 -0.13722 0.00000 0.00000 -0.04775 -0.05239 -0.18961 Y45 6.63516 0.00000 0.00000 0.01153 0.01060 6.64576 Z45 2.62207 0.00000 0.00000 -0.01160 -0.00847 2.61360 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.174162 0.001800 NO RMS Displacement 0.025628 0.001200 NO Predicted change in Energy=-2.902288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272939 1.309648 0.084118 2 6 0 -1.529639 1.712856 -0.591765 3 1 0 -1.403691 1.560210 -1.666268 4 1 0 -1.646134 2.788772 -0.462315 5 6 0 -2.790203 0.991162 -0.111645 6 1 0 -2.785447 0.959770 0.982378 7 6 0 -2.732422 -1.420437 0.269048 8 1 0 -2.466253 -1.066537 1.271801 9 6 0 -1.606939 -2.351627 -0.213759 10 1 0 -1.768154 -2.577913 -1.273777 11 6 0 -0.230729 -1.723415 -0.050052 12 6 0 0.955291 -2.597008 -0.431178 13 1 0 0.718294 -3.189330 -1.317085 14 6 0 2.016829 -1.572033 -0.805106 15 1 0 2.811430 -1.964076 -1.427585 16 6 0 1.174982 -0.536325 -1.535250 17 1 0 1.053263 -0.923044 -2.550404 18 6 0 1.557470 0.926707 -1.629877 19 1 0 1.073032 1.345967 -2.510261 20 1 0 2.631026 1.052556 -1.752918 21 6 0 1.090329 1.735249 -0.406238 22 1 0 1.801750 1.642789 0.406157 23 8 0 -0.106039 -0.567466 -0.897013 24 1 0 -0.122293 -1.401263 0.992472 25 1 0 -0.296588 0.630484 0.917533 26 8 0 -2.804052 -0.327433 -0.627889 27 6 0 -4.081314 -2.116442 0.330587 28 1 0 -4.082991 -2.924203 1.061968 29 1 0 -4.845951 -1.398758 0.624900 30 1 0 -4.347197 -2.520304 -0.647942 31 6 0 -4.035654 1.720319 -0.582576 32 1 0 -4.925363 1.187489 -0.251347 33 1 0 -4.065680 2.732852 -0.180402 34 1 0 -4.051106 1.778676 -1.671739 35 8 0 -1.553849 -3.534194 0.558643 36 1 0 -2.275982 -4.110025 0.305982 37 17 0 1.102311 3.474424 -0.864116 38 1 0 1.257401 -3.269693 0.363359 39 35 0 2.928798 -0.891733 0.796999 40 8 0 -0.434239 2.656831 1.659775 41 6 0 0.224384 2.250619 2.864759 42 1 0 1.302288 2.155336 2.714794 43 1 0 0.023460 2.977197 3.649983 44 1 0 -0.196261 1.287447 3.150080 45 1 0 -0.100338 3.516785 1.383055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482798 0.000000 3 H 2.098865 1.092576 0.000000 4 H 2.090948 1.089920 1.737138 0.000000 5 C 2.544872 1.529829 2.159418 2.159459 0.000000 6 H 2.691093 2.149910 3.047147 2.594305 1.094484 7 C 3.679214 3.464853 3.794104 4.408214 2.442146 8 H 3.444919 3.474931 4.081799 4.306177 2.500598 9 C 3.908097 4.082754 4.177746 5.146554 3.547504 10 H 4.380945 4.351175 4.172642 5.429058 3.890171 11 C 3.036322 3.713297 3.843199 4.746911 3.731438 12 C 4.127474 4.977509 4.936872 5.981222 5.196710 13 H 4.815258 5.441573 5.213720 6.485280 5.589200 14 C 3.786534 4.838744 4.717256 5.705386 5.491668 15 H 4.745086 5.750070 5.499527 6.587199 6.468649 16 C 2.850692 3.641971 3.325985 4.490675 4.481357 17 H 3.699247 4.177992 3.603452 5.042265 4.938012 18 C 2.536694 3.350515 3.028386 3.885044 4.605588 19 H 2.922971 3.254095 2.625334 3.697247 4.561122 20 H 3.445840 4.369830 4.067451 4.793142 5.664563 21 C 1.509995 2.626624 2.799722 2.932795 3.962194 22 H 2.125800 3.478349 3.817933 3.735696 4.666773 23 O 2.124625 2.705491 2.608191 3.718224 3.201697 24 H 2.863012 3.766718 4.181052 4.689871 3.749735 25 H 1.075361 2.229333 2.960759 2.895422 2.721657 26 O 3.097341 2.405870 2.569520 3.328501 1.416119 27 C 5.128602 4.693112 4.967380 5.533527 3.394074 28 H 5.779116 5.545877 5.893376 6.395295 4.287045 29 H 5.342316 4.707476 5.084692 5.381103 3.237331 30 H 5.639506 5.085413 5.133401 5.959571 3.878433 31 C 3.843326 2.506043 2.850834 2.620278 1.518089 32 H 4.666102 3.452945 3.813541 3.655401 2.148713 33 H 4.059602 2.764257 3.266355 2.436556 2.159873 34 H 4.192561 2.743806 2.656420 2.875220 2.154982 35 O 5.032763 5.371737 5.561090 6.405527 4.738851 36 H 5.782236 5.938764 6.066484 6.969964 5.144021 37 Cl 2.734358 3.178751 3.253876 2.861034 4.678084 38 H 4.836350 5.788406 5.876117 6.768845 5.896068 39 Br 3.950367 5.346982 5.554293 6.005165 6.089163 40 O 2.079330 2.675896 3.633865 2.447318 3.385698 41 C 2.977368 3.913227 4.863897 3.854591 4.419609 42 H 3.180721 4.375949 5.183647 4.380463 5.108086 43 H 3.947653 4.690746 5.683936 4.442301 5.100086 44 H 3.067000 3.995031 4.972875 4.171991 4.177938 45 H 2.566804 3.032652 3.850362 2.514932 3.980989 6 7 8 9 10 6 H 0.000000 7 C 2.485364 0.000000 8 H 2.071610 1.096177 0.000000 9 C 3.712812 1.538483 2.144007 0.000000 10 H 4.317444 2.156356 3.041639 1.095826 0.000000 11 C 3.846033 2.540096 2.678871 1.521645 2.142743 12 C 5.351815 3.933683 4.116970 2.583119 2.850876 13 H 5.897352 4.189539 4.620598 2.706618 2.560885 14 C 5.715503 4.871568 4.966598 3.753552 3.944306 15 H 6.758833 5.823092 5.995515 4.598429 4.623099 16 C 4.925621 4.393740 4.628094 3.575017 3.591449 17 H 5.546280 4.746379 5.197772 3.818040 3.511234 18 C 5.068125 5.245776 5.346316 4.771409 4.844476 19 H 5.218767 5.464341 5.714080 5.111592 4.999807 20 H 6.068660 6.242645 6.294580 5.649586 5.723869 21 C 4.189422 5.002778 4.828571 4.900496 5.246610 22 H 4.673427 5.473652 5.128902 5.287610 5.777605 23 O 3.611618 2.997523 3.243985 2.429561 2.635617 24 H 3.559068 2.708594 2.384159 2.135967 3.037968 25 H 2.511385 3.249630 2.777199 3.448163 4.154655 26 O 2.061601 1.415728 2.066205 2.387875 2.560257 27 C 3.401056 1.519119 2.143969 2.544436 2.852656 28 H 4.095754 2.171192 2.471598 2.843617 3.306674 29 H 3.152161 2.143386 2.488335 3.478866 3.803710 30 H 4.148243 2.158258 3.055618 2.779565 2.654515 31 C 2.142554 3.505428 3.697066 4.755568 4.908575 32 H 2.480559 3.446894 3.667128 4.851669 5.019122 33 H 2.476868 4.385133 4.370631 5.647871 5.888830 34 H 3.052350 3.967355 4.389923 5.015881 4.934583 35 O 4.678899 2.437390 2.725878 1.413467 2.078019 36 H 5.140028 2.728294 3.198723 1.951849 2.258516 37 Cl 4.984745 6.320514 6.157687 6.458008 6.711049 38 H 5.883549 4.398559 4.420946 3.062736 3.508954 39 Br 6.009578 5.710313 5.418724 4.870917 5.403025 40 O 2.977761 4.882610 4.259469 5.474486 6.147162 41 C 3.777397 5.381177 4.558571 5.831954 6.664264 42 H 4.597849 5.920026 5.163777 6.111688 6.909411 43 H 4.367617 6.193931 5.310951 6.781081 7.636265 44 H 3.392667 4.697349 3.771212 5.152502 6.081313 45 H 3.729434 5.704826 5.159144 6.265614 6.854613 11 12 13 14 15 11 C 0.000000 12 C 1.521534 0.000000 13 H 2.157528 1.091716 0.000000 14 C 2.375824 1.522255 2.136344 0.000000 15 H 3.348171 2.199701 2.427895 1.082852 0.000000 16 C 2.364534 2.348118 2.700851 1.521351 2.174402 17 H 2.922497 2.702383 2.601794 2.096595 2.331442 18 C 3.566040 3.770420 4.212341 2.671135 3.157525 19 H 4.144096 4.459093 4.703024 3.508994 3.892377 20 H 4.335367 4.227813 4.673552 2.857281 3.039482 21 C 3.719465 4.334434 5.021905 3.457689 4.205989 22 H 3.958589 4.403806 5.243359 3.442165 4.170317 23 O 1.438439 2.337192 2.780316 2.350355 3.277750 24 H 1.096538 2.148901 3.039379 2.799338 3.844498 25 H 2.545858 3.715229 4.540317 3.629113 4.678791 26 O 2.984066 4.395717 4.590465 4.982101 5.903537 27 C 3.889262 5.116505 5.186728 6.226839 7.115076 28 H 4.185500 5.265058 5.364935 6.520900 7.392751 29 H 4.675600 6.017101 6.159405 7.012324 7.947814 30 H 4.235306 5.307472 5.153111 6.436206 7.222408 31 C 5.159490 6.600892 6.873440 6.893595 7.821212 32 H 5.527519 6.995488 7.221026 7.491037 8.436460 33 H 5.880659 7.326695 7.697448 7.477915 8.420881 34 H 5.430450 6.763846 6.895944 6.985567 7.820626 35 O 2.323807 2.855494 2.966466 4.296467 5.046388 36 H 3.163183 3.643316 3.528132 5.109222 5.787237 37 Cl 5.427451 6.088624 6.690162 5.128992 5.728513 38 H 2.185501 1.084004 1.766631 2.196382 2.706867 39 Br 3.375174 2.882900 3.825523 1.965002 2.472341 40 O 4.706535 5.822860 6.660902 5.474181 6.435754 41 C 4.949363 5.907361 6.879303 5.594054 6.548334 42 H 5.003920 5.709844 6.720309 5.176248 6.033769 43 H 5.987538 6.971079 7.948623 6.672093 7.613846 44 H 4.394009 5.407445 6.390109 5.358907 6.369742 45 H 5.434196 6.464075 7.275500 5.930136 6.813070 16 17 18 19 20 16 C 0.000000 17 H 1.093117 0.000000 18 C 1.515161 2.126775 0.000000 19 H 2.122278 2.269452 1.088823 0.000000 20 H 2.166099 2.651096 1.087888 1.756987 0.000000 21 C 2.538086 3.415456 1.539237 2.139802 2.157166 22 H 2.985035 3.985597 2.172068 3.020700 2.386982 23 O 1.431549 2.050394 2.353062 2.766587 3.293717 24 H 2.969919 3.763322 3.888156 4.609253 4.597735 25 H 3.089191 4.032633 3.164581 3.759993 3.985019 26 O 4.086521 4.350826 4.647549 4.623350 5.719277 27 C 5.797135 6.007344 6.700750 6.828322 7.709673 28 H 6.331966 6.590522 7.341004 7.588133 8.295555 29 H 6.454585 6.716366 7.176043 7.238584 8.219984 30 H 5.934472 5.944373 6.907327 6.913405 7.917190 31 C 5.757670 6.062737 5.745406 5.473096 6.801488 32 H 6.467933 6.744181 6.632908 6.411595 7.705319 33 H 6.323581 6.722058 6.081361 5.810168 7.081107 34 H 5.717504 5.841739 5.673070 5.210292 6.721959 35 O 4.562689 4.825071 5.862555 6.335191 6.625313 36 H 5.298172 5.422145 6.619031 6.993924 7.414178 37 Cl 4.067162 4.709957 2.698967 2.690907 2.998731 38 H 3.329086 3.746792 4.655406 5.440221 5.004729 39 Br 2.939655 3.837149 3.328211 4.403310 3.220404 40 O 4.795207 5.723090 4.216875 4.623789 4.859632 41 C 5.294409 6.331126 4.871510 5.516289 5.343241 42 H 5.032307 6.104158 4.522257 5.292338 4.789794 43 H 6.368475 7.397105 5.868101 6.458414 6.300396 44 H 5.211407 6.240439 5.104281 5.801205 5.664637 45 H 5.154672 6.042762 4.305182 4.609464 4.833954 21 22 23 24 25 21 C 0.000000 22 H 1.083815 0.000000 23 O 2.640957 3.197364 0.000000 24 H 3.642053 3.648556 2.065341 0.000000 25 H 2.212784 2.385223 2.182652 2.040585 0.000000 26 O 4.412481 5.115118 2.722006 3.312176 3.097307 27 C 6.490326 6.981975 4.439498 4.077183 4.713201 28 H 7.115432 7.477813 5.020754 4.243973 5.195528 29 H 6.791514 7.313739 5.047180 4.737938 4.990006 30 H 6.909041 7.500135 4.675793 4.668300 5.365223 31 C 5.129037 5.921055 4.557928 5.247804 4.173570 32 H 6.042564 6.774485 5.169394 5.596267 4.806464 33 H 5.256486 5.996584 5.204267 5.832396 4.453254 34 H 5.295066 6.212249 4.654905 5.713633 4.703093 35 O 5.974086 6.171260 3.607847 2.605178 4.365094 36 H 6.782812 7.052149 4.324994 3.528036 5.173434 37 Cl 1.798478 2.336171 4.218776 5.359001 3.635820 38 H 5.066522 4.942735 3.278649 2.406319 4.234781 39 Br 3.424732 2.801214 3.490711 3.099514 3.568583 40 O 2.728008 2.756716 4.128071 4.124406 2.162395 41 C 3.422702 2.983666 4.711869 4.118481 2.586105 42 H 3.156302 2.417017 4.737318 4.200621 2.848109 43 H 4.374194 3.932603 5.766851 5.123916 3.616044 44 H 3.808311 3.412832 4.452842 3.448174 2.329363 45 H 2.791618 2.843260 4.677590 4.933582 2.930181 26 27 28 29 30 26 O 0.000000 27 C 2.398047 0.000000 28 H 3.351794 1.089679 0.000000 29 H 2.624227 1.089202 1.760716 0.000000 30 H 2.681489 1.091475 1.776720 1.768261 0.000000 31 C 2.390018 3.944197 4.927307 3.441398 4.252554 32 H 2.633768 3.459339 4.397772 2.731810 3.773499 33 H 3.340253 4.876168 5.791896 4.281067 5.281429 34 H 2.660913 4.379745 5.439784 4.000302 4.429115 35 O 3.640630 2.906907 2.649903 3.924591 3.207276 36 H 3.931791 2.689647 2.289754 3.749322 2.779770 37 Cl 5.456151 7.717193 8.458108 7.832425 8.104359 38 H 5.112227 5.461953 5.396962 6.389030 5.744200 39 Br 5.934165 7.131558 7.305227 7.793165 7.594749 40 O 4.444688 6.152400 6.694678 6.081280 6.887636 41 C 5.293049 6.635683 6.970102 6.636506 7.483324 42 H 5.848051 7.274318 7.585168 7.402707 8.067607 43 H 6.100458 7.335715 7.641157 7.211883 8.233913 44 H 4.866360 5.884695 6.099580 5.933957 6.793689 45 H 5.111944 6.977758 7.579641 6.874460 7.655534 31 32 33 34 35 31 C 0.000000 32 H 1.088670 0.000000 33 H 1.089894 1.769812 0.000000 34 H 1.090835 1.769560 1.770523 0.000000 35 O 5.922132 5.858113 6.792007 6.279927 0.000000 36 H 6.154583 5.949243 7.089750 6.460592 0.957546 37 Cl 5.436435 6.475987 5.265503 5.485027 7.628902 38 H 7.335628 7.646627 8.041232 7.603151 2.830410 39 Br 7.565027 8.192072 7.938240 7.870503 5.208986 40 O 4.344581 5.097210 4.071781 4.995185 6.387081 41 C 5.505748 6.112303 5.283011 6.251589 6.476445 42 H 6.289317 6.965511 6.126236 6.931260 6.721403 43 H 5.997558 6.550898 5.608263 6.808764 7.378516 44 H 5.372247 5.826156 5.306007 6.192824 5.639753 45 H 4.751601 5.601585 4.333923 5.287850 7.246286 36 37 38 39 40 36 H 0.000000 37 Cl 8.384859 0.000000 38 H 3.632388 6.856666 0.000000 39 Br 6.139075 5.015844 2.938759 0.000000 40 O 7.142486 3.065855 6.298096 4.964545 0.000000 41 C 7.297737 4.021562 6.148005 4.632911 1.432054 42 H 7.606651 3.819500 5.912884 3.950710 2.092866 43 H 8.166914 4.667787 7.165762 5.616861 2.067136 44 H 6.445684 4.752149 5.535925 4.477925 2.037855 45 H 8.003858 2.549105 6.995679 5.380907 0.963112 41 42 43 44 45 41 C 0.000000 42 H 1.092449 0.000000 43 H 1.088514 1.784778 0.000000 44 H 1.089059 1.785596 1.775791 0.000000 45 H 1.975871 2.365255 2.333547 2.846318 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000204 1.310644 0.080849 2 6 0 -1.191178 1.943634 -0.534474 3 1 0 -1.142757 1.785023 -1.614390 4 1 0 -1.104677 3.021045 -0.394371 5 6 0 -2.539225 1.455724 -0.000536 6 1 0 -2.491767 1.409434 1.091937 7 6 0 -2.903141 -0.931343 0.364910 8 1 0 -2.533010 -0.644846 1.356135 9 6 0 -1.987810 -2.044374 -0.173847 10 1 0 -2.234220 -2.223613 -1.226458 11 6 0 -0.514581 -1.677893 -0.070438 12 6 0 0.475179 -2.746596 -0.510117 13 1 0 0.095624 -3.274390 -1.387167 14 6 0 1.687434 -1.925827 -0.927291 15 1 0 2.369337 -2.446912 -1.587630 16 6 0 1.015960 -0.745217 -1.612703 17 1 0 0.781231 -1.089971 -2.623124 18 6 0 1.652970 0.625535 -1.717430 19 1 0 1.214111 1.137239 -2.572474 20 1 0 2.725017 0.556598 -1.889081 21 6 0 1.394973 1.488926 -0.469534 22 1 0 2.113101 1.258411 0.308804 23 8 0 -0.219887 -0.552446 -0.916389 24 1 0 -0.303404 -1.394594 0.967609 25 1 0 -0.109320 0.635952 0.911028 26 8 0 -2.814948 0.168408 -0.522251 27 6 0 -4.351852 -1.372433 0.484908 28 1 0 -4.467646 -2.176205 1.211503 29 1 0 -4.959777 -0.532173 0.817699 30 1 0 -4.729695 -1.708435 -0.482384 31 6 0 -3.651335 2.404485 -0.409998 32 1 0 -4.607384 2.037151 -0.040894 33 1 0 -3.479300 3.400283 -0.001760 34 1 0 -3.704193 2.479163 -1.496989 35 8 0 -2.115985 -3.227187 0.589313 36 1 0 -2.941085 -3.659372 0.367227 37 17 0 1.702003 3.203136 -0.918687 38 1 0 0.685132 -3.473367 0.266276 39 35 0 2.777784 -1.443229 0.634589 40 8 0 0.155996 2.643682 1.669041 41 6 0 0.782726 2.108960 2.840391 42 1 0 1.817729 1.822135 2.640529 43 1 0 0.751962 2.849392 3.637685 44 1 0 0.207373 1.234134 3.139888 45 1 0 0.627785 3.432592 1.381604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2779095 0.2290939 0.1553558 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.5749165414 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.5281315960 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.33D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000191 -0.001924 0.005547 Ang= 0.67 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23201883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1545 1208. Iteration 1 A^-1*A deviation from unit magnitude is 1.38D-14 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2424 1024. Error on total polarization charges = 0.01600 SCF Done: E(RwB97XD) = -3883.72701620 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033844 0.000098956 0.000075600 2 6 0.000012756 -0.000003597 -0.000006783 3 1 -0.000014152 -0.000004427 0.000013317 4 1 0.000010532 -0.000013674 -0.000014203 5 6 0.000002588 -0.000065047 0.000050736 6 1 0.000006971 0.000007843 -0.000096601 7 6 -0.000037524 0.000039588 -0.000012440 8 1 -0.000041067 0.000012671 0.000003728 9 6 -0.000040603 0.000034689 0.000044485 10 1 0.000009000 -0.000053819 0.000016342 11 6 0.000009195 0.000065175 -0.000032348 12 6 0.000064087 0.000058400 -0.000022356 13 1 -0.000012907 -0.000067320 -0.000092979 14 6 0.000009324 -0.000040314 0.000047414 15 1 0.000012838 -0.000024494 -0.000014420 16 6 -0.000019791 0.000051844 0.000000461 17 1 -0.000008619 -0.000017903 -0.000063168 18 6 -0.000001561 0.000087459 0.000040907 19 1 0.000001804 0.000009338 0.000014818 20 1 0.000000678 -0.000006700 0.000000142 21 6 0.000106556 0.000048375 0.000101342 22 1 -0.000236436 -0.000009884 -0.000208085 23 8 -0.000065036 0.000017521 -0.000018709 24 1 -0.000000183 0.000040769 0.000108853 25 1 0.000071872 0.000025447 -0.000131656 26 8 -0.000007399 0.000083815 0.000057657 27 6 -0.000022181 -0.000069289 0.000057145 28 1 0.000008598 0.000073473 -0.000067581 29 1 0.000005352 0.000009733 0.000012388 30 1 0.000026519 0.000016358 0.000018291 31 6 0.000010123 -0.000073386 -0.000014690 32 1 0.000003017 0.000011464 0.000011175 33 1 -0.000000609 0.000063455 0.000035468 34 1 -0.000019005 0.000011976 -0.000028688 35 8 -0.000413052 -0.000393952 -0.000335955 36 1 0.000516829 0.000263399 0.000229921 37 17 -0.000004377 -0.000223082 0.000106479 38 1 0.000037676 -0.000074867 0.000110035 39 35 0.000006965 0.000039047 0.000001350 40 8 0.000631458 -0.000002044 0.000463629 41 6 0.000322185 -0.000720958 -0.000109788 42 1 -0.001397678 0.000084055 0.000136324 43 1 0.000120928 -0.000269170 -0.000194441 44 1 0.000494677 0.001364636 -0.000521180 45 1 -0.000194192 -0.000485558 0.000228061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397678 RMS 0.000232079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 57 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 12 13 14 15 42 43 44 45 46 47 50 53 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 0.00017 0.00023 0.00073 0.00124 Eigenvalues --- 0.00146 0.00202 0.00215 0.00291 0.00335 Eigenvalues --- 0.00353 0.00412 0.00459 0.00533 0.00598 Eigenvalues --- 0.00781 0.00845 0.00933 0.01082 0.01256 Eigenvalues --- 0.01370 0.01572 0.01763 0.01884 0.02167 Eigenvalues --- 0.02380 0.02555 0.02638 0.02865 0.03159 Eigenvalues --- 0.03211 0.03330 0.04048 0.04121 0.04248 Eigenvalues --- 0.04604 0.04917 0.04972 0.05037 0.05175 Eigenvalues --- 0.05381 0.05575 0.05666 0.05762 0.05926 Eigenvalues --- 0.06142 0.06152 0.06338 0.06430 0.06502 Eigenvalues --- 0.06847 0.07112 0.07404 0.07957 0.08259 Eigenvalues --- 0.09080 0.09297 0.09600 0.09896 0.10095 Eigenvalues --- 0.10529 0.10807 0.11245 0.11336 0.11792 Eigenvalues --- 0.12760 0.13061 0.13429 0.13452 0.14106 Eigenvalues --- 0.14853 0.14958 0.15840 0.16227 0.17506 Eigenvalues --- 0.18170 0.18543 0.19179 0.19282 0.19623 Eigenvalues --- 0.20966 0.23660 0.24148 0.25430 0.27692 Eigenvalues --- 0.29750 0.31014 0.32377 0.34583 0.35907 Eigenvalues --- 0.38182 0.40630 0.44459 0.49088 0.49860 Eigenvalues --- 0.51505 0.53051 0.57168 0.58533 0.61202 Eigenvalues --- 0.63546 0.65954 0.67490 0.68468 0.72857 Eigenvalues --- 0.73211 0.73543 0.75728 0.76745 0.78922 Eigenvalues --- 0.80995 0.81012 0.81990 0.83598 0.84037 Eigenvalues --- 0.84206 0.84889 0.85436 0.86253 0.87437 Eigenvalues --- 0.87841 0.89080 0.91099 0.92021 0.93015 Eigenvalues --- 0.95587 0.98911 1.18597 1.20371 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54312 0.45153 -0.26631 -0.21853 -0.21150 Z43 Z45 X4 Z23 Z3 1 -0.19435 -0.16222 -0.14729 -0.13833 0.13157 RFO step: Lambda0=7.543676629D-08 Lambda=-4.09098923D-05. Linear search not attempted -- option 19 set. TrRot= 0.002491 0.000854 -0.002675 0.016635 0.000629 -0.016554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.51578 0.00003 0.00000 0.00371 0.00609 -0.50969 Y1 2.47488 0.00010 0.00000 0.00097 0.00178 2.47666 Z1 0.15896 0.00008 0.00000 -0.00738 -0.00976 0.14920 X2 -2.89060 0.00001 0.00000 0.00455 0.00607 -2.88453 Y2 3.23683 0.00000 0.00000 0.00215 0.00275 3.23958 Z2 -1.11827 -0.00001 0.00000 -0.00756 -0.00845 -1.12672 X3 -2.65259 -0.00001 0.00000 0.00219 0.00245 -2.65014 Y3 2.94837 0.00000 0.00000 -0.00284 -0.00224 2.94613 Z3 -3.14879 0.00001 0.00000 -0.00697 -0.00801 -3.15680 X4 -3.11074 0.00001 0.00000 0.00822 0.00973 -3.10102 Y4 5.27002 -0.00001 0.00000 0.00285 0.00344 5.27345 Z4 -0.87365 -0.00001 0.00000 -0.01080 -0.01158 -0.88523 X5 -5.27272 0.00000 0.00000 0.00466 0.00686 -5.26586 Y5 1.87303 -0.00007 0.00000 0.00598 0.00640 1.87943 Z5 -0.21098 0.00005 0.00000 -0.00168 -0.00106 -0.21204 X6 -5.26373 0.00001 0.00000 0.00715 0.01066 -5.25307 Y6 1.81370 0.00001 0.00000 0.01186 0.01231 1.82601 Z6 1.85643 -0.00010 0.00000 -0.00191 -0.00130 1.85512 X7 -5.16353 -0.00004 0.00000 0.00525 0.00829 -5.15524 Y7 -2.68424 0.00004 0.00000 0.00736 0.00780 -2.67644 Z7 0.50843 -0.00001 0.00000 0.01079 0.01139 0.51981 X8 -4.66054 -0.00004 0.00000 0.00814 0.01231 -4.64823 Y8 -2.01546 0.00001 0.00000 0.01233 0.01283 -2.00263 Z8 2.40335 0.00000 0.00000 0.00836 0.00863 2.41199 X9 -3.03667 -0.00004 0.00000 0.00350 0.00611 -3.03056 Y9 -4.44393 0.00003 0.00000 0.00447 0.00507 -4.43886 Z9 -0.40395 0.00004 0.00000 0.01078 0.01006 -0.39389 X10 -3.34133 0.00001 0.00000 -0.00178 -0.00039 -3.34172 Y10 -4.87155 -0.00005 0.00000 -0.00208 -0.00152 -4.87307 Z10 -2.40709 0.00002 0.00000 0.01302 0.01250 -2.39459 X11 -0.43601 0.00001 0.00000 0.00480 0.00750 -0.42852 Y11 -3.25678 0.00007 0.00000 0.00508 0.00589 -3.25089 Z11 -0.09458 -0.00003 0.00000 0.00033 -0.00204 -0.09663 X12 1.80524 0.00006 0.00000 0.00235 0.00473 1.80997 Y12 -4.90763 0.00006 0.00000 0.00197 0.00296 -4.90467 Z12 -0.81481 -0.00002 0.00000 -0.00165 -0.00541 -0.82022 X13 1.35738 -0.00001 0.00000 -0.00272 -0.00131 1.35607 Y13 -6.02696 -0.00007 0.00000 -0.00236 -0.00143 -6.02839 Z13 -2.48893 -0.00009 0.00000 0.00210 -0.00136 -2.49029 X14 3.81125 0.00001 0.00000 0.00164 0.00341 3.81466 Y14 -2.97071 -0.00004 0.00000 -0.00109 0.00006 -2.97065 Z14 -1.52143 0.00005 0.00000 -0.01163 -0.01667 -1.53810 X15 5.31283 0.00001 0.00000 -0.00360 -0.00251 5.31032 Y15 -3.71157 -0.00002 0.00000 -0.00491 -0.00366 -3.71522 Z15 -2.69775 -0.00001 0.00000 -0.01615 -0.02212 -2.71987 X16 2.22040 -0.00002 0.00000 -0.00033 0.00042 2.22081 Y16 -1.01351 0.00005 0.00000 -0.00020 0.00081 -1.01270 Z16 -2.90120 0.00000 0.00000 -0.00933 -0.01339 -2.91459 X17 1.99038 -0.00001 0.00000 -0.00365 -0.00405 1.98633 Y17 -1.74430 -0.00002 0.00000 0.00075 0.00172 -1.74258 Z17 -4.81956 -0.00006 0.00000 -0.00946 -0.01337 -4.83293 X18 2.94319 0.00000 0.00000 0.00116 0.00156 2.94476 Y18 1.75122 0.00009 0.00000 -0.00037 0.00070 1.75192 Z18 -3.08002 0.00004 0.00000 -0.00825 -0.01279 -3.09281 X19 2.02774 0.00000 0.00000 -0.00018 -0.00088 2.02686 Y19 2.54351 0.00001 0.00000 0.00230 0.00327 2.54678 Z19 -4.74371 0.00001 0.00000 -0.00617 -0.01014 -4.75385 X20 4.97192 0.00000 0.00000 0.00110 0.00134 4.97326 Y20 1.98904 -0.00001 0.00000 -0.00195 -0.00073 1.98831 Z20 -3.31254 0.00000 0.00000 -0.01027 -0.01609 -3.32863 X21 2.06042 0.00011 0.00000 0.00514 0.00688 2.06730 Y21 3.27915 0.00005 0.00000 -0.00313 -0.00211 3.27703 Z21 -0.76768 0.00010 0.00000 -0.00530 -0.00931 -0.77699 X22 3.40481 -0.00024 0.00000 0.00358 0.00629 3.41111 Y22 3.10442 -0.00001 0.00000 -0.01130 -0.01016 3.09426 Z22 0.76753 -0.00021 0.00000 -0.00608 -0.01094 0.75659 X23 -0.20038 -0.00007 0.00000 0.00093 0.00244 -0.19794 Y23 -1.07236 0.00002 0.00000 0.00059 0.00141 -1.07095 Z23 -1.69511 -0.00002 0.00000 -0.00598 -0.00852 -1.70363 X24 -0.23110 0.00000 0.00000 0.01037 0.01426 -0.21684 Y24 -2.64800 0.00004 0.00000 0.00987 0.01073 -2.63728 Z24 1.87550 0.00011 0.00000 -0.00120 -0.00371 1.87179 X25 -0.56047 0.00007 0.00000 0.00330 0.00678 -0.55369 Y25 1.19144 0.00003 0.00000 0.00062 0.00145 1.19289 Z25 1.73389 -0.00013 0.00000 -0.00827 -0.01061 1.72328 X26 -5.29889 -0.00001 0.00000 0.00243 0.00423 -5.29466 Y26 -0.61876 0.00008 0.00000 0.00329 0.00370 -0.61506 Z26 -1.18654 0.00006 0.00000 0.00576 0.00643 -1.18011 X27 -7.71257 -0.00002 0.00000 0.00534 0.00856 -7.70400 Y27 -3.99950 -0.00007 0.00000 0.00784 0.00807 -3.99142 Z27 0.62472 0.00006 0.00000 0.01853 0.02075 0.64546 X28 -7.71574 0.00001 0.00000 0.00956 0.01377 -7.70196 Y28 -5.52594 0.00007 0.00000 0.00862 0.00887 -5.51708 Z28 2.00683 -0.00007 0.00000 0.01902 0.02124 2.02807 X29 -9.15752 0.00001 0.00000 0.00691 0.01037 -9.14715 Y29 -2.64327 0.00001 0.00000 0.00829 0.00841 -2.63486 Z29 1.18089 0.00001 0.00000 0.02163 0.02474 1.20563 X30 -8.21501 0.00003 0.00000 0.00099 0.00311 -8.21190 Y30 -4.76268 0.00002 0.00000 0.00681 0.00698 -4.75570 Z30 -1.22443 0.00002 0.00000 0.02012 0.02266 -1.20177 X31 -7.62628 0.00001 0.00000 0.00433 0.00587 -7.62041 Y31 3.25093 -0.00007 0.00000 0.00492 0.00514 3.25607 Z31 -1.10091 -0.00001 0.00000 -0.00205 0.00004 -1.10087 X32 -9.30759 0.00000 0.00000 0.00457 0.00658 -9.30101 Y32 2.24403 0.00001 0.00000 0.00899 0.00908 2.25311 Z32 -0.47498 0.00001 0.00000 0.00494 0.00809 -0.46688 X33 -7.68302 0.00000 0.00000 0.00785 0.00970 -7.67332 Y33 5.16434 0.00006 0.00000 0.00764 0.00786 5.17220 Z33 -0.34091 0.00004 0.00000 -0.00795 -0.00586 -0.34677 X34 -7.65548 -0.00002 0.00000 -0.00014 0.00009 -7.65539 Y34 3.36121 0.00001 0.00000 -0.00148 -0.00128 3.35993 Z34 -3.15913 -0.00003 0.00000 -0.00235 -0.00024 -3.15937 X35 -2.93635 -0.00041 0.00000 0.00937 0.01308 -2.92326 Y35 -6.67866 -0.00039 0.00000 0.00841 0.00904 -6.66962 Z35 1.05568 -0.00034 0.00000 0.01636 0.01559 1.07127 X36 -4.30098 0.00052 0.00000 0.01785 0.02135 -4.27963 Y36 -7.76682 0.00026 0.00000 -0.00043 0.00008 -7.76674 Z36 0.57822 0.00023 0.00000 0.01698 0.01708 0.59530 X37 2.08307 0.00000 0.00000 0.01351 0.01444 2.09750 Y37 6.56571 -0.00022 0.00000 -0.00252 -0.00151 6.56420 Z37 -1.63294 0.00011 0.00000 0.00330 -0.00076 -1.63371 X38 2.37614 0.00004 0.00000 0.00574 0.00917 2.38531 Y38 -6.17882 -0.00007 0.00000 0.00536 0.00641 -6.17241 Z38 0.68665 0.00011 0.00000 0.00052 -0.00359 0.68306 X39 5.53463 0.00001 0.00000 0.01561 0.01918 5.55380 Y39 -1.68513 0.00004 0.00000 0.00047 0.00179 -1.68334 Z39 1.50611 0.00000 0.00000 -0.02002 -0.02617 1.47994 X40 -0.82059 0.00063 0.00000 0.00056 0.00460 -0.81599 Y40 5.02068 0.00000 0.00000 0.00211 0.00293 5.02361 Z40 3.13652 0.00046 0.00000 -0.00856 -0.01077 3.12575 X41 0.42402 0.00032 0.00000 -0.06753 -0.06197 0.36205 Y41 4.25305 -0.00072 0.00000 -0.02782 -0.02688 4.22618 Z41 5.41361 -0.00011 0.00000 0.01366 0.01072 5.42433 X42 2.46097 -0.00140 0.00000 -0.07716 -0.07173 2.38923 Y42 4.07299 0.00008 0.00000 -0.11231 -0.11121 3.96178 Z42 5.13022 0.00014 0.00000 0.04690 0.04269 5.17291 X43 0.04433 0.00012 0.00000 -0.03277 -0.02640 0.01793 Y43 5.62609 -0.00027 0.00000 -0.00464 -0.00372 5.62237 Z43 6.89747 -0.00019 0.00000 -0.00100 -0.00374 6.89373 X44 -0.37088 0.00049 0.00000 -0.14771 -0.14167 -0.51255 Y44 2.43292 0.00136 0.00000 0.01404 0.01491 2.44783 Z44 5.95279 -0.00052 0.00000 0.01040 0.00802 5.96081 X45 -0.18961 -0.00019 0.00000 0.03904 0.04264 -0.14697 Y45 6.64576 -0.00049 0.00000 -0.00906 -0.00819 6.63757 Z45 2.61360 0.00023 0.00000 0.00981 0.00716 2.62076 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.141673 0.001800 NO RMS Displacement 0.020682 0.001200 NO Predicted change in Energy=-2.148351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269716 1.310591 0.078953 2 6 0 -1.526429 1.714312 -0.596236 3 1 0 -1.402393 1.559025 -1.670505 4 1 0 -1.640987 2.790592 -0.468444 5 6 0 -2.786572 0.994549 -0.112205 6 1 0 -2.779807 0.966282 0.981689 7 6 0 -2.728036 -1.416309 0.275074 8 1 0 -2.459737 -1.059746 1.276368 9 6 0 -1.603705 -2.348943 -0.208436 10 1 0 -1.768362 -2.578718 -1.267164 11 6 0 -0.226763 -1.720296 -0.051132 12 6 0 0.957793 -2.595440 -0.434041 13 1 0 0.717604 -3.190085 -1.317806 14 6 0 2.018632 -1.572002 -0.813926 15 1 0 2.810099 -1.966010 -1.439293 16 6 0 1.175203 -0.535898 -1.542337 17 1 0 1.051120 -0.922135 -2.557478 18 6 0 1.558297 0.927075 -1.636646 19 1 0 1.072567 1.347697 -2.515629 20 1 0 2.631736 1.052170 -1.761433 21 6 0 1.093969 1.734132 -0.411165 22 1 0 1.805081 1.637411 0.400370 23 8 0 -0.104746 -0.566722 -0.901521 24 1 0 -0.114748 -1.395587 0.990508 25 1 0 -0.292999 0.631250 0.911920 26 8 0 -2.801814 -0.325475 -0.624489 27 6 0 -4.076782 -2.112169 0.341565 28 1 0 -4.075702 -2.919511 1.073210 29 1 0 -4.840463 -1.394310 0.637990 30 1 0 -4.345551 -2.516608 -0.635950 31 6 0 -4.032549 1.723039 -0.582556 32 1 0 -4.921880 1.192294 -0.247064 33 1 0 -4.060547 2.737011 -0.183501 34 1 0 -4.051058 1.777997 -1.671868 35 8 0 -1.546925 -3.529413 0.566893 36 1 0 -2.264685 -4.109983 0.315019 37 17 0 1.109951 3.473624 -0.864520 38 1 0 1.262251 -3.266300 0.361462 39 35 0 2.938945 -0.890785 0.783152 40 8 0 -0.431802 2.658382 1.654073 41 6 0 0.191589 2.236396 2.870429 42 1 0 1.264328 2.096485 2.737384 43 1 0 0.009489 2.975230 3.648002 44 1 0 -0.271231 1.295337 3.154324 45 1 0 -0.077775 3.512450 1.386844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482632 0.000000 3 H 2.098875 1.092498 0.000000 4 H 2.090557 1.089878 1.737422 0.000000 5 C 2.543814 1.529805 2.159371 2.159871 0.000000 6 H 2.689616 2.149500 3.046760 2.593820 1.094280 7 C 3.676654 3.464654 3.794104 4.408232 2.442468 8 H 3.442164 3.474637 4.081666 4.305790 2.501017 9 C 3.905677 4.082450 4.177366 5.146243 3.547869 10 H 4.380034 4.351871 4.173433 5.429887 3.890877 11 C 3.033981 3.712519 3.841669 4.745765 3.731854 12 C 4.126381 4.977110 4.935474 5.980317 5.197295 13 H 4.814750 5.441457 5.212757 6.484818 5.589623 14 C 3.787230 4.838874 4.715981 5.704770 5.492685 15 H 4.746204 5.749869 5.497674 6.586348 6.469065 16 C 2.850595 3.641066 3.324023 4.488842 4.481429 17 H 3.698708 4.176252 3.600361 5.039429 4.937704 18 C 2.536138 3.349288 3.027572 3.882372 4.605037 19 H 2.921464 3.251654 2.623799 3.692734 4.560056 20 H 3.445610 4.368805 4.066862 4.790626 5.664039 21 C 1.509715 2.627000 2.801504 2.932469 3.961687 22 H 2.124830 3.478232 3.818711 3.736315 4.664685 23 O 2.124347 2.705087 2.606535 3.717412 3.201997 24 H 2.859781 3.765908 4.179564 4.688501 3.750649 25 H 1.075120 2.229105 2.959805 2.895728 2.720060 26 O 3.095652 2.405854 2.569800 3.328925 1.416026 27 C 5.126208 4.693158 4.967742 5.534102 3.394444 28 H 5.776490 5.546003 5.893372 6.396077 4.287998 29 H 5.340481 4.708467 5.086419 5.382773 3.238503 30 H 5.636574 5.084261 5.132570 5.958951 3.877235 31 C 3.842736 2.506172 2.851009 2.621499 1.518020 32 H 4.665073 3.453044 3.814114 3.656203 2.148681 33 H 4.058812 2.763696 3.265672 2.436869 2.159691 34 H 4.193135 2.744957 2.657701 2.877849 2.155287 35 O 5.029412 5.371214 5.560489 6.404938 4.739634 36 H 5.780852 5.941196 6.068238 6.972858 5.148897 37 Cl 2.733557 3.180827 3.259935 2.862005 4.679176 38 H 4.834736 5.787954 5.874775 6.767827 5.896793 39 Br 3.954423 5.350590 5.556008 6.007896 6.094071 40 O 2.079379 2.674579 3.633656 2.446363 3.381276 41 C 2.976955 3.904091 4.860010 3.848837 4.394057 42 H 3.168308 4.364333 5.179744 4.381778 5.073876 43 H 3.948049 4.686418 5.682039 4.438839 5.087260 44 H 3.075409 3.977155 4.962664 4.151683 4.133718 45 H 2.568190 3.043765 3.862365 2.531167 3.990558 6 7 8 9 10 6 H 0.000000 7 C 2.485704 0.000000 8 H 2.072214 1.096226 0.000000 9 C 3.713533 1.538736 2.144635 0.000000 10 H 4.318262 2.156541 3.042175 1.095817 0.000000 11 C 3.847395 2.540706 2.680439 1.521813 2.142931 12 C 5.353486 3.934277 4.118661 2.583202 2.850666 13 H 5.898724 4.189986 4.622074 2.706787 2.560539 14 C 5.717703 4.872476 4.968654 3.753876 3.944645 15 H 6.760661 5.823415 5.997274 4.598186 4.622482 16 C 4.926393 4.394699 4.629503 3.576137 3.593523 17 H 5.546875 4.748640 5.200330 3.821241 3.515488 18 C 5.067185 5.245834 5.345812 4.771828 4.847037 19 H 5.217038 5.465559 5.714209 5.113777 5.004626 20 H 6.067692 6.242428 6.293768 5.649631 5.726126 21 C 4.187574 5.000393 4.825178 4.897963 5.246556 22 H 4.670068 5.467180 5.121591 5.280292 5.772860 23 O 3.612829 2.997970 3.245344 2.429724 2.636179 24 H 3.561044 2.709530 2.386100 2.136200 3.038309 25 H 2.510245 3.244607 2.772552 3.443065 4.150783 26 O 2.061292 1.415830 2.066259 2.388093 2.560891 27 C 3.401289 1.519131 2.143895 2.544538 2.852101 28 H 4.097207 2.170908 2.472113 2.842346 3.304135 29 H 3.152273 2.143487 2.487432 3.479132 3.803977 30 H 4.147148 2.158003 3.055438 2.780035 2.654090 31 C 2.142173 3.506107 3.697733 4.756078 4.909210 32 H 2.479797 3.448244 3.668062 4.853054 5.020539 33 H 2.476579 4.385880 4.371404 5.648329 5.889432 34 H 3.052265 3.967941 4.390579 5.016254 4.935125 35 O 4.680099 2.438317 2.726872 1.413460 2.077648 36 H 5.145703 2.733527 3.204088 1.952476 2.257080 37 Cl 4.982516 6.319831 6.154472 6.457296 6.713990 38 H 5.885377 4.399128 4.422570 3.062684 3.508534 39 Br 6.015999 5.713930 5.423797 4.872899 5.404781 40 O 2.971268 4.876212 4.252019 5.469516 6.143879 41 C 3.742956 5.348115 4.520521 5.807566 6.644276 42 H 4.551357 5.860176 5.095588 6.055188 6.862298 43 H 4.350318 6.177079 5.291763 6.769145 7.626660 44 H 3.334902 4.656071 3.723264 5.134629 6.066239 45 H 3.734715 5.705487 5.156639 6.263330 6.855959 11 12 13 14 15 11 C 0.000000 12 C 1.521733 0.000000 13 H 2.157909 1.091940 0.000000 14 C 2.376056 1.522208 2.136530 0.000000 15 H 3.348118 2.199489 2.427273 1.082934 0.000000 16 C 2.364741 2.348894 2.702688 1.521666 2.174563 17 H 2.924349 2.705115 2.606074 2.097232 2.331099 18 C 3.564949 3.770275 4.214194 2.670985 3.158464 19 H 4.144222 4.460326 4.706617 3.509341 3.893350 20 H 4.333903 4.227188 4.675194 2.856562 3.040559 21 C 3.715780 4.331773 5.021111 3.456550 4.206329 22 H 3.950498 4.396723 5.238268 3.438089 4.168821 23 O 1.438326 2.337354 2.780572 2.350956 3.277732 24 H 1.096812 2.149264 3.039959 2.799717 3.845003 25 H 2.541972 3.713168 4.538237 3.629945 4.680083 26 O 2.984150 4.395869 4.590532 4.982612 5.903290 27 C 3.889785 5.116841 5.186671 6.227441 7.114911 28 H 4.185283 5.264305 5.363390 6.520581 7.391623 29 H 4.676258 6.017619 6.159712 7.013331 7.948147 30 H 4.235628 5.307772 5.153061 6.436364 7.221624 31 C 5.159745 6.601124 6.873378 6.894028 7.820800 32 H 5.528625 6.996602 7.221877 7.492221 8.436812 33 H 5.880732 7.326769 7.697261 7.478064 8.420285 34 H 5.430476 6.763709 6.895457 6.985678 7.819665 35 O 2.323293 2.854433 2.965691 4.295499 5.045064 36 H 3.161930 3.638584 3.522268 5.105161 5.781666 37 Cl 5.424501 6.086215 6.690622 5.127047 5.728044 38 H 2.185755 1.084239 1.767029 2.196428 2.707269 39 Br 3.377251 2.883118 3.825593 1.965118 2.472240 40 O 4.703465 5.821842 6.660163 5.476477 6.439242 41 C 4.936187 5.903663 6.874933 5.605038 6.564337 42 H 4.956509 5.671513 6.685155 5.161257 6.028093 43 H 5.982254 6.970992 7.948068 6.680028 7.624949 44 H 4.401245 5.433692 6.410674 5.404823 6.421237 45 H 5.428775 6.457116 7.271295 5.923678 6.807377 16 17 18 19 20 16 C 0.000000 17 H 1.093200 0.000000 18 C 1.515237 2.127143 0.000000 19 H 2.122677 2.270319 1.088792 0.000000 20 H 2.165976 2.651398 1.087884 1.757030 0.000000 21 C 2.537554 3.415296 1.539073 2.139756 2.157087 22 H 2.982303 3.983541 2.171386 3.020523 2.387313 23 O 1.431735 2.050497 2.353200 2.767022 3.293720 24 H 2.969570 3.764520 3.885329 4.607420 4.594330 25 H 3.088888 4.031921 3.163859 3.758478 3.984729 26 O 4.086978 4.351730 4.648001 4.624580 5.719617 27 C 5.798023 6.009660 6.701078 6.830083 7.709725 28 H 6.332038 6.592095 7.340401 7.589038 8.294527 29 H 6.455922 6.718982 7.176833 7.240706 8.220477 30 H 5.934937 5.946316 6.907660 6.915349 7.917413 31 C 5.757139 6.061431 5.744756 5.471732 6.800920 32 H 6.468292 6.744298 6.632796 6.411235 7.705197 33 H 6.322297 6.719691 6.079384 5.806709 7.079210 34 H 5.717052 5.840140 5.673639 5.210434 6.722691 35 O 4.562890 4.827984 5.861593 6.336393 6.623686 36 H 5.296856 5.422931 6.617865 6.995433 7.411776 37 Cl 4.066935 4.710867 2.698538 2.692049 2.997286 38 H 3.329734 3.749653 4.654511 5.440827 5.003135 39 Br 2.940175 3.837275 3.326594 4.401832 3.216266 40 O 4.796137 5.723314 4.217435 4.622492 4.861159 41 C 5.303359 6.338556 4.888348 5.529514 5.367575 42 H 5.025275 6.098613 4.537188 5.309576 4.816612 43 H 6.373894 7.401516 5.875479 6.462921 6.311603 44 H 5.244446 6.268211 5.141613 5.827254 5.714107 45 H 5.151618 6.041326 4.301440 4.608550 4.827637 21 22 23 24 25 21 C 0.000000 22 H 1.083340 0.000000 23 O 2.640321 3.193832 0.000000 24 H 3.636045 3.637730 2.065646 0.000000 25 H 2.211466 2.382432 2.181547 2.036176 0.000000 26 O 4.411872 5.111432 2.721971 3.312654 3.093546 27 C 6.488244 6.975609 4.439678 4.078276 4.708362 28 H 7.112331 7.470064 5.020326 4.244801 5.190641 29 H 6.790092 7.308286 5.047971 4.738844 4.985715 30 H 6.907076 7.494005 4.675148 4.669234 5.359859 31 C 5.129394 5.920422 4.557673 5.248763 4.172493 32 H 6.042430 6.772688 5.169839 5.597966 4.804639 33 H 5.256104 5.996300 5.203707 5.833180 4.452931 34 H 5.297414 6.213557 4.654516 5.714404 4.702552 35 O 5.969575 6.161148 3.607445 2.604572 4.359184 36 H 6.779497 7.042927 4.324350 3.527954 5.169441 37 Cl 1.797671 2.335558 4.219154 5.352591 3.633607 38 H 5.062568 4.933818 3.278952 2.406532 4.232340 39 Br 3.423525 2.797132 3.493880 3.102074 3.574722 40 O 2.728997 2.760036 4.127872 4.120134 2.163175 41 C 3.440265 3.010537 4.708811 4.101127 2.578193 42 H 3.173907 2.442293 4.712607 4.141013 2.811494 43 H 4.381012 3.944746 5.766857 5.116810 3.615506 44 H 3.843049 3.465883 4.465967 3.456538 2.338773 45 H 2.787155 2.834439 4.677284 4.924152 2.928001 26 27 28 29 30 26 O 0.000000 27 C 2.398141 0.000000 28 H 3.351715 1.089544 0.000000 29 H 2.625328 1.089219 1.760827 0.000000 30 H 2.680358 1.091486 1.776619 1.768450 0.000000 31 C 2.390162 3.945222 4.929167 3.443881 4.251521 32 H 2.634530 3.461235 4.400690 2.735044 3.773505 33 H 3.340314 4.877551 5.794462 4.283798 5.280762 34 H 2.661242 4.380408 5.440831 4.002766 4.427583 35 O 3.641340 2.908527 2.650104 3.925699 3.210127 36 H 3.936202 2.697343 2.296053 3.756837 2.788044 37 Cl 5.458267 7.717379 8.456830 7.833374 8.105408 38 H 5.112453 5.462389 5.396350 6.389361 5.744938 39 Br 5.937790 7.134929 7.307882 7.797038 7.597436 40 O 4.439843 6.145464 6.687922 6.073963 6.880564 41 C 5.266697 6.597285 6.929873 6.594494 7.447911 42 H 5.805307 7.209728 7.513029 7.339044 8.008168 43 H 6.087056 7.315174 7.620125 7.188538 8.214554 44 H 4.828075 5.831375 6.047311 5.868902 6.745160 45 H 5.118155 6.980043 7.579703 6.878972 7.658665 31 32 33 34 35 31 C 0.000000 32 H 1.088649 0.000000 33 H 1.090031 1.769770 0.000000 34 H 1.090854 1.769590 1.770602 0.000000 35 O 5.923496 5.860662 6.793339 6.281030 0.000000 36 H 6.160773 5.957412 7.096123 6.465846 0.956912 37 Cl 5.439610 6.478326 5.266919 5.492083 7.625645 38 H 7.336183 7.648061 8.041698 7.603329 2.828940 39 Br 7.569608 8.197142 7.942809 7.874622 5.208853 40 O 4.340825 5.091615 4.068250 4.993594 6.380774 41 C 5.479962 6.079184 5.259065 6.232387 6.447733 42 H 6.262457 6.927746 6.107056 6.913484 6.653187 43 H 5.983617 6.532135 5.594851 6.798707 7.363833 44 H 5.319278 5.762690 5.251516 6.149161 5.621423 45 H 4.766630 5.614101 4.350835 5.305753 7.240066 36 37 38 39 40 36 H 0.000000 37 Cl 8.383948 0.000000 38 H 3.626739 6.852212 0.000000 39 Br 6.136787 5.010800 2.938060 0.000000 40 O 7.138858 3.063484 6.296231 4.971623 0.000000 41 C 7.269108 4.040293 6.141734 4.656604 1.430458 42 H 7.539365 3.859282 5.865532 3.942987 2.089533 43 H 8.153581 4.671431 7.164318 5.633397 2.066611 44 H 6.422849 4.775322 5.564187 4.550474 2.033329 45 H 8.002054 2.545749 6.985594 5.371548 0.962381 41 42 43 44 45 41 C 0.000000 42 H 1.089975 0.000000 43 H 1.087959 1.782145 0.000000 44 H 1.086458 1.781465 1.773291 0.000000 45 H 1.975322 2.372795 2.325738 2.842006 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010892 1.310868 0.078228 2 6 0 -1.204636 1.934362 -0.541794 3 1 0 -1.152433 1.773738 -1.621158 4 1 0 -1.125800 3.012517 -0.403230 5 6 0 -2.550043 1.437133 -0.009864 6 1 0 -2.504544 1.394119 1.082623 7 6 0 -2.894623 -0.952308 0.360929 8 1 0 -2.528790 -0.660341 1.352207 9 6 0 -1.969113 -2.058991 -0.174226 10 1 0 -2.213286 -2.243271 -1.226478 11 6 0 -0.498910 -1.679898 -0.070763 12 6 0 0.499847 -2.741661 -0.507585 13 1 0 0.125129 -3.274470 -1.383961 14 6 0 1.705900 -1.912234 -0.925443 15 1 0 2.391491 -2.429088 -1.585422 16 6 0 1.026283 -0.736689 -1.612236 17 1 0 0.796674 -1.082634 -2.623517 18 6 0 1.652956 0.639121 -1.714079 19 1 0 1.212689 1.148595 -2.569690 20 1 0 2.725973 0.578361 -1.882697 21 6 0 1.384844 1.498539 -0.465774 22 1 0 2.100318 1.269966 0.314915 23 8 0 -0.212989 -0.553993 -0.918919 24 1 0 -0.290777 -1.392803 0.967145 25 1 0 -0.118191 0.635171 0.907567 26 8 0 -2.814213 0.146284 -0.528569 27 6 0 -4.339775 -1.405335 0.479509 28 1 0 -4.449325 -2.210008 1.205873 29 1 0 -4.955070 -0.570124 0.811521 30 1 0 -4.713414 -1.744677 -0.488264 31 6 0 -3.668767 2.376002 -0.423829 32 1 0 -4.622462 2.002729 -0.054657 33 1 0 -3.504698 3.374355 -0.018196 34 1 0 -3.721015 2.447273 -1.511098 35 8 0 -2.086747 -3.241333 0.591345 36 1 0 -2.903722 -3.685814 0.366248 37 17 0 1.683802 3.214741 -0.909503 38 1 0 0.715039 -3.465180 0.270737 39 35 0 2.793425 -1.420865 0.635818 40 8 0 0.126083 2.646110 1.666366 41 6 0 0.715069 2.107178 2.853319 42 1 0 1.741157 1.785649 2.674972 43 1 0 0.694960 2.856351 3.641982 44 1 0 0.107941 1.256734 3.150864 45 1 0 0.611746 3.429472 1.389502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780985 0.2288890 0.1553812 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.5347142937 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4879325046 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.39D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000129 0.001506 -0.004199 Ang= -0.51 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23151852. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 2070 75. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1798 797. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703633 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004229 -0.000011399 -0.000008921 2 6 0.000003253 0.000003974 -0.000002361 3 1 0.000002613 0.000001950 -0.000019961 4 1 -0.000002045 0.000002083 -0.000003207 5 6 0.000010071 -0.000001083 -0.000009339 6 1 0.000000668 0.000000200 0.000045138 7 6 -0.000021285 -0.000002881 0.000009082 8 1 -0.000010186 -0.000012209 -0.000030256 9 6 0.000006383 -0.000006291 -0.000007176 10 1 0.000008060 0.000004487 0.000015441 11 6 0.000010799 -0.000005257 0.000006326 12 6 -0.000022461 -0.000011555 0.000006212 13 1 0.000004504 0.000014719 0.000025108 14 6 0.000002036 0.000011206 -0.000015573 15 1 -0.000023585 0.000015144 0.000018148 16 6 -0.000004977 -0.000018300 0.000006407 17 1 -0.000001316 0.000001200 0.000016222 18 6 -0.000000525 0.000004128 -0.000000873 19 1 -0.000005372 0.000003204 -0.000013353 20 1 0.000011418 0.000009474 -0.000002078 21 6 -0.000002183 0.000001595 -0.000022069 22 1 0.000039127 0.000005145 0.000026973 23 8 0.000028858 -0.000015668 0.000005501 24 1 -0.000000526 -0.000009490 -0.000035304 25 1 -0.000018252 -0.000008778 0.000031988 26 8 0.000004933 -0.000017959 0.000011025 27 6 0.000031579 -0.000005935 -0.000030094 28 1 0.000006536 0.000008189 -0.000016957 29 1 0.000007603 0.000003880 -0.000000196 30 1 0.000009082 0.000013873 0.000042894 31 6 -0.000025476 0.000029499 0.000007633 32 1 -0.000014525 -0.000007682 0.000003406 33 1 -0.000006722 -0.000008325 0.000000556 34 1 0.000008673 -0.000002269 -0.000012887 35 8 0.000005867 0.000000024 0.000002293 36 1 -0.000000889 -0.000003331 -0.000003759 37 17 0.000009903 0.000029297 -0.000014796 38 1 -0.000009754 0.000015139 -0.000025247 39 35 -0.000008851 -0.000008042 -0.000018820 40 8 -0.000106388 0.000006505 -0.000068106 41 6 -0.000077890 0.000112102 0.000031551 42 1 0.000225519 -0.000028922 -0.000031575 43 1 -0.000019096 0.000032514 0.000026432 44 1 -0.000087477 -0.000207946 0.000092651 45 1 0.000036523 0.000063791 -0.000038079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225519 RMS 0.000036794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 58 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 0.00016 0.00047 0.00071 0.00120 Eigenvalues --- 0.00146 0.00201 0.00211 0.00291 0.00335 Eigenvalues --- 0.00354 0.00412 0.00457 0.00535 0.00597 Eigenvalues --- 0.00781 0.00845 0.00932 0.01081 0.01256 Eigenvalues --- 0.01370 0.01571 0.01763 0.01885 0.02166 Eigenvalues --- 0.02380 0.02555 0.02638 0.02865 0.03160 Eigenvalues --- 0.03211 0.03330 0.04048 0.04121 0.04249 Eigenvalues --- 0.04604 0.04917 0.04972 0.05037 0.05176 Eigenvalues --- 0.05380 0.05575 0.05666 0.05762 0.05926 Eigenvalues --- 0.06142 0.06152 0.06338 0.06430 0.06501 Eigenvalues --- 0.06847 0.07113 0.07404 0.07957 0.08259 Eigenvalues --- 0.09079 0.09297 0.09599 0.09896 0.10094 Eigenvalues --- 0.10529 0.10807 0.11245 0.11334 0.11792 Eigenvalues --- 0.12759 0.13059 0.13429 0.13450 0.14106 Eigenvalues --- 0.14854 0.14956 0.15840 0.16227 0.17505 Eigenvalues --- 0.18170 0.18542 0.19178 0.19285 0.19625 Eigenvalues --- 0.20966 0.23660 0.24148 0.25430 0.27692 Eigenvalues --- 0.29749 0.31014 0.32374 0.34580 0.35896 Eigenvalues --- 0.38182 0.40631 0.44458 0.49088 0.49859 Eigenvalues --- 0.51504 0.53051 0.57167 0.58532 0.61201 Eigenvalues --- 0.63548 0.65955 0.67489 0.68467 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76747 0.78922 Eigenvalues --- 0.80996 0.81013 0.81991 0.83602 0.84036 Eigenvalues --- 0.84207 0.84888 0.85434 0.86250 0.87433 Eigenvalues --- 0.87837 0.89081 0.91098 0.92021 0.93015 Eigenvalues --- 0.95587 0.98911 1.18590 1.20375 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54321 0.45141 -0.26647 -0.21834 -0.21152 Z43 Z45 X4 Z23 Z3 1 -0.19460 -0.16226 -0.14729 -0.13832 0.13152 RFO step: Lambda0=1.934743324D-09 Lambda=-1.06549897D-06. Linear search not attempted -- option 19 set. TrRot= 0.000396 -0.000184 -0.000270 -0.705740 0.000120 0.705706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50969 0.00000 0.00000 -0.00050 0.00000 -0.50969 Y1 2.47666 -0.00001 0.00000 -0.00010 -0.00028 2.47638 Z1 0.14920 -0.00001 0.00000 -0.00010 -0.00014 0.14906 X2 -2.88453 0.00000 0.00000 0.00068 0.00109 -2.88345 Y2 3.23958 0.00000 0.00000 0.00041 0.00041 3.23999 Z2 -1.12672 0.00000 0.00000 -0.00212 -0.00188 -1.12860 X3 -2.65014 0.00000 0.00000 0.00160 0.00181 -2.64833 Y3 2.94613 0.00000 0.00000 -0.00082 -0.00067 2.94546 Z3 -3.15680 -0.00002 0.00000 -0.00186 -0.00166 -3.15846 X4 -3.10102 0.00000 0.00000 0.00134 0.00184 -3.09918 Y4 5.27345 0.00000 0.00000 0.00063 0.00062 5.27408 Z4 -0.88523 0.00000 0.00000 -0.00333 -0.00291 -0.88814 X5 -5.26586 0.00001 0.00000 0.00000 0.00044 -5.26542 Y5 1.87943 0.00000 0.00000 0.00148 0.00149 1.88091 Z5 -0.21204 -0.00001 0.00000 -0.00231 -0.00195 -0.21399 X6 -5.25307 0.00000 0.00000 -0.00133 -0.00070 -5.25378 Y6 1.82601 0.00000 0.00000 0.00373 0.00358 1.82959 Z6 1.85512 0.00005 0.00000 -0.00211 -0.00176 1.85336 X7 -5.15524 -0.00002 0.00000 0.00225 0.00260 -5.15264 Y7 -2.67644 0.00000 0.00000 0.00234 0.00229 -2.67414 Z7 0.51981 0.00001 0.00000 0.00267 0.00266 0.52247 X8 -4.64823 -0.00001 0.00000 0.00449 0.00504 -4.64319 Y8 -2.00263 -0.00001 0.00000 0.00440 0.00419 -1.99844 Z8 2.41199 -0.00003 0.00000 0.00126 0.00126 2.41324 X9 -3.03056 0.00001 0.00000 0.00083 0.00104 -3.02952 Y9 -4.43886 -0.00001 0.00000 0.00067 0.00062 -4.43824 Z9 -0.39389 -0.00001 0.00000 0.00252 0.00218 -0.39171 X10 -3.34172 0.00001 0.00000 -0.00077 -0.00076 -3.34248 Y10 -4.87307 0.00000 0.00000 -0.00093 -0.00082 -4.87389 Z10 -2.39459 0.00002 0.00000 0.00314 0.00279 -2.39180 X11 -0.42852 0.00001 0.00000 0.00153 0.00180 -0.42672 Y11 -3.25089 -0.00001 0.00000 -0.00017 -0.00033 -3.25122 Z11 -0.09663 0.00001 0.00000 -0.00019 -0.00067 -0.09730 X12 1.80997 -0.00002 0.00000 0.00014 0.00030 1.81026 Y12 -4.90467 -0.00001 0.00000 -0.00049 -0.00067 -4.90534 Z12 -0.82022 0.00001 0.00000 -0.00309 -0.00391 -0.82413 X13 1.35607 0.00000 0.00000 -0.00183 -0.00187 1.35420 Y13 -6.02839 0.00001 0.00000 0.00061 0.00057 -6.02781 Z13 -2.49029 0.00003 0.00000 -0.00319 -0.00405 -2.49434 X14 3.81466 0.00000 0.00000 0.00012 0.00028 3.81494 Y14 -2.97065 0.00001 0.00000 -0.00074 -0.00093 -2.97158 Z14 -1.53810 -0.00002 0.00000 -0.00391 -0.00476 -1.54286 X15 5.31032 -0.00002 0.00000 -0.00138 -0.00136 5.30896 Y15 -3.71522 0.00002 0.00000 -0.00056 -0.00071 -3.71593 Z15 -2.71987 0.00002 0.00000 -0.00577 -0.00682 -2.72669 X16 2.22081 0.00000 0.00000 -0.00031 -0.00022 2.22059 Y16 -1.01270 -0.00002 0.00000 0.00062 0.00059 -1.01211 Z16 -2.91459 0.00001 0.00000 -0.00130 -0.00185 -2.91645 X17 1.98633 0.00000 0.00000 -0.00179 -0.00189 1.98444 Y17 -1.74258 0.00000 0.00000 0.00221 0.00233 -1.74025 Z17 -4.83293 0.00002 0.00000 -0.00169 -0.00228 -4.83521 X18 2.94476 0.00000 0.00000 0.00023 0.00040 2.94516 Y18 1.75192 0.00000 0.00000 0.00076 0.00072 1.75264 Z18 -3.09281 0.00000 0.00000 0.00048 0.00008 -3.09273 X19 2.02686 -0.00001 0.00000 0.00031 0.00036 2.02722 Y19 2.54678 0.00000 0.00000 0.00210 0.00221 2.54899 Z19 -4.75385 -0.00001 0.00000 0.00097 0.00071 -4.75314 X20 4.97326 0.00001 0.00000 0.00030 0.00046 4.97372 Y20 1.98831 0.00001 0.00000 0.00067 0.00058 1.98889 Z20 -3.32863 0.00000 0.00000 0.00056 -0.00001 -3.32864 X21 2.06730 0.00000 0.00000 0.00057 0.00100 2.06831 Y21 3.27703 0.00000 0.00000 -0.00067 -0.00086 3.27617 Z21 -0.77699 -0.00002 0.00000 0.00170 0.00150 -0.77549 X22 3.41111 0.00004 0.00000 0.00026 0.00083 3.41194 Y22 3.09426 0.00001 0.00000 -0.00251 -0.00287 3.09139 Z22 0.75659 0.00003 0.00000 0.00205 0.00171 0.75830 X23 -0.19794 0.00003 0.00000 0.00050 0.00071 -0.19723 Y23 -1.07095 -0.00002 0.00000 0.00007 0.00003 -1.07092 Z23 -1.70363 0.00001 0.00000 0.00012 -0.00021 -1.70384 X24 -0.21684 0.00000 0.00000 0.00387 0.00435 -0.21250 Y24 -2.63728 -0.00001 0.00000 -0.00078 -0.00110 -2.63837 Z24 1.87179 -0.00004 0.00000 -0.00032 -0.00077 1.87101 X25 -0.55369 -0.00002 0.00000 -0.00227 -0.00167 -0.55536 Y25 1.19289 -0.00001 0.00000 -0.00013 -0.00043 1.19246 Z25 1.72328 0.00003 0.00000 -0.00012 -0.00024 1.72303 X26 -5.29466 0.00000 0.00000 0.00104 0.00131 -5.29335 Y26 -0.61506 -0.00002 0.00000 0.00037 0.00045 -0.61461 Z26 -1.18011 0.00001 0.00000 0.00037 0.00054 -1.17958 X27 -7.70400 0.00003 0.00000 0.00211 0.00244 -7.70157 Y27 -3.99142 -0.00001 0.00000 0.00347 0.00349 -3.98793 Z27 0.64546 -0.00003 0.00000 0.00749 0.00761 0.65308 X28 -7.70196 0.00001 0.00000 0.00401 0.00440 -7.69756 Y28 -5.51708 0.00001 0.00000 0.00442 0.00434 -5.51273 Z28 2.02807 -0.00002 0.00000 0.00842 0.00843 2.03650 X29 -9.14715 0.00001 0.00000 0.00363 0.00405 -9.14310 Y29 -2.63486 0.00000 0.00000 0.00448 0.00452 -2.63035 Z29 1.20563 0.00000 0.00000 0.00901 0.00937 1.21499 X30 -8.21190 0.00001 0.00000 -0.00124 -0.00111 -8.21302 Y30 -4.75570 0.00001 0.00000 0.00245 0.00264 -4.75306 Z30 -1.20177 0.00004 0.00000 0.00903 0.00914 -1.19263 X31 -7.62041 -0.00003 0.00000 0.00041 0.00081 -7.61960 Y31 3.25607 0.00003 0.00000 0.00013 0.00029 3.25636 Z31 -1.10087 0.00001 0.00000 -0.00570 -0.00503 -1.10590 X32 -9.30101 -0.00001 0.00000 0.00003 0.00046 -9.30055 Y32 2.25311 -0.00001 0.00000 0.00012 0.00029 2.25340 Z32 -0.46688 0.00000 0.00000 -0.00660 -0.00585 -0.47273 X33 -7.67332 -0.00001 0.00000 -0.00094 -0.00040 -7.67372 Y33 5.17220 -0.00001 0.00000 0.00072 0.00082 5.17302 Z33 -0.34677 0.00000 0.00000 -0.00748 -0.00665 -0.35341 X34 -7.65539 0.00001 0.00000 0.00264 0.00286 -7.65252 Y34 3.35993 0.00000 0.00000 -0.00176 -0.00144 3.35849 Z34 -3.15937 -0.00001 0.00000 -0.00579 -0.00510 -3.16448 X35 -2.92326 0.00001 0.00000 0.00106 0.00133 -2.92193 Y35 -6.66962 0.00000 0.00000 0.00187 0.00170 -6.66792 Z35 1.07127 0.00000 0.00000 0.00438 0.00386 1.07513 X36 -4.27963 0.00000 0.00000 0.00268 0.00287 -4.27677 Y36 -7.76674 0.00000 0.00000 0.00018 0.00009 -7.76665 Z36 0.59530 0.00000 0.00000 0.00355 0.00306 0.59836 X37 2.09750 0.00001 0.00000 0.00265 0.00312 2.10062 Y37 6.56420 0.00003 0.00000 0.00015 0.00002 6.56422 Z37 -1.63371 -0.00001 0.00000 0.00410 0.00414 -1.62956 X38 2.38531 -0.00001 0.00000 0.00115 0.00140 2.38671 Y38 -6.17241 0.00002 0.00000 -0.00148 -0.00179 -6.17421 Z38 0.68306 -0.00003 0.00000 -0.00445 -0.00542 0.67765 X39 5.55380 -0.00001 0.00000 0.00354 0.00401 5.55781 Y39 -1.68334 -0.00001 0.00000 -0.00312 -0.00360 -1.68694 Z39 1.47994 -0.00002 0.00000 -0.00502 -0.00593 1.47402 X40 -0.81599 -0.00011 0.00000 -0.00529 -0.00444 -0.82043 Y40 5.02361 0.00001 0.00000 -0.00077 -0.00117 5.02245 Z40 3.12575 -0.00007 0.00000 -0.00009 0.00011 3.12585 X41 0.36205 -0.00008 0.00000 -0.01010 -0.00907 0.35298 Y41 4.22618 0.00011 0.00000 -0.00348 -0.00410 4.22208 Z41 5.42433 0.00003 0.00000 0.00207 0.00210 5.42643 X42 2.38923 0.00023 0.00000 -0.00888 -0.00788 2.38135 Y42 3.96178 -0.00003 0.00000 -0.00476 -0.00543 3.95635 Z42 5.17291 -0.00003 0.00000 0.00522 0.00504 5.17794 X43 0.01793 -0.00002 0.00000 -0.01210 -0.01089 0.00704 Y43 5.62237 0.00003 0.00000 -0.00368 -0.00440 5.61797 Z43 6.89373 0.00003 0.00000 0.00208 0.00225 6.89597 X44 -0.51255 -0.00009 0.00000 -0.01253 -0.01151 -0.52406 Y44 2.44783 -0.00021 0.00000 -0.00408 -0.00471 2.44312 Z44 5.96081 0.00009 0.00000 0.00017 0.00014 5.96095 X45 -0.14697 0.00004 0.00000 -0.00049 0.00037 -0.14660 Y45 6.63757 0.00006 0.00000 -0.00222 -0.00260 6.63497 Z45 2.62076 -0.00004 0.00000 0.00092 0.00118 2.62194 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011508 0.001800 NO RMS Displacement 0.003397 0.001200 NO Predicted change in Energy=-5.509763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269719 1.310442 0.078881 2 6 0 -1.525854 1.714530 -0.597228 3 1 0 -1.401434 1.558670 -1.671385 4 1 0 -1.640015 2.790921 -0.469985 5 6 0 -2.786342 0.995336 -0.113237 6 1 0 -2.780178 0.968176 0.980757 7 6 0 -2.726658 -1.415096 0.276480 8 1 0 -2.457070 -1.057531 1.277033 9 6 0 -1.603153 -2.348615 -0.207283 10 1 0 -1.768763 -2.579151 -1.265686 11 6 0 -0.225808 -1.720472 -0.051489 12 6 0 0.957950 -2.595793 -0.436111 13 1 0 0.716614 -3.189781 -1.319948 14 6 0 2.018778 -1.572494 -0.816446 15 1 0 2.809381 -1.966386 -1.442901 16 6 0 1.175087 -0.535584 -1.543317 17 1 0 1.050118 -0.920900 -2.558684 18 6 0 1.558511 0.927455 -1.636604 19 1 0 1.072756 1.348868 -2.515251 20 1 0 2.631981 1.052476 -1.761438 21 6 0 1.094500 1.733676 -0.410372 22 1 0 1.805520 1.635892 0.401276 23 8 0 -0.104372 -0.566707 -0.901634 24 1 0 -0.112448 -1.396168 0.990098 25 1 0 -0.293883 0.631024 0.911791 26 8 0 -2.801121 -0.325236 -0.624205 27 6 0 -4.075494 -2.110321 0.345595 28 1 0 -4.073373 -2.917213 1.077670 29 1 0 -4.838319 -1.391920 0.642947 30 1 0 -4.346141 -2.515212 -0.631112 31 6 0 -4.032120 1.723193 -0.585217 32 1 0 -4.921638 1.192448 -0.250160 33 1 0 -4.060759 2.737444 -0.187018 34 1 0 -4.049542 1.777236 -1.674568 35 8 0 -1.546221 -3.528511 0.568933 36 1 0 -2.263168 -4.109935 0.316639 37 17 0 1.111601 3.473637 -0.862327 38 1 0 1.262991 -3.267249 0.358596 39 35 0 2.941068 -0.892692 0.780016 40 8 0 -0.434151 2.657765 1.654130 41 6 0 0.186790 2.234226 2.871541 42 1 0 1.260158 2.093613 2.740050 43 1 0 0.003726 2.972902 3.649192 44 1 0 -0.277320 1.292846 3.154398 45 1 0 -0.077578 3.511075 1.387468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482662 0.000000 3 H 2.099007 1.092513 0.000000 4 H 2.090642 1.089881 1.737447 0.000000 5 C 2.543540 1.529810 2.159431 2.159968 0.000000 6 H 2.689411 2.149514 3.046880 2.593651 1.094348 7 C 3.674800 3.464080 3.793900 4.407786 2.442462 8 H 3.439094 3.473376 4.080692 4.304676 2.501106 9 C 3.904950 4.082546 4.177459 5.146378 3.548350 10 H 4.379947 4.352188 4.173858 5.430230 3.891088 11 C 3.034035 3.713111 3.841736 4.746345 3.733063 12 C 4.126871 4.977362 4.934791 5.980574 5.198093 13 H 4.814726 5.440887 5.211279 6.484207 5.589459 14 C 3.788159 4.839111 4.715184 5.704927 5.493399 15 H 4.747028 5.749658 5.496289 6.586020 6.469305 16 C 2.850756 3.640492 3.322765 4.488038 4.481268 17 H 3.698325 4.174737 3.598010 5.037568 4.936658 18 C 2.536137 3.348596 3.026701 3.881246 4.604672 19 H 2.921171 3.250430 2.622545 3.690766 4.559308 20 H 3.445749 4.368214 4.066052 4.789571 5.663749 21 C 1.509831 2.627078 2.801869 2.932387 3.961612 22 H 2.125200 3.478685 3.819220 3.736965 4.664787 23 O 2.124251 2.705054 2.606169 3.717282 3.202267 24 H 2.860208 3.767461 4.180436 4.690098 3.753178 25 H 1.075142 2.229097 2.959728 2.895951 2.719514 26 O 3.094798 2.405760 2.569983 3.329021 1.416056 27 C 5.124127 4.692447 4.967927 5.533435 3.393751 28 H 5.773945 5.545105 5.893225 6.395253 4.287511 29 H 5.337888 4.707493 5.086678 5.381814 3.237501 30 H 5.635329 5.083884 5.133223 5.958533 3.876224 31 C 3.842792 2.506309 2.850848 2.622114 1.518059 32 H 4.665034 3.453168 3.813900 3.656841 2.148741 33 H 4.059436 2.764122 3.265710 2.437813 2.159751 34 H 4.192797 2.744739 2.657114 2.878262 2.155179 35 O 5.028428 5.371204 5.560522 6.404949 4.740090 36 H 5.780212 5.941647 6.068600 6.973443 5.149980 37 Cl 2.733739 3.181337 3.261444 2.862067 4.679431 38 H 4.835566 5.788729 5.874477 6.768709 5.898250 39 Br 3.956582 5.352364 5.556606 6.009811 6.096374 40 O 2.079356 2.673971 3.633551 2.446161 3.379358 41 C 2.976697 3.903280 4.859733 3.848756 4.391271 42 H 3.167917 4.363828 5.179864 4.381960 5.071649 43 H 3.947869 4.685638 5.681819 4.438764 5.084400 44 H 3.075577 3.976350 4.962104 4.151786 4.130514 45 H 2.567508 3.043698 3.862779 2.531791 3.989794 6 7 8 9 10 6 H 0.000000 7 C 2.485730 0.000000 8 H 2.072600 1.096192 0.000000 9 C 3.714557 1.538749 2.144590 0.000000 10 H 4.318912 2.156586 3.042123 1.095806 0.000000 11 C 3.849567 2.540683 2.680110 1.521812 2.142968 12 C 5.355651 3.934230 4.118673 2.583158 2.850164 13 H 5.899950 4.189775 4.622020 2.706825 2.559866 14 C 5.719696 4.872210 4.968003 3.753908 3.944698 15 H 6.762318 5.823050 5.996628 4.598185 4.622368 16 C 4.927106 4.394180 4.628106 3.576407 3.594370 17 H 5.546839 4.748307 5.199207 3.821950 3.516778 18 C 5.067194 5.245008 5.343626 4.771972 4.848156 19 H 5.216522 5.465236 5.712429 5.114546 5.006493 20 H 6.067801 6.241557 6.291492 5.649706 5.727219 21 C 4.187405 4.998778 4.822014 4.897314 5.246934 22 H 4.670147 5.464865 5.117729 5.278797 5.772422 23 O 3.613752 2.997349 3.243869 2.429746 2.636790 24 H 3.564687 2.709928 2.386264 2.136137 3.038321 25 H 2.509998 3.241700 2.768392 3.441622 4.149928 26 O 2.061372 1.415829 2.066236 2.388099 2.560742 27 C 3.399767 1.519037 2.143651 2.544588 2.852549 28 H 4.096095 2.170692 2.471963 2.841900 3.304063 29 H 3.149621 2.143350 2.486812 3.479146 3.804547 30 H 4.145401 2.157939 3.055231 2.780534 2.655118 31 C 2.142354 3.506509 3.698809 4.756294 4.908767 32 H 2.480182 3.448850 3.669989 4.853175 5.019649 33 H 2.476670 4.386141 4.372311 5.648737 5.889224 34 H 3.052313 3.968323 4.391335 5.016014 4.934293 35 O 4.681073 2.438337 2.727049 1.413474 2.077652 36 H 5.147384 2.734702 3.205795 1.952527 2.256432 37 Cl 4.981992 6.318926 6.151728 6.457367 6.715314 38 H 5.888389 4.399377 4.423260 3.062497 3.507606 39 Br 6.019617 5.713981 5.423475 4.872824 5.404771 40 O 2.968499 4.872546 4.247096 5.467656 6.142622 41 C 3.739097 5.342291 4.513105 5.803920 6.641494 42 H 4.548190 5.854478 5.088016 6.051339 6.859665 43 H 4.346217 6.171282 5.284605 6.765575 7.623847 44 H 3.330830 4.649153 3.714846 5.130202 6.062500 45 H 3.733068 5.702550 5.152313 6.261515 6.854939 11 12 13 14 15 11 C 0.000000 12 C 1.521645 0.000000 13 H 2.157781 1.091894 0.000000 14 C 2.375968 1.522220 2.136531 0.000000 15 H 3.347965 2.199449 2.427238 1.082889 0.000000 16 C 2.364745 2.348940 2.702749 1.521623 2.174441 17 H 2.924608 2.705380 2.606437 2.097205 2.330884 18 C 3.564815 3.770297 4.214344 2.671002 3.158562 19 H 4.144544 4.460534 4.706901 3.509309 3.893162 20 H 4.333605 4.227144 4.675499 2.856483 3.040800 21 C 3.715260 4.331699 5.021012 3.456870 4.206827 22 H 3.949237 4.396221 5.237886 3.438323 4.169548 23 O 1.438286 2.337184 2.780201 2.350879 3.277503 24 H 1.096781 2.149168 3.039853 2.799432 3.844699 25 H 2.542062 3.714334 4.538757 3.631900 4.682025 26 O 2.984447 4.395614 4.589569 4.982373 5.902658 27 C 3.889696 5.116864 5.186865 6.227339 7.114838 28 H 4.184608 5.263939 5.363473 6.519989 7.391187 29 H 4.676050 6.017508 6.159752 7.013004 7.947835 30 H 4.236120 5.308285 5.153739 6.437023 7.222305 31 C 5.160591 6.601263 6.872235 6.894083 7.820150 32 H 5.529502 6.996777 7.220683 7.492326 8.436202 33 H 5.882026 7.327544 7.696676 7.478804 8.420337 34 H 5.430404 6.762554 6.892986 6.984381 7.817493 35 O 2.323235 2.854986 2.966991 4.295870 5.045689 36 H 3.161627 3.637974 3.521960 5.104660 5.781135 37 Cl 5.424472 6.086317 6.690782 5.127232 5.728296 38 H 2.185683 1.084187 1.766929 2.196391 2.707205 39 Br 3.377236 2.883102 3.825528 1.965055 2.472149 40 O 4.703350 5.822965 6.660570 5.478658 6.441651 41 C 4.934975 5.904603 6.875256 5.607900 6.567916 42 H 4.954597 5.671848 6.685303 5.163769 6.031646 43 H 5.981262 6.972131 7.948536 6.683037 7.628740 44 H 4.400052 5.434994 6.411055 5.408313 6.425378 45 H 5.427859 6.456903 7.270647 5.924071 6.807943 16 17 18 19 20 16 C 0.000000 17 H 1.093185 0.000000 18 C 1.515322 2.127231 0.000000 19 H 2.122802 2.270296 1.088838 0.000000 20 H 2.166115 2.651811 1.087912 1.757062 0.000000 21 C 2.537638 3.415258 1.539137 2.139876 2.157142 22 H 2.982314 3.983614 2.171601 3.020837 2.387623 23 O 1.431692 2.050393 2.353270 2.767457 3.293728 24 H 2.969267 3.764478 3.884700 4.607321 4.593332 25 H 3.089726 4.032245 3.164419 3.758672 3.985531 26 O 4.086471 4.350755 4.647642 4.624457 5.719265 27 C 5.797964 6.010112 6.700687 6.830439 7.709286 28 H 6.331514 6.592306 7.339406 7.588885 8.293416 29 H 6.455549 6.719077 7.176022 7.240645 8.219582 30 H 5.935908 5.947855 6.908537 6.917047 7.918347 31 C 5.756304 6.059285 5.744020 5.470366 6.800264 32 H 6.467488 6.742209 6.632102 6.409981 7.704590 33 H 6.321894 6.717837 6.078943 5.805324 7.078890 34 H 5.715165 5.836791 5.672197 5.208472 6.721277 35 O 4.563413 4.829348 5.861689 6.337197 6.623704 36 H 5.296887 5.423586 6.617831 6.996179 7.411570 37 Cl 4.067141 4.710983 2.698569 2.692269 2.996994 38 H 3.329714 3.749826 4.654428 5.440930 5.002870 39 Br 2.940083 3.837108 3.326327 4.401587 3.215307 40 O 4.796957 5.723434 4.218246 4.622523 4.862532 41 C 5.304673 6.339360 4.890055 5.530490 5.370287 42 H 5.026644 6.099835 4.539167 5.311116 4.819674 43 H 6.375243 7.402321 5.877146 6.463797 6.314323 44 H 5.246063 6.269136 5.143684 5.828445 5.717277 45 H 5.151128 6.040382 4.300801 4.607562 4.827217 21 22 23 24 25 21 C 0.000000 22 H 1.083459 0.000000 23 O 2.640151 3.193228 0.000000 24 H 3.635102 3.635753 2.065604 0.000000 25 H 2.211688 2.382831 2.181510 2.036801 0.000000 26 O 4.411429 5.110654 2.721715 3.313885 3.091918 27 C 6.486651 6.973058 4.439384 4.078129 4.704905 28 H 7.109990 7.466570 5.019512 4.243840 5.186719 29 H 6.788017 7.305249 5.047471 4.738607 4.981614 30 H 6.906689 7.492691 4.675730 4.669554 5.357251 31 C 5.129611 5.921050 4.557518 5.251272 4.172323 32 H 6.042558 6.773158 5.169632 5.600668 4.804314 33 H 5.256818 5.997728 5.203949 5.836224 4.453508 34 H 5.297288 6.213764 4.653586 5.715912 4.701917 35 O 5.968506 6.159005 3.607462 2.603839 4.357481 36 H 6.778663 7.041017 4.324240 3.527559 5.168073 37 Cl 1.797782 2.335706 4.219540 5.352081 3.633639 38 H 5.062505 4.933250 3.278839 2.406569 4.233960 39 Br 3.424127 2.797615 3.494126 3.101867 3.578266 40 O 2.729996 2.762245 4.127700 4.120534 2.162966 41 C 3.441720 3.013387 4.708169 4.099894 2.577193 42 H 3.175241 2.444748 4.711805 4.138230 2.810114 43 H 4.382411 3.947533 5.766328 5.115960 3.614738 44 H 3.844972 3.469235 4.465339 3.455745 2.338284 45 H 2.786600 2.834598 4.676432 4.923428 2.927071 26 27 28 29 30 26 O 0.000000 27 C 2.398138 0.000000 28 H 3.351619 1.089502 0.000000 29 H 2.625579 1.089229 1.760865 0.000000 30 H 2.680136 1.091394 1.776497 1.768403 0.000000 31 C 2.390175 3.945139 4.929530 3.444165 4.250270 32 H 2.634362 3.461093 4.401363 2.735606 3.771347 33 H 3.340333 4.876958 5.794371 4.283117 5.279115 34 H 2.661241 4.381191 5.441805 4.004572 4.427401 35 O 3.641336 2.908327 2.649339 3.925355 3.210363 36 H 3.936817 2.698855 2.297520 3.758388 2.789292 37 Cl 5.458712 7.716581 8.455207 7.832053 8.105968 38 H 5.112568 5.462423 5.395959 6.389343 5.745210 39 Br 5.938567 7.134667 7.306824 7.796594 7.597846 40 O 4.437527 6.140544 6.682562 6.067878 6.876459 41 C 5.262955 6.589580 6.921293 6.585385 7.441317 42 H 5.801985 7.202475 7.504561 7.330635 8.002286 43 H 6.083322 7.307048 7.611106 7.178760 8.207420 44 H 4.823443 5.822117 6.037170 5.858163 6.736964 45 H 5.116815 6.976311 7.575305 6.874469 7.655810 31 32 33 34 35 31 C 0.000000 32 H 1.088667 0.000000 33 H 1.089994 1.769777 0.000000 34 H 1.090830 1.769595 1.770573 0.000000 35 O 5.923863 5.861041 6.793862 6.280993 0.000000 36 H 6.161811 5.958522 7.097295 6.466438 0.956931 37 Cl 5.440470 6.479085 5.267954 5.493169 7.625130 38 H 7.337131 7.649125 8.043404 7.602867 2.829164 39 Br 7.571794 8.199464 7.945981 7.875412 5.208442 40 O 4.339755 5.090286 4.067980 4.992655 6.378430 41 C 5.478095 6.076706 5.258297 6.230767 6.443173 42 H 6.261215 6.925897 6.106914 6.912442 6.648142 43 H 5.981642 6.529485 5.593924 6.797133 7.359260 44 H 5.316807 5.759408 5.250365 6.146804 5.616069 45 H 4.767222 5.614514 4.352384 5.306483 7.237588 36 37 38 39 40 36 H 0.000000 37 Cl 8.383889 0.000000 38 H 3.625696 6.852235 0.000000 39 Br 6.135914 5.010895 2.938037 0.000000 40 O 7.136942 3.063911 6.297975 4.976135 0.000000 41 C 7.264860 4.041434 6.143235 4.662417 1.430749 42 H 7.534636 3.860526 5.866019 3.947811 2.090018 43 H 8.149313 4.672465 7.166119 5.639412 2.066718 44 H 6.417671 4.776928 5.566286 4.557663 2.034307 45 H 8.000204 2.545020 6.985798 5.373489 0.962491 41 42 43 44 45 41 C 0.000000 42 H 1.090495 0.000000 43 H 1.088070 1.782782 0.000000 44 H 1.087016 1.782344 1.773809 0.000000 45 H 1.975526 2.372386 2.326292 2.842970 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015104 1.311062 0.078251 2 6 0 -1.209511 1.931372 -0.543756 3 1 0 -1.155744 1.770049 -1.622954 4 1 0 -1.133404 3.009819 -0.405911 5 6 0 -2.554178 1.431113 -0.012784 6 1 0 -2.509800 1.389636 1.079877 7 6 0 -2.891072 -0.959012 0.360615 8 1 0 -2.525407 -0.665051 1.351329 9 6 0 -1.963037 -2.063942 -0.173830 10 1 0 -2.206940 -2.249703 -1.225873 11 6 0 -0.493728 -1.681271 -0.070839 12 6 0 0.507443 -2.740345 -0.508359 13 1 0 0.133870 -3.273528 -1.384938 14 6 0 1.711445 -1.907765 -0.925906 15 1 0 2.398111 -2.422559 -1.586304 16 6 0 1.029018 -0.733441 -1.611904 17 1 0 0.800430 -1.079164 -2.623476 18 6 0 1.652300 0.644092 -1.712532 19 1 0 1.211396 1.152943 -2.568243 20 1 0 2.725630 0.586216 -1.880361 21 6 0 1.381028 1.502118 -0.463874 22 1 0 2.096270 1.274666 0.317521 23 8 0 -0.210828 -0.554456 -0.918732 24 1 0 -0.285942 -1.394017 0.967061 25 1 0 -0.122038 0.635308 0.907620 26 8 0 -2.813929 0.138794 -0.530139 27 6 0 -4.334921 -1.415441 0.480802 28 1 0 -4.441665 -2.220013 1.207634 29 1 0 -4.951830 -0.581509 0.813068 30 1 0 -4.708760 -1.756153 -0.486307 31 6 0 -3.675175 2.366135 -0.429437 32 1 0 -4.628310 1.990312 -0.061352 33 1 0 -3.514824 3.365418 -0.024706 34 1 0 -3.725873 2.435959 -1.516849 35 8 0 -2.077677 -3.245927 0.592771 36 1 0 -2.892596 -3.693706 0.366678 37 17 0 1.676772 3.219313 -0.906362 38 1 0 0.724496 -3.463782 0.269451 39 35 0 2.798072 -1.414774 0.635388 40 8 0 0.114534 2.646933 1.666447 41 6 0 0.701474 2.108757 2.855106 42 1 0 1.729153 1.789241 2.679138 43 1 0 0.677693 2.858036 3.643721 44 1 0 0.095128 1.256597 3.151370 45 1 0 0.600621 3.430406 1.390259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780944 0.2288593 0.1553668 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4568922267 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4101087987 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000034 0.000274 -0.001346 Ang= -0.16 deg. 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= 23135187. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2279 474. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1204. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2764 2690. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703719 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004899 0.000012835 0.000005494 2 6 -0.000007703 -0.000000128 0.000002967 3 1 -0.000000671 -0.000002998 -0.000001850 4 1 -0.000001024 -0.000002026 0.000000045 5 6 0.000004954 -0.000010918 0.000003382 6 1 -0.000002467 0.000001010 0.000002328 7 6 -0.000001205 0.000003060 0.000000195 8 1 -0.000006846 -0.000000911 -0.000011508 9 6 0.000003312 0.000000348 -0.000010838 10 1 0.000002342 0.000006841 0.000016572 11 6 -0.000010007 -0.000001311 -0.000002178 12 6 0.000000121 0.000003246 -0.000000844 13 1 0.000001357 -0.000002125 -0.000003824 14 6 -0.000000158 0.000004622 -0.000001618 15 1 0.000000476 0.000000253 0.000004137 16 6 0.000003794 0.000012227 -0.000006982 17 1 0.000003157 0.000005021 0.000006433 18 6 -0.000005553 0.000004420 -0.000002623 19 1 0.000007655 -0.000003544 0.000015773 20 1 -0.000003531 -0.000001525 0.000001865 21 6 0.000013310 -0.000000261 0.000008840 22 1 -0.000018662 -0.000002977 -0.000016983 23 8 -0.000006296 -0.000001528 -0.000003786 24 1 -0.000004634 0.000001628 -0.000008078 25 1 0.000006966 -0.000004184 -0.000005698 26 8 -0.000000140 -0.000010128 0.000014896 27 6 0.000011182 0.000011433 0.000006401 28 1 -0.000002699 -0.000007851 0.000001534 29 1 0.000002344 -0.000004432 -0.000002703 30 1 0.000000973 -0.000004832 -0.000010714 31 6 -0.000000460 -0.000015335 0.000015106 32 1 -0.000002533 -0.000000349 0.000003412 33 1 -0.000001547 0.000013261 0.000010055 34 1 -0.000004724 0.000003623 -0.000029584 35 8 -0.000012731 -0.000013734 -0.000009809 36 1 0.000015920 0.000017110 0.000005347 37 17 -0.000004865 -0.000015746 0.000013721 38 1 0.000000418 -0.000002441 0.000003644 39 35 -0.000003227 0.000007341 -0.000008115 40 8 0.000046098 -0.000016280 0.000014109 41 6 0.000041173 -0.000072278 0.000019161 42 1 -0.000116949 0.000007273 0.000026300 43 1 0.000014669 -0.000032281 -0.000019856 44 1 0.000044668 0.000118389 -0.000050105 45 1 -0.000011156 -0.000003819 0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118389 RMS 0.000019615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 59 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 0.00018 0.00039 0.00070 0.00113 Eigenvalues --- 0.00142 0.00200 0.00212 0.00292 0.00335 Eigenvalues --- 0.00353 0.00413 0.00456 0.00537 0.00596 Eigenvalues --- 0.00781 0.00845 0.00932 0.01080 0.01256 Eigenvalues --- 0.01371 0.01572 0.01763 0.01885 0.02166 Eigenvalues --- 0.02381 0.02560 0.02637 0.02865 0.03160 Eigenvalues --- 0.03211 0.03330 0.04048 0.04121 0.04249 Eigenvalues --- 0.04604 0.04917 0.04972 0.05037 0.05178 Eigenvalues --- 0.05380 0.05575 0.05666 0.05762 0.05926 Eigenvalues --- 0.06143 0.06151 0.06338 0.06430 0.06501 Eigenvalues --- 0.06847 0.07113 0.07404 0.07957 0.08259 Eigenvalues --- 0.09079 0.09297 0.09599 0.09895 0.10094 Eigenvalues --- 0.10528 0.10807 0.11244 0.11334 0.11792 Eigenvalues --- 0.12759 0.13058 0.13429 0.13450 0.14106 Eigenvalues --- 0.14854 0.14956 0.15840 0.16227 0.17505 Eigenvalues --- 0.18170 0.18542 0.19177 0.19285 0.19625 Eigenvalues --- 0.20967 0.23660 0.24148 0.25430 0.27692 Eigenvalues --- 0.29749 0.31014 0.32374 0.34581 0.35906 Eigenvalues --- 0.38182 0.40631 0.44458 0.49088 0.49860 Eigenvalues --- 0.51504 0.53051 0.57167 0.58532 0.61202 Eigenvalues --- 0.63550 0.65955 0.67489 0.68466 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76747 0.78923 Eigenvalues --- 0.80995 0.81012 0.81991 0.83603 0.84036 Eigenvalues --- 0.84206 0.84888 0.85434 0.86250 0.87435 Eigenvalues --- 0.87838 0.89081 0.91098 0.92021 0.93015 Eigenvalues --- 0.95586 0.98911 1.18586 1.20374 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54312 0.45143 -0.26630 -0.21866 -0.21152 Z43 Z45 X4 Z23 Z3 1 -0.19422 -0.16207 -0.14718 -0.13836 0.13139 RFO step: Lambda0=4.054353325D-09 Lambda=-3.85057146D-07. Linear search not attempted -- option 19 set. TrRot= 0.000038 0.000178 -0.000153 1.083499 0.000048 -1.083476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50969 0.00000 0.00000 0.00069 0.00068 -0.50902 Y1 2.47638 0.00001 0.00000 0.00008 0.00025 2.47663 Z1 0.14906 0.00001 0.00000 -0.00072 -0.00096 0.14810 X2 -2.88345 -0.00001 0.00000 0.00014 0.00008 -2.88337 Y2 3.23999 0.00000 0.00000 -0.00001 0.00005 3.24004 Z2 -1.12860 0.00000 0.00000 0.00024 0.00001 -1.12859 X3 -2.64833 0.00000 0.00000 -0.00056 -0.00067 -2.64899 Y3 2.94546 0.00000 0.00000 0.00004 0.00002 2.94548 Z3 -3.15846 0.00000 0.00000 0.00014 -0.00008 -3.15854 X4 -3.09918 0.00000 0.00000 0.00022 0.00011 -3.09907 Y4 5.27408 0.00000 0.00000 -0.00004 0.00003 5.27410 Z4 -0.88814 0.00000 0.00000 0.00048 0.00017 -0.88797 X5 -5.26542 0.00000 0.00000 0.00041 0.00040 -5.26502 Y5 1.88091 -0.00001 0.00000 -0.00006 -0.00001 1.88090 Z5 -0.21399 0.00000 0.00000 0.00093 0.00082 -0.21317 X6 -5.25378 0.00000 0.00000 0.00107 0.00110 -5.25267 Y6 1.82959 0.00000 0.00000 -0.00032 -0.00019 1.82940 Z6 1.85336 0.00000 0.00000 0.00093 0.00082 1.85418 X7 -5.15264 0.00000 0.00000 -0.00028 -0.00016 -5.15280 Y7 -2.67414 0.00000 0.00000 -0.00025 -0.00017 -2.67431 Z7 0.52247 0.00000 0.00000 0.00004 0.00011 0.52258 X8 -4.64319 -0.00001 0.00000 -0.00085 -0.00071 -4.64390 Y8 -1.99844 0.00000 0.00000 -0.00064 -0.00046 -1.99891 Z8 2.41324 -0.00001 0.00000 0.00027 0.00031 2.41355 X9 -3.02952 0.00000 0.00000 0.00004 0.00017 -3.02935 Y9 -4.43824 0.00000 0.00000 0.00024 0.00033 -4.43791 Z9 -0.39171 -0.00001 0.00000 -0.00002 0.00008 -0.39162 X10 -3.34248 0.00000 0.00000 0.00004 0.00013 -3.34234 Y10 -4.87389 0.00001 0.00000 0.00035 0.00034 -4.87355 Z10 -2.39180 0.00002 0.00000 0.00002 0.00015 -2.39165 X11 -0.42672 -0.00001 0.00000 -0.00019 -0.00007 -0.42679 Y11 -3.25122 0.00000 0.00000 0.00056 0.00072 -3.25050 Z11 -0.09730 0.00000 0.00000 -0.00011 -0.00012 -0.09742 X12 1.81026 0.00000 0.00000 0.00004 0.00017 1.81044 Y12 -4.90534 0.00000 0.00000 0.00045 0.00063 -4.90471 Z12 -0.82413 0.00000 0.00000 0.00084 0.00086 -0.82327 X13 1.35420 0.00000 0.00000 0.00045 0.00057 1.35478 Y13 -6.02781 0.00000 0.00000 -0.00017 -0.00007 -6.02788 Z13 -2.49434 0.00000 0.00000 0.00114 0.00121 -2.49313 X14 3.81494 0.00000 0.00000 0.00005 0.00012 3.81506 Y14 -2.97158 0.00000 0.00000 0.00032 0.00052 -2.97106 Z14 -1.54286 0.00000 0.00000 0.00056 0.00045 -1.54241 X15 5.30896 0.00000 0.00000 0.00034 0.00041 5.30937 Y15 -3.71593 0.00000 0.00000 -0.00001 0.00018 -3.71575 Z15 -2.72669 0.00000 0.00000 0.00113 0.00101 -2.72568 X16 2.22059 0.00000 0.00000 0.00022 0.00021 2.22080 Y16 -1.01211 0.00001 0.00000 -0.00019 -0.00009 -1.01220 Z16 -2.91645 -0.00001 0.00000 -0.00036 -0.00052 -2.91697 X17 1.98444 0.00000 0.00000 0.00062 0.00059 1.98502 Y17 -1.74025 0.00001 0.00000 -0.00075 -0.00073 -1.74098 Z17 -4.83521 0.00001 0.00000 -0.00016 -0.00029 -4.83550 X18 2.94516 -0.00001 0.00000 0.00023 0.00015 2.94531 Y18 1.75264 0.00000 0.00000 -0.00033 -0.00021 1.75242 Z18 -3.09273 0.00000 0.00000 -0.00102 -0.00131 -3.09405 X19 2.02722 0.00001 0.00000 0.00022 0.00009 2.02730 Y19 2.54899 0.00000 0.00000 -0.00067 -0.00064 2.54835 Z19 -4.75314 0.00002 0.00000 -0.00108 -0.00139 -4.75453 X20 4.97372 0.00000 0.00000 0.00021 0.00013 4.97385 Y20 1.98889 0.00000 0.00000 -0.00050 -0.00034 1.98855 Z20 -3.32864 0.00000 0.00000 -0.00114 -0.00149 -3.33013 X21 2.06831 0.00001 0.00000 0.00037 0.00032 2.06862 Y21 3.27617 0.00000 0.00000 0.00011 0.00031 3.27648 Z21 -0.77549 0.00001 0.00000 -0.00137 -0.00171 -0.77720 X22 3.41194 -0.00002 0.00000 0.00047 0.00046 3.41240 Y22 3.09139 0.00000 0.00000 0.00047 0.00076 3.09215 Z22 0.75830 -0.00002 0.00000 -0.00156 -0.00193 0.75638 X23 -0.19723 -0.00001 0.00000 -0.00007 -0.00004 -0.19728 Y23 -1.07092 0.00000 0.00000 0.00009 0.00019 -1.07073 Z23 -1.70384 0.00000 0.00000 -0.00077 -0.00087 -1.70472 X24 -0.21250 0.00000 0.00000 -0.00052 -0.00038 -0.21287 Y24 -2.63837 0.00000 0.00000 0.00125 0.00151 -2.63687 Z24 1.87101 -0.00001 0.00000 -0.00033 -0.00037 1.87065 X25 -0.55536 0.00001 0.00000 0.00144 0.00149 -0.55387 Y25 1.19246 0.00000 0.00000 0.00011 0.00035 1.19282 Z25 1.72303 -0.00001 0.00000 -0.00067 -0.00086 1.72218 X26 -5.29335 0.00000 0.00000 -0.00018 -0.00015 -5.29351 Y26 -0.61461 -0.00001 0.00000 0.00011 0.00011 -0.61450 Z26 -1.17958 0.00001 0.00000 0.00057 0.00057 -1.17901 X27 -7.70157 0.00001 0.00000 -0.00008 0.00007 -7.70150 Y27 -3.98793 0.00001 0.00000 -0.00074 -0.00072 -3.98865 Z27 0.65308 0.00001 0.00000 -0.00114 -0.00095 0.65213 X28 -7.69756 0.00000 0.00000 -0.00062 -0.00041 -7.69797 Y28 -5.51273 -0.00001 0.00000 -0.00087 -0.00079 -5.51352 Z28 2.03650 0.00000 0.00000 -0.00121 -0.00095 2.03555 X29 -9.14310 0.00000 0.00000 -0.00067 -0.00054 -9.14364 Y29 -2.63035 0.00000 0.00000 -0.00110 -0.00108 -2.63143 Z29 1.21499 0.00000 0.00000 -0.00187 -0.00170 1.21329 X30 -8.21302 0.00000 0.00000 0.00104 0.00117 -8.21185 Y30 -4.75306 0.00000 0.00000 -0.00080 -0.00086 -4.75393 Z30 -1.19263 -0.00001 0.00000 -0.00151 -0.00128 -1.19391 X31 -7.61960 0.00000 0.00000 0.00016 0.00010 -7.61951 Y31 3.25636 -0.00002 0.00000 0.00026 0.00021 3.25658 Z31 -1.10590 0.00002 0.00000 0.00197 0.00185 -1.10405 X32 -9.30055 0.00000 0.00000 0.00031 0.00028 -9.30026 Y32 2.25340 0.00000 0.00000 0.00055 0.00049 2.25388 Z32 -0.47273 0.00000 0.00000 0.00284 0.00280 -0.46993 X33 -7.67372 0.00000 0.00000 0.00078 0.00069 -7.67304 Y33 5.17302 0.00001 0.00000 0.00033 0.00031 5.17333 Z33 -0.35341 0.00001 0.00000 0.00201 0.00181 -0.35160 X34 -7.65252 0.00000 0.00000 -0.00088 -0.00099 -7.65352 Y34 3.35849 0.00000 0.00000 0.00026 0.00012 3.35861 Z34 -3.16448 -0.00003 0.00000 0.00188 0.00176 -3.16272 X35 -2.92193 -0.00001 0.00000 0.00036 0.00058 -2.92135 Y35 -6.66792 -0.00001 0.00000 0.00020 0.00035 -6.66757 Z35 1.07513 -0.00001 0.00000 -0.00013 0.00007 1.07520 X36 -4.27677 0.00002 0.00000 -0.00053 -0.00029 -4.27706 Y36 -7.76665 0.00002 0.00000 0.00086 0.00096 -7.76569 Z36 0.59836 0.00001 0.00000 0.00088 0.00115 0.59952 X37 2.10062 0.00000 0.00000 -0.00002 -0.00018 2.10044 Y37 6.56422 -0.00002 0.00000 -0.00017 -0.00001 6.56421 Z37 -1.62956 0.00001 0.00000 -0.00196 -0.00244 -1.63200 X38 2.38671 0.00000 0.00000 -0.00020 0.00000 2.38671 Y38 -6.17421 0.00000 0.00000 0.00101 0.00127 -6.17293 Z38 0.67765 0.00000 0.00000 0.00143 0.00148 0.67913 X39 5.55781 0.00000 0.00000 -0.00053 -0.00042 5.55740 Y39 -1.68694 0.00001 0.00000 0.00140 0.00177 -1.68517 Z39 1.47402 -0.00001 0.00000 0.00044 0.00023 1.47425 X40 -0.82043 0.00005 0.00000 0.00263 0.00262 -0.81781 Y40 5.02245 -0.00002 0.00000 0.00057 0.00086 5.02331 Z40 3.12585 0.00001 0.00000 -0.00079 -0.00114 3.12471 X41 0.35298 0.00004 0.00000 -0.00220 -0.00214 0.35084 Y41 4.22208 -0.00007 0.00000 -0.00171 -0.00129 4.22079 Z41 5.42643 0.00002 0.00000 0.00068 0.00034 5.42676 X42 2.38135 -0.00012 0.00000 -0.00317 -0.00311 2.37824 Y42 3.95635 0.00001 0.00000 -0.00836 -0.00791 3.94845 Z42 5.17794 0.00003 0.00000 0.00309 0.00271 5.18066 X43 0.00704 0.00001 0.00000 0.00083 0.00089 0.00793 Y43 5.61797 -0.00003 0.00000 -0.00004 0.00043 5.61840 Z43 6.89597 -0.00002 0.00000 -0.00036 -0.00075 6.89522 X44 -0.52406 0.00004 0.00000 -0.00839 -0.00827 -0.53233 Y44 2.44312 0.00012 0.00000 0.00177 0.00219 2.44531 Z44 5.96095 -0.00005 0.00000 0.00038 0.00013 5.96108 X45 -0.14660 -0.00001 0.00000 0.00482 0.00477 -0.14184 Y45 6.63497 0.00000 0.00000 0.00004 0.00032 6.63529 Z45 2.62194 0.00001 0.00000 0.00065 0.00022 2.62215 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008270 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-1.824392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269361 1.310574 0.078371 2 6 0 -1.525812 1.714555 -0.597223 3 1 0 -1.401786 1.558680 -1.671428 4 1 0 -1.639956 2.790935 -0.469896 5 6 0 -2.786131 0.995329 -0.112803 6 1 0 -2.779595 0.968077 0.981189 7 6 0 -2.726745 -1.415186 0.276540 8 1 0 -2.457446 -1.057777 1.277197 9 6 0 -1.603062 -2.348442 -0.207239 10 1 0 -1.768691 -2.578971 -1.265608 11 6 0 -0.225847 -1.720089 -0.051551 12 6 0 0.958042 -2.595459 -0.435656 13 1 0 0.716917 -3.189818 -1.319307 14 6 0 2.018844 -1.572219 -0.816208 15 1 0 2.809596 -1.966291 -1.442366 16 6 0 1.175199 -0.535631 -1.543593 17 1 0 1.050429 -0.921287 -2.558835 18 6 0 1.558593 0.927342 -1.637300 19 1 0 1.072801 1.348527 -2.515988 20 1 0 2.632050 1.052294 -1.762228 21 6 0 1.094668 1.733838 -0.411278 22 1 0 1.805762 1.636295 0.400257 23 8 0 -0.104395 -0.566606 -0.902097 24 1 0 -0.112646 -1.395370 0.989905 25 1 0 -0.293096 0.631211 0.911336 26 8 0 -2.801203 -0.325177 -0.623905 27 6 0 -4.075459 -2.110703 0.345091 28 1 0 -4.073589 -2.917630 1.077166 29 1 0 -4.838606 -1.392493 0.642047 30 1 0 -4.345523 -2.515669 -0.631788 31 6 0 -4.032069 1.723306 -0.584237 32 1 0 -4.921488 1.192704 -0.248679 33 1 0 -4.060395 2.737607 -0.186061 34 1 0 -4.050068 1.777300 -1.673638 35 8 0 -1.545912 -3.528325 0.568970 36 1 0 -2.263322 -4.109427 0.317250 37 17 0 1.111507 3.473632 -0.863617 38 1 0 1.262992 -3.266575 0.359380 39 35 0 2.940847 -0.891753 0.780140 40 8 0 -0.432766 2.658223 1.653527 41 6 0 0.185658 2.233544 2.871720 42 1 0 1.258512 2.089429 2.741486 43 1 0 0.004197 2.973130 3.648794 44 1 0 -0.281697 1.294005 3.154468 45 1 0 -0.075056 3.511245 1.387582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482666 0.000000 3 H 2.098986 1.092518 0.000000 4 H 2.090597 1.089878 1.737486 0.000000 5 C 2.543631 1.529821 2.159418 2.159961 0.000000 6 H 2.689546 2.149555 3.046891 2.593691 1.094351 7 C 3.675292 3.464244 3.793939 4.407917 2.442478 8 H 3.440055 3.473790 4.081012 4.305021 2.501076 9 C 3.904961 4.082402 4.177315 5.146216 3.548151 10 H 4.379820 4.352022 4.173663 5.430066 3.890985 11 C 3.033758 3.712741 3.841505 4.745951 3.732600 12 C 4.126479 4.977133 4.934855 5.980301 5.197771 13 H 4.814538 5.440967 5.211634 6.484270 5.589495 14 C 3.787697 4.838949 4.715362 5.704722 5.493165 15 H 4.746626 5.749666 5.496693 6.586001 6.469242 16 C 2.850613 3.640662 3.323151 4.488203 4.481421 17 H 3.698365 4.175237 3.598761 5.038098 4.937173 18 C 2.536101 3.348883 3.027143 3.881562 4.604925 19 H 2.921222 3.250912 2.623172 3.691353 4.559759 20 H 3.445679 4.368483 4.066510 4.789888 5.663968 21 C 1.509796 2.627140 2.801953 2.932415 3.961702 22 H 2.125051 3.478574 3.819198 3.736754 4.664713 23 O 2.124226 2.705009 2.606134 3.717233 3.202239 24 H 2.859648 3.766650 4.179831 4.689226 3.752190 25 H 1.075140 2.229120 2.959740 2.895900 2.719681 26 O 3.095011 2.405793 2.569939 3.329018 1.416047 27 C 5.124710 4.692681 4.967821 5.533708 3.394034 28 H 5.774725 5.545438 5.893272 6.395598 4.287753 29 H 5.338754 4.707881 5.086582 5.382271 3.237924 30 H 5.635562 5.083971 5.132910 5.958720 3.876617 31 C 3.842833 2.506305 2.850872 2.622042 1.518078 32 H 4.665098 3.453176 3.813981 3.656737 2.148760 33 H 4.059346 2.764019 3.265637 2.437608 2.159780 34 H 4.192984 2.744899 2.657291 2.878383 2.155278 35 O 5.028440 5.371053 5.560376 6.404774 4.739874 36 H 5.780082 5.941292 6.068321 6.973032 5.149448 37 Cl 2.733672 3.181316 3.261326 2.862105 4.679454 38 H 4.835014 5.788280 5.874378 6.768178 5.897642 39 Br 3.955776 5.351731 5.556373 6.009038 6.095630 40 O 2.079417 2.674160 3.633637 2.446189 3.379861 41 C 2.976862 3.902825 4.859590 3.848369 4.389998 42 H 3.167522 4.363482 5.180029 4.382488 5.069829 43 H 3.948018 4.685467 5.681745 4.438473 5.084018 44 H 3.076165 3.974905 4.961242 4.149901 4.127524 45 H 2.568023 3.045035 3.863971 2.533374 3.991355 6 7 8 9 10 6 H 0.000000 7 C 2.485813 0.000000 8 H 2.072555 1.096166 0.000000 9 C 3.714282 1.538724 2.144607 0.000000 10 H 4.318746 2.156498 3.042083 1.095775 0.000000 11 C 3.848950 2.540689 2.680347 1.521771 2.142891 12 C 5.355013 3.934199 4.118724 2.583107 2.850292 13 H 5.899658 4.189852 4.622122 2.706827 2.560131 14 C 5.719157 4.872307 4.968316 3.753874 3.944735 15 H 6.761892 5.823180 5.996928 4.598166 4.622482 16 C 4.927074 4.394505 4.628780 3.576431 3.594302 17 H 5.547121 4.748719 5.199900 3.822014 3.516787 18 C 5.067348 5.245412 5.344488 4.771991 4.848010 19 H 5.216890 5.465609 5.713247 5.114503 5.006273 20 H 6.067893 6.241932 6.292334 5.649705 5.727062 21 C 4.187513 4.999265 4.823025 4.897386 5.246811 22 H 4.670064 5.465388 5.118788 5.278945 5.772373 23 O 3.613684 2.997665 3.244599 2.429768 2.636596 24 H 3.563506 2.709759 2.386334 2.136079 3.038212 25 H 2.510186 3.242431 2.769647 3.441737 4.149908 26 O 2.061383 1.415792 2.066171 2.388044 2.560752 27 C 3.400407 1.519036 2.143698 2.544472 2.852157 28 H 4.096627 2.170790 2.472041 2.842037 3.303912 29 H 3.150688 2.143377 2.487041 3.479062 3.804110 30 H 4.146120 2.157908 3.055243 2.780163 2.654392 31 C 2.142340 3.506414 3.698486 4.756189 4.908841 32 H 2.480068 3.448745 3.669396 4.853183 5.019941 33 H 2.476724 4.386150 4.372129 5.648613 5.889255 34 H 3.052385 3.968167 4.391075 5.015966 4.934396 35 O 4.680762 2.438286 2.726919 1.413467 2.077638 36 H 5.146688 2.734109 3.204957 1.952460 2.256634 37 Cl 4.982147 6.319231 6.152575 6.457264 6.714994 38 H 5.887396 4.399148 4.422989 3.062399 3.507776 39 Br 6.018542 5.713948 5.423670 4.872778 5.404770 40 O 2.969214 4.873509 4.248483 5.467973 6.142820 41 C 3.737410 5.341375 4.512349 5.802939 6.640577 42 H 4.545590 5.851544 5.085016 6.047998 6.856728 43 H 4.345786 6.171505 5.285108 6.765456 7.623668 44 H 3.326990 4.647628 3.713342 5.129766 6.062026 45 H 3.734620 5.703998 5.154021 6.262123 6.855549 11 12 13 14 15 11 C 0.000000 12 C 1.521644 0.000000 13 H 2.157803 1.091899 0.000000 14 C 2.375964 1.522216 2.136528 0.000000 15 H 3.347969 2.199448 2.427234 1.082892 0.000000 16 C 2.364754 2.348951 2.702783 1.521624 2.174463 17 H 2.924626 2.705417 2.606511 2.097210 2.330924 18 C 3.564788 3.770243 4.214327 2.670923 3.158500 19 H 4.144434 4.460490 4.706939 3.509274 3.893217 20 H 4.333601 4.227079 4.675407 2.856404 3.040673 21 C 3.715209 4.331521 5.020917 3.456600 4.206552 22 H 3.949288 4.396034 5.237733 3.437986 4.169121 23 O 1.438298 2.337217 2.780263 2.350910 3.277553 24 H 1.096762 2.149141 3.039848 2.799387 3.844658 25 H 2.541709 3.713641 4.538299 3.631058 4.681200 26 O 2.984263 4.395627 4.589872 4.982464 5.902897 27 C 3.889655 5.116706 5.186673 6.227287 7.114762 28 H 4.184881 5.264003 5.363406 6.520179 7.391301 29 H 4.676103 6.017449 6.159637 7.013090 7.947894 30 H 4.235724 5.307790 5.153200 6.436558 7.221813 31 C 5.160237 6.601136 6.872553 6.894043 7.820351 32 H 5.529219 6.996714 7.221105 7.492336 8.436457 33 H 5.881573 7.327250 7.696839 7.478558 8.420317 34 H 5.430245 6.762750 6.893618 6.984709 7.818117 35 O 2.323217 2.854697 2.966576 4.295644 5.045381 36 H 3.161686 3.638152 3.522190 5.104811 5.781330 37 Cl 5.424270 6.086096 6.690659 5.126998 5.728108 38 H 2.185664 1.084193 1.766940 2.196398 2.707215 39 Br 3.377248 2.883104 3.825525 1.965057 2.472123 40 O 4.703160 5.822388 6.660262 5.477829 6.440776 41 C 4.934173 5.903776 6.874576 5.607603 6.567724 42 H 4.951445 5.668570 6.682351 5.161682 6.029871 43 H 5.980952 6.971494 7.948077 6.682458 7.628110 44 H 4.400732 5.436346 6.412219 5.410544 6.427791 45 H 5.427771 6.456262 7.270400 5.923066 6.806852 16 17 18 19 20 16 C 0.000000 17 H 1.093167 0.000000 18 C 1.515276 2.127179 0.000000 19 H 2.122755 2.270328 1.088799 0.000000 20 H 2.166038 2.651628 1.087902 1.757033 0.000000 21 C 2.537541 3.415208 1.539088 2.139800 2.157107 22 H 2.982185 3.983463 2.171484 3.020683 2.387498 23 O 1.431725 2.050414 2.353281 2.767339 3.293750 24 H 2.969227 3.764446 3.884615 4.607118 4.593327 25 H 3.089351 4.032046 3.164173 3.758559 3.985190 26 O 4.086794 4.351364 4.647966 4.624843 5.719566 27 C 5.798050 6.010176 6.700905 6.830565 7.709476 28 H 6.331830 6.592530 7.339864 7.589215 8.293856 29 H 6.455780 6.719257 7.176434 7.240933 8.219989 30 H 5.935513 5.947425 6.908254 6.916680 7.918004 31 C 5.756631 6.060089 5.744388 5.470998 6.800617 32 H 6.467885 6.743113 6.632506 6.410653 7.704965 33 H 6.322059 6.718488 6.079159 5.805843 7.079082 34 H 5.715766 5.837894 5.672815 5.209337 6.721918 35 O 4.563287 4.829161 5.861616 6.337058 6.623588 36 H 5.296998 5.423749 6.617881 6.996157 7.411630 37 Cl 4.067015 4.710924 2.698529 2.692192 2.997070 38 H 3.329726 3.749873 4.654359 5.440871 5.002817 39 Br 2.940080 3.837097 3.326221 4.401466 3.215324 40 O 4.796648 5.723351 4.217937 4.622433 4.862045 41 C 5.304952 6.339693 4.891050 5.531516 5.371560 42 H 5.025912 6.099272 4.540293 5.312669 4.821379 43 H 6.375229 7.402415 5.877430 6.464193 6.314617 44 H 5.248037 6.270878 5.146080 5.830240 5.720335 45 H 5.150935 6.040552 4.300613 4.607904 4.826610 21 22 23 24 25 21 C 0.000000 22 H 1.083402 0.000000 23 O 2.640208 3.193368 0.000000 24 H 3.634951 3.635790 2.065572 0.000000 25 H 2.211557 2.382562 2.181493 2.036116 0.000000 26 O 4.411639 5.110813 2.721847 3.313311 3.092287 27 C 6.487126 6.973650 4.439489 4.078157 4.705846 28 H 7.110731 7.467477 5.019891 4.244285 5.187861 29 H 6.788754 7.306138 5.047695 4.738745 4.982926 30 H 6.906708 7.492813 4.675370 4.669283 5.357822 31 C 5.129664 5.920901 4.557560 5.250327 4.172448 32 H 6.042631 6.773019 5.169769 5.599748 4.804468 33 H 5.256705 5.997371 5.203890 5.835162 4.453507 34 H 5.297523 6.213829 4.653763 5.715207 4.702175 35 O 5.968577 6.159179 3.607463 2.604022 4.357580 36 H 6.778687 7.041140 4.324275 3.527601 5.168015 37 Cl 1.797714 2.335631 4.219410 5.351755 3.633556 38 H 5.062251 4.932992 3.278857 2.406522 4.233061 39 Br 3.423681 2.797098 3.494158 3.101847 3.577013 40 O 2.729645 2.761527 4.127779 4.120011 2.163130 41 C 3.442975 3.014892 4.708148 4.098687 2.576777 42 H 3.176982 2.446665 4.710386 4.134240 2.807729 43 H 4.382825 3.947881 5.766466 5.115383 3.614782 44 H 3.847385 3.472798 4.466433 3.456393 2.339031 45 H 2.786275 2.833324 4.676789 4.922849 2.927277 26 27 28 29 30 26 O 0.000000 27 C 2.398079 0.000000 28 H 3.351630 1.089527 0.000000 29 H 2.625416 1.089221 1.760858 0.000000 30 H 2.680158 1.091433 1.776526 1.768420 0.000000 31 C 2.390164 3.945270 4.929530 3.444195 4.250814 32 H 2.634458 3.461333 4.401323 2.735600 3.772339 33 H 3.340347 4.877341 5.794620 4.283586 5.279856 34 H 2.661205 4.380922 5.441493 4.003971 4.427452 35 O 3.641272 2.908330 2.649597 3.925424 3.210158 36 H 3.936450 2.698058 2.296720 3.757567 2.788603 37 Cl 5.458728 7.716890 8.455773 7.832627 8.105841 38 H 5.112373 5.462170 5.395931 6.389177 5.744712 39 Br 5.938307 7.134680 7.307169 7.796775 7.597489 40 O 4.438114 6.141976 6.684154 6.069828 6.877608 41 C 5.261918 6.588888 6.920708 6.585045 7.440510 42 H 5.799782 7.199658 7.501460 7.328457 7.999446 43 H 6.083178 7.307763 7.612008 7.179968 8.207946 44 H 4.821386 5.820418 6.035851 5.856189 6.735283 45 H 5.118212 6.978274 7.577273 6.877055 7.657574 31 32 33 34 35 31 C 0.000000 32 H 1.088671 0.000000 33 H 1.090025 1.769781 0.000000 34 H 1.090887 1.769643 1.770645 0.000000 35 O 5.923722 5.860988 6.793718 6.280904 0.000000 36 H 6.161324 5.958081 7.096807 6.466039 0.956932 37 Cl 5.440411 6.479029 5.267769 5.493226 7.625063 38 H 7.336688 7.648706 8.042771 7.602792 2.828848 39 Br 7.571104 8.198765 7.945011 7.875136 5.208370 40 O 4.340119 5.090653 4.068178 4.993087 6.378772 41 C 5.476604 6.074798 5.256716 6.229752 6.442059 42 H 6.259771 6.923699 6.105853 6.911713 6.644079 43 H 5.980974 6.528597 5.593076 6.796717 7.359150 44 H 5.312956 5.754939 5.246111 6.143680 5.615862 45 H 4.768935 5.616127 4.354055 5.308329 7.238031 36 37 38 39 40 36 H 0.000000 37 Cl 8.383717 0.000000 38 H 3.625888 6.851939 0.000000 39 Br 6.136047 5.010490 2.938030 0.000000 40 O 7.137062 3.063607 6.297114 4.974576 0.000000 41 C 7.263339 4.043236 6.141971 4.661894 1.430662 42 H 7.530342 3.864505 5.861846 3.945197 2.089882 43 H 8.148831 4.673168 7.165105 5.638299 2.066687 44 H 6.416675 4.778786 5.567537 4.560676 2.033897 45 H 8.000548 2.545044 6.984728 5.371318 0.962461 41 42 43 44 45 41 C 0.000000 42 H 1.090297 0.000000 43 H 1.088008 1.782538 0.000000 44 H 1.086784 1.781992 1.773572 0.000000 45 H 1.975641 2.373399 2.325711 2.842664 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014128 1.310935 0.078037 2 6 0 -1.208455 1.931889 -0.543491 3 1 0 -1.155041 1.770742 -1.622739 4 1 0 -1.131792 3.010262 -0.405402 5 6 0 -2.553260 1.432179 -0.012321 6 1 0 -2.508676 1.390371 1.080322 7 6 0 -2.891744 -0.957853 0.360342 8 1 0 -2.526348 -0.664324 1.351253 9 6 0 -1.963996 -2.062953 -0.174176 10 1 0 -2.207893 -2.248431 -1.226238 11 6 0 -0.494599 -1.680821 -0.071065 12 6 0 0.506219 -2.740422 -0.508110 13 1 0 0.132623 -3.273696 -1.384630 14 6 0 1.710650 -1.908453 -0.925620 15 1 0 2.397255 -2.423713 -1.585723 16 6 0 1.028874 -0.734000 -1.612047 17 1 0 0.800365 -1.079835 -2.623578 18 6 0 1.652816 0.643171 -1.712828 19 1 0 1.212193 1.152151 -2.568558 20 1 0 2.726107 0.584704 -1.880638 21 6 0 1.381967 1.501419 -0.464293 22 1 0 2.097113 1.273716 0.317038 23 8 0 -0.211073 -0.554306 -0.919169 24 1 0 -0.286875 -1.393382 0.966777 25 1 0 -0.121067 0.635100 0.907336 26 8 0 -2.813897 0.140182 -0.530009 27 6 0 -4.335793 -1.413859 0.479732 28 1 0 -4.443285 -2.218470 1.206447 29 1 0 -4.952677 -0.579786 0.811662 30 1 0 -4.709143 -1.754414 -0.487665 31 6 0 -3.673846 2.367973 -0.428416 32 1 0 -4.627074 1.992705 -0.059993 33 1 0 -3.512713 3.367113 -0.023561 34 1 0 -3.724964 2.438026 -1.515851 35 8 0 -2.079112 -3.245012 0.592229 36 1 0 -2.894614 -3.691953 0.366576 37 17 0 1.678340 3.218409 -0.906879 38 1 0 0.722795 -3.463735 0.269957 39 35 0 2.797181 -1.415535 0.635769 40 8 0 0.117080 2.646664 1.666302 41 6 0 0.700966 2.107316 2.855829 42 1 0 1.727447 1.783919 2.681188 43 1 0 0.679192 2.857126 3.643910 44 1 0 0.091267 1.257794 3.151937 45 1 0 0.604699 3.429440 1.390948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781117 0.2288608 0.1553832 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.5048366335 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4580542859 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.39D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000036 0.000230 Ang= -0.03 deg. 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= 23135187. Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 2769 1406. Iteration 1 A^-1*A deviation from unit magnitude is 1.21D-14 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2273 1215. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703733 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003696 -0.000003400 -0.000000447 2 6 0.000001056 0.000001003 -0.000000041 3 1 0.000000446 0.000001124 -0.000000719 4 1 -0.000000434 0.000000725 -0.000000036 5 6 -0.000001300 0.000000196 0.000000247 6 1 -0.000000272 -0.000000656 0.000001043 7 6 -0.000003040 -0.000004010 -0.000001744 8 1 0.000000468 -0.000001352 0.000005355 9 6 -0.000002620 0.000001124 0.000003681 10 1 0.000001347 -0.000002924 -0.000005603 11 6 0.000006506 0.000003364 -0.000001666 12 6 0.000001646 0.000000790 -0.000001319 13 1 -0.000000084 0.000000406 -0.000000482 14 6 0.000001522 0.000000073 -0.000002121 15 1 -0.000003666 0.000002370 0.000002063 16 6 -0.000002585 -0.000003030 0.000003164 17 1 -0.000001057 -0.000001753 -0.000001695 18 6 0.000001201 0.000001868 0.000002032 19 1 -0.000003902 0.000002714 -0.000007505 20 1 0.000002482 0.000002681 0.000000155 21 6 -0.000004164 0.000000884 -0.000002324 22 1 0.000005347 0.000000479 0.000010174 23 8 0.000003591 -0.000000332 -0.000000392 24 1 0.000000719 -0.000000046 0.000003030 25 1 -0.000001403 0.000000577 0.000002267 26 8 0.000001301 0.000006011 -0.000004241 27 6 -0.000001193 -0.000010331 -0.000008529 28 1 0.000002954 0.000005576 -0.000006600 29 1 0.000001723 0.000000152 -0.000000179 30 1 0.000000934 0.000004238 0.000010276 31 6 -0.000002403 0.000004770 -0.000002564 32 1 -0.000000370 -0.000001810 0.000000253 33 1 -0.000000930 -0.000004480 0.000001282 34 1 0.000001264 0.000000534 0.000008380 35 8 -0.000014245 -0.000017046 -0.000013556 36 1 0.000018703 0.000007412 0.000008316 37 17 0.000000095 0.000009985 -0.000000173 38 1 0.000000655 -0.000000973 -0.000000877 39 35 0.000000407 -0.000000812 -0.000003079 40 8 -0.000011987 0.000002263 -0.000008738 41 6 -0.000003686 0.000011770 0.000000597 42 1 0.000013571 -0.000002158 -0.000004388 43 1 0.000001596 0.000001014 0.000005747 44 1 -0.000012009 -0.000020582 0.000009959 45 1 0.000005508 0.000001592 0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020582 RMS 0.000005261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 60 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 53 55 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00011 0.00033 0.00068 0.00111 Eigenvalues --- 0.00137 0.00199 0.00212 0.00293 0.00336 Eigenvalues --- 0.00354 0.00414 0.00455 0.00540 0.00595 Eigenvalues --- 0.00782 0.00846 0.00932 0.01079 0.01256 Eigenvalues --- 0.01372 0.01571 0.01763 0.01885 0.02167 Eigenvalues --- 0.02383 0.02565 0.02638 0.02864 0.03160 Eigenvalues --- 0.03212 0.03330 0.04048 0.04121 0.04249 Eigenvalues --- 0.04604 0.04917 0.04973 0.05037 0.05180 Eigenvalues --- 0.05380 0.05575 0.05666 0.05762 0.05926 Eigenvalues --- 0.06143 0.06151 0.06338 0.06430 0.06501 Eigenvalues --- 0.06847 0.07113 0.07404 0.07957 0.08260 Eigenvalues --- 0.09079 0.09297 0.09599 0.09895 0.10094 Eigenvalues --- 0.10528 0.10807 0.11244 0.11334 0.11792 Eigenvalues --- 0.12759 0.13058 0.13429 0.13450 0.14106 Eigenvalues --- 0.14854 0.14956 0.15840 0.16227 0.17505 Eigenvalues --- 0.18170 0.18541 0.19177 0.19287 0.19626 Eigenvalues --- 0.20967 0.23660 0.24148 0.25431 0.27692 Eigenvalues --- 0.29749 0.31015 0.32374 0.34581 0.35911 Eigenvalues --- 0.38182 0.40631 0.44458 0.49088 0.49860 Eigenvalues --- 0.51504 0.53051 0.57167 0.58532 0.61201 Eigenvalues --- 0.63551 0.65956 0.67489 0.68466 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76747 0.78922 Eigenvalues --- 0.80995 0.81012 0.81991 0.83604 0.84036 Eigenvalues --- 0.84206 0.84889 0.85434 0.86250 0.87435 Eigenvalues --- 0.87838 0.89081 0.91098 0.92021 0.93015 Eigenvalues --- 0.95586 0.98911 1.18582 1.20374 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54315 0.45144 -0.26624 -0.21865 -0.21153 Z43 Z45 X4 Z23 Z3 1 -0.19425 -0.16214 -0.14720 -0.13828 0.13142 RFO step: Lambda0=9.213817556D-11 Lambda=-1.09638212D-07. Linear search not attempted -- option 19 set. TrRot= 0.000156 0.000078 -0.000167 0.000003 0.000031 0.000003 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50902 0.00000 0.00000 0.00033 0.00047 -0.50855 Y1 2.47663 0.00000 0.00000 0.00051 0.00058 2.47721 Z1 0.14810 0.00000 0.00000 -0.00037 -0.00052 0.14758 X2 -2.88337 0.00000 0.00000 0.00030 0.00040 -2.88296 Y2 3.24004 0.00000 0.00000 0.00030 0.00036 3.24040 Z2 -1.12859 0.00000 0.00000 -0.00040 -0.00048 -1.12907 X3 -2.64899 0.00000 0.00000 0.00004 0.00008 -2.64891 Y3 2.94548 0.00000 0.00000 -0.00016 -0.00010 2.94538 Z3 -3.15854 0.00000 0.00000 -0.00036 -0.00044 -3.15899 X4 -3.09907 0.00000 0.00000 0.00036 0.00046 -3.09861 Y4 5.27410 0.00000 0.00000 0.00035 0.00041 5.27451 Z4 -0.88797 0.00000 0.00000 -0.00074 -0.00081 -0.88879 X5 -5.26502 0.00000 0.00000 0.00062 0.00075 -5.26427 Y5 1.88090 0.00000 0.00000 0.00028 0.00032 1.88122 Z5 -0.21317 0.00000 0.00000 0.00036 0.00036 -0.21280 X6 -5.25267 0.00000 0.00000 0.00139 0.00160 -5.25108 Y6 1.82940 0.00000 0.00000 0.00012 0.00016 1.82956 Z6 1.85418 0.00000 0.00000 0.00036 0.00036 1.85454 X7 -5.15280 0.00000 0.00000 0.00023 0.00042 -5.15239 Y7 -2.67431 0.00000 0.00000 0.00014 0.00019 -2.67413 Z7 0.52258 0.00000 0.00000 0.00019 0.00019 0.52277 X8 -4.64390 0.00000 0.00000 0.00006 0.00030 -4.64360 Y8 -1.99891 0.00000 0.00000 -0.00002 0.00003 -1.99888 Z8 2.41355 0.00001 0.00000 0.00037 0.00035 2.41390 X9 -3.02935 0.00000 0.00000 0.00028 0.00045 -3.02889 Y9 -4.43791 0.00000 0.00000 0.00002 0.00008 -4.43784 Z9 -0.39162 0.00000 0.00000 0.00047 0.00040 -0.39123 X10 -3.34234 0.00000 0.00000 0.00045 0.00056 -3.34178 Y10 -4.87355 0.00000 0.00000 -0.00031 -0.00025 -4.87380 Z10 -2.39165 -0.00001 0.00000 0.00047 0.00041 -2.39124 X11 -0.42679 0.00001 0.00000 0.00033 0.00050 -0.42629 Y11 -3.25050 0.00000 0.00000 0.00010 0.00018 -3.25032 Z11 -0.09742 0.00000 0.00000 0.00041 0.00025 -0.09716 X12 1.81044 0.00000 0.00000 0.00020 0.00036 1.81080 Y12 -4.90471 0.00000 0.00000 -0.00001 0.00008 -4.90463 Z12 -0.82327 0.00000 0.00000 0.00023 0.00001 -0.82326 X13 1.35478 0.00000 0.00000 -0.00016 -0.00004 1.35473 Y13 -6.02788 0.00000 0.00000 -0.00020 -0.00011 -6.02799 Z13 -2.49313 0.00000 0.00000 0.00046 0.00026 -2.49287 X14 3.81506 0.00000 0.00000 0.00013 0.00026 3.81532 Y14 -2.97106 0.00000 0.00000 -0.00018 -0.00008 -2.97114 Z14 -1.54241 0.00000 0.00000 -0.00040 -0.00068 -1.54309 X15 5.30937 0.00000 0.00000 -0.00026 -0.00016 5.30920 Y15 -3.71575 0.00000 0.00000 -0.00037 -0.00025 -3.71600 Z15 -2.72568 0.00000 0.00000 -0.00072 -0.00105 -2.72673 X16 2.22080 0.00000 0.00000 -0.00006 0.00001 2.22082 Y16 -1.01220 0.00000 0.00000 -0.00020 -0.00011 -1.01231 Z16 -2.91697 0.00000 0.00000 -0.00018 -0.00042 -2.91739 X17 1.98502 0.00000 0.00000 -0.00050 -0.00048 1.98454 Y17 -1.74098 0.00000 0.00000 -0.00037 -0.00028 -1.74126 Z17 -4.83550 0.00000 0.00000 -0.00007 -0.00030 -4.83580 X18 2.94531 0.00000 0.00000 -0.00001 0.00004 2.94535 Y18 1.75242 0.00000 0.00000 -0.00020 -0.00010 1.75232 Z18 -3.09405 0.00000 0.00000 -0.00059 -0.00085 -3.09489 X19 2.02730 0.00000 0.00000 -0.00029 -0.00030 2.02700 Y19 2.54835 0.00000 0.00000 -0.00037 -0.00028 2.54807 Z19 -4.75453 -0.00001 0.00000 -0.00056 -0.00079 -4.75532 X20 4.97385 0.00000 0.00000 -0.00003 0.00000 4.97386 Y20 1.98855 0.00000 0.00000 -0.00022 -0.00011 1.98844 Z20 -3.33013 0.00000 0.00000 -0.00094 -0.00126 -3.33139 X21 2.06862 0.00000 0.00000 0.00040 0.00051 2.06913 Y21 3.27648 0.00000 0.00000 0.00009 0.00019 3.27667 Z21 -0.77720 0.00000 0.00000 -0.00056 -0.00080 -0.77800 X22 3.41240 0.00001 0.00000 0.00051 0.00067 3.41307 Y22 3.09215 0.00000 0.00000 0.00000 0.00010 3.09225 Z22 0.75638 0.00001 0.00000 -0.00059 -0.00087 0.75551 X23 -0.19728 0.00000 0.00000 0.00024 0.00035 -0.19693 Y23 -1.07073 0.00000 0.00000 0.00001 0.00009 -1.07064 Z23 -1.70472 0.00000 0.00000 0.00031 0.00015 -1.70457 X24 -0.21287 0.00000 0.00000 0.00042 0.00066 -0.21221 Y24 -2.63687 0.00000 0.00000 0.00015 0.00023 -2.63664 Z24 1.87065 0.00000 0.00000 0.00041 0.00025 1.87090 X25 -0.55387 0.00000 0.00000 0.00033 0.00053 -0.55334 Y25 1.19282 0.00000 0.00000 0.00077 0.00085 1.19366 Z25 1.72218 0.00000 0.00000 -0.00016 -0.00031 1.72186 X26 -5.29351 0.00000 0.00000 0.00059 0.00071 -5.29280 Y26 -0.61450 0.00001 0.00000 0.00031 0.00035 -0.61415 Z26 -1.17901 0.00000 0.00000 0.00024 0.00024 -1.17877 X27 -7.70150 0.00000 0.00000 0.00012 0.00032 -7.70118 Y27 -3.98865 -0.00001 0.00000 0.00037 0.00040 -3.98825 Z27 0.65213 -0.00001 0.00000 -0.00011 -0.00004 0.65209 X28 -7.69797 0.00000 0.00000 0.00027 0.00053 -7.69744 Y28 -5.51352 0.00001 0.00000 -0.00020 -0.00017 -5.51369 Z28 2.03555 -0.00001 0.00000 -0.00081 -0.00073 2.03482 X29 -9.14364 0.00000 0.00000 0.00040 0.00061 -9.14303 Y29 -2.63143 0.00000 0.00000 0.00031 0.00033 -2.63110 Z29 1.21329 0.00000 0.00000 0.00073 0.00085 1.21415 X30 -8.21185 0.00000 0.00000 -0.00027 -0.00012 -8.21197 Y30 -4.75393 0.00000 0.00000 0.00127 0.00129 -4.75264 Z30 -1.19391 0.00001 0.00000 -0.00027 -0.00018 -1.19409 X31 -7.61951 0.00000 0.00000 0.00020 0.00030 -7.61920 Y31 3.25658 0.00000 0.00000 0.00026 0.00028 3.25686 Z31 -1.10405 0.00000 0.00000 0.00146 0.00153 -1.10252 X32 -9.30026 0.00000 0.00000 0.00052 0.00064 -9.29962 Y32 2.25388 0.00000 0.00000 -0.00038 -0.00036 2.25352 Z32 -0.46993 0.00000 0.00000 0.00129 0.00142 -0.46852 X33 -7.67304 0.00000 0.00000 0.00002 0.00013 -7.67291 Y33 5.17333 0.00000 0.00000 -0.00016 -0.00014 5.17319 Z33 -0.35160 0.00000 0.00000 0.00245 0.00252 -0.34908 X34 -7.65352 0.00000 0.00000 -0.00020 -0.00016 -7.65368 Y34 3.35861 0.00000 0.00000 0.00129 0.00131 3.35992 Z34 -3.16272 0.00001 0.00000 0.00158 0.00165 -3.16107 X35 -2.92135 -0.00001 0.00000 0.00034 0.00058 -2.92077 Y35 -6.66757 -0.00002 0.00000 0.00018 0.00024 -6.66733 Z35 1.07520 -0.00001 0.00000 0.00075 0.00068 1.07588 X36 -4.27706 0.00002 0.00000 0.00134 0.00157 -4.27549 Y36 -7.76569 0.00001 0.00000 -0.00067 -0.00062 -7.76631 Z36 0.59952 0.00001 0.00000 0.00011 0.00007 0.59959 X37 2.10044 0.00000 0.00000 0.00085 0.00091 2.10136 Y37 6.56421 0.00001 0.00000 0.00008 0.00018 6.56439 Z37 -1.63200 0.00000 0.00000 -0.00084 -0.00107 -1.63307 X38 2.38671 0.00000 0.00000 0.00045 0.00067 2.38738 Y38 -6.17293 0.00000 0.00000 0.00013 0.00022 -6.17271 Z38 0.67913 0.00000 0.00000 0.00025 0.00001 0.67914 X39 5.55740 0.00000 0.00000 0.00099 0.00120 5.55860 Y39 -1.68517 0.00000 0.00000 -0.00012 0.00000 -1.68517 Z39 1.47425 0.00000 0.00000 -0.00098 -0.00132 1.47293 X40 -0.81781 -0.00001 0.00000 -0.00024 -0.00002 -0.81783 Y40 5.02331 0.00000 0.00000 0.00120 0.00127 5.02459 Z40 3.12471 -0.00001 0.00000 -0.00093 -0.00107 3.12364 X41 0.35084 0.00000 0.00000 -0.00457 -0.00427 0.34657 Y41 4.22079 0.00001 0.00000 -0.00132 -0.00124 4.21955 Z41 5.42676 0.00000 0.00000 0.00051 0.00034 5.42710 X42 2.37824 0.00001 0.00000 -0.00529 -0.00500 2.37324 Y42 3.94845 0.00000 0.00000 -0.00897 -0.00887 3.93958 Z42 5.18066 0.00000 0.00000 0.00179 0.00155 5.18220 X43 0.00793 0.00000 0.00000 -0.00016 0.00018 0.00811 Y43 5.61840 0.00000 0.00000 0.00115 0.00123 5.61963 Z43 6.89522 0.00001 0.00000 -0.00080 -0.00097 6.89425 X44 -0.53233 -0.00001 0.00000 -0.01150 -0.01117 -0.54350 Y44 2.44531 -0.00002 0.00000 0.00222 0.00230 2.44761 Z44 5.96108 0.00001 0.00000 0.00156 0.00141 5.96249 X45 -0.14184 0.00001 0.00000 0.00379 0.00399 -0.13785 Y45 6.63529 0.00000 0.00000 -0.00022 -0.00014 6.63515 Z45 2.62215 0.00000 0.00000 -0.00011 -0.00027 2.62188 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011169 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-5.749967D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269113 1.310881 0.078094 2 6 0 -1.525599 1.714745 -0.597476 3 1 0 -1.401744 1.558626 -1.671663 4 1 0 -1.639715 2.791150 -0.470325 5 6 0 -2.785733 0.995498 -0.112611 6 1 0 -2.778750 0.968163 0.981380 7 6 0 -2.726525 -1.415088 0.276638 8 1 0 -2.457287 -1.057763 1.277380 9 6 0 -1.602821 -2.348402 -0.207028 10 1 0 -1.768396 -2.579105 -1.265390 11 6 0 -0.225581 -1.719996 -0.051417 12 6 0 0.958234 -2.595416 -0.435651 13 1 0 0.716895 -3.189877 -1.319172 14 6 0 2.018980 -1.572258 -0.816570 15 1 0 2.809509 -1.966425 -1.442923 16 6 0 1.175206 -0.535689 -1.543814 17 1 0 1.050173 -0.921434 -2.558994 18 6 0 1.558613 0.927289 -1.637748 19 1 0 1.072643 1.348381 -2.516408 20 1 0 2.632052 1.052238 -1.762894 21 6 0 1.094937 1.733937 -0.411700 22 1 0 1.806117 1.636346 0.399798 23 8 0 -0.104209 -0.566559 -0.902018 24 1 0 -0.112299 -1.395251 0.990037 25 1 0 -0.292816 0.631659 0.911172 26 8 0 -2.800828 -0.324993 -0.623780 27 6 0 -4.075289 -2.110492 0.345070 28 1 0 -4.073308 -2.917720 1.076779 29 1 0 -4.838281 -1.392320 0.642498 30 1 0 -4.345587 -2.514987 -0.631885 31 6 0 -4.031909 1.723456 -0.583427 32 1 0 -4.921147 1.192513 -0.247930 33 1 0 -4.060327 2.737535 -0.184727 34 1 0 -4.050154 1.777995 -1.672765 35 8 0 -1.545607 -3.528200 0.569329 36 1 0 -2.262491 -4.109753 0.317289 37 17 0 1.111990 3.473725 -0.864184 38 1 0 1.263347 -3.266459 0.359383 39 35 0 2.941483 -0.891755 0.779441 40 8 0 -0.432776 2.658896 1.652958 41 6 0 0.183398 2.232888 2.871897 42 1 0 1.255866 2.084733 2.742304 43 1 0 0.004292 2.973780 3.648282 44 1 0 -0.287607 1.295221 3.155213 45 1 0 -0.072946 3.511171 1.387440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482653 0.000000 3 H 2.099019 1.092517 0.000000 4 H 2.090577 1.089879 1.737515 0.000000 5 C 2.543465 1.529819 2.159441 2.160019 0.000000 6 H 2.689175 2.149548 3.046873 2.593864 1.094355 7 C 3.675487 3.464413 3.793929 4.408123 2.442529 8 H 3.440475 3.474180 4.081240 4.305465 2.501166 9 C 3.905178 4.082594 4.177374 5.146423 3.548219 10 H 4.380044 4.352265 4.173764 5.430315 3.891229 11 C 3.033954 3.712906 3.841603 4.746124 3.732563 12 C 4.126678 4.977259 4.934905 5.980437 5.197722 13 H 4.814705 5.441042 5.211637 6.484353 5.589415 14 C 3.787913 4.839053 4.715397 5.704846 5.493105 15 H 4.746803 5.749692 5.496631 6.586050 6.469115 16 C 2.850695 3.640653 3.323126 4.488208 4.481285 17 H 3.698375 4.175116 3.598603 5.037987 4.936962 18 C 2.536107 3.348823 3.027119 3.881514 4.604784 19 H 2.921156 3.250752 2.623049 3.691195 4.559587 20 H 3.445707 4.368430 4.066480 4.789838 5.663838 21 C 1.509804 2.627183 2.802081 2.932483 3.961610 22 H 2.125089 3.478655 3.819341 3.736903 4.664584 23 O 2.124286 2.705077 2.606216 3.717303 3.202149 24 H 2.859961 3.766920 4.180036 4.689521 3.752168 25 H 1.075138 2.229091 2.959734 2.895871 2.719402 26 O 3.094881 2.405708 2.569730 3.328975 1.416057 27 C 5.124846 4.692734 4.967644 5.533804 3.394054 28 H 5.774975 5.545600 5.893120 6.395866 4.287863 29 H 5.338834 4.707999 5.086572 5.382437 3.238027 30 H 5.635510 5.083714 5.132414 5.958433 3.876376 31 C 3.842716 2.506365 2.851175 2.622090 1.518073 32 H 4.664946 3.453209 3.814086 3.656897 2.148748 33 H 4.059276 2.764291 3.266324 2.437992 2.159741 34 H 4.192848 2.744745 2.657481 2.877944 2.155259 35 O 5.028663 5.371248 5.560444 6.404992 4.739916 36 H 5.780488 5.941766 6.068554 6.973568 5.149970 37 Cl 2.733721 3.181512 3.261669 2.862327 4.679606 38 H 4.835245 5.788453 5.874462 6.768368 5.897636 39 Br 3.956187 5.352062 5.556609 6.009416 6.095776 40 O 2.079454 2.673974 3.633538 2.445920 3.379428 41 C 2.976609 3.902011 4.859140 3.847837 4.387957 42 H 3.165822 4.362060 5.179072 4.382283 5.066705 43 H 3.947940 4.685317 5.681674 4.438360 5.083518 44 H 3.077214 3.973826 4.960788 4.148557 4.124214 45 H 2.567907 3.045856 3.864745 2.534658 3.992240 6 7 8 9 10 6 H 0.000000 7 C 2.485815 0.000000 8 H 2.072518 1.096200 0.000000 9 C 3.714125 1.538739 2.144604 0.000000 10 H 4.318785 2.156571 3.042159 1.095797 0.000000 11 C 3.848576 2.540729 2.680440 1.521807 2.142913 12 C 5.354636 3.934206 4.118815 2.583078 2.850131 13 H 5.899268 4.189704 4.622058 2.706663 2.559805 14 C 5.718792 4.872332 4.968531 3.753849 3.944540 15 H 6.761486 5.823103 5.997070 4.598043 4.622132 16 C 4.926656 4.394416 4.628898 3.576361 3.594143 17 H 5.546663 4.748468 5.199867 3.821826 3.516477 18 C 5.066973 5.245380 5.344703 4.771978 4.847931 19 H 5.216542 5.465487 5.713384 5.114444 5.006165 20 H 6.067528 6.241934 6.292595 5.649710 5.726963 21 C 4.187187 4.999374 4.823368 4.897477 5.246884 22 H 4.669659 5.465461 5.119081 5.278950 5.772350 23 O 3.613271 2.997628 3.244693 2.429776 2.636645 24 H 3.563111 2.709891 2.386510 2.136145 3.038276 25 H 2.509588 3.242645 2.770053 3.441983 4.150153 26 O 2.061378 1.415833 2.066248 2.388114 2.560977 27 C 3.400592 1.519024 2.143682 2.544506 2.852181 28 H 4.096958 2.170703 2.472085 2.841758 3.303489 29 H 3.150935 2.143335 2.486792 3.479078 3.804299 30 H 4.146075 2.157905 3.055237 2.780471 2.654685 31 C 2.142311 3.506309 3.698272 4.756277 4.909236 32 H 2.480201 3.448350 3.668912 4.852941 5.019977 33 H 2.476474 4.385905 4.371702 5.648591 5.889604 34 H 3.052341 3.968369 4.391140 5.016471 4.935251 35 O 4.680567 2.438335 2.726822 1.413481 2.077646 36 H 5.147113 2.734630 3.205365 1.952545 2.256522 37 Cl 4.982149 6.319507 6.153082 6.457493 6.715232 38 H 5.887058 4.399261 4.423140 3.062445 3.507678 39 Br 6.018400 5.714281 5.424225 4.872950 5.404761 40 O 2.968702 4.873694 4.248913 5.468234 6.143069 41 C 3.734689 5.339546 4.510442 5.801601 6.639422 42 H 4.541554 5.847025 5.080235 6.043454 6.852676 43 H 4.345134 6.171508 5.285252 6.765489 7.623721 44 H 3.322395 4.645459 3.710836 5.129370 6.061755 45 H 3.735392 5.704682 5.154838 6.262383 6.855912 11 12 13 14 15 11 C 0.000000 12 C 1.521649 0.000000 13 H 2.157780 1.091897 0.000000 14 C 2.375993 1.522213 2.136522 0.000000 15 H 3.347953 2.199419 2.427176 1.082876 0.000000 16 C 2.364749 2.348952 2.702819 1.521615 2.174426 17 H 2.924584 2.705412 2.606543 2.097188 2.330855 18 C 3.564816 3.770271 4.214385 2.670956 3.158525 19 H 4.144454 4.460512 4.706986 3.509292 3.893200 20 H 4.333648 4.227129 4.675496 2.856461 3.040756 21 C 3.715269 4.331577 5.020993 3.456690 4.206644 22 H 3.949231 4.395986 5.237719 3.438024 4.169218 23 O 1.438287 2.337209 2.780292 2.350886 3.277492 24 H 1.096776 2.149191 3.039850 2.799556 3.844801 25 H 2.541924 3.713902 4.538511 3.631356 4.681476 26 O 2.984213 4.395539 4.589717 4.982307 5.902641 27 C 3.889722 5.116740 5.186501 6.227296 7.114641 28 H 4.184778 5.263815 5.362900 6.520047 7.391010 29 H 4.676097 6.017428 6.159491 7.013080 7.947784 30 H 4.235965 5.308060 5.153306 6.436657 7.221780 31 C 5.160283 6.601214 6.872649 6.894153 7.820419 32 H 5.528983 6.996482 7.220832 7.492174 8.436227 33 H 5.881549 7.327297 7.696949 7.478737 8.420507 34 H 5.430660 6.763219 6.894167 6.985103 7.818471 35 O 2.323230 2.854697 2.966447 4.295661 5.045328 36 H 3.161627 3.637748 3.521494 5.104460 5.780778 37 Cl 5.424428 6.086194 6.690793 5.127070 5.728153 38 H 2.185684 1.084192 1.766924 2.196398 2.707215 39 Br 3.377367 2.883086 3.825485 1.965032 2.472091 40 O 4.703458 5.822799 6.660589 5.478353 6.441311 41 C 4.933388 5.903623 6.874304 5.608323 6.568741 42 H 4.947275 5.664961 6.678892 5.159605 6.028417 43 H 5.980982 6.971690 7.948212 6.682839 7.628580 44 H 4.402028 5.439070 6.414456 5.414595 6.432209 45 H 5.427588 6.455804 7.270051 5.922421 6.806142 16 17 18 19 20 16 C 0.000000 17 H 1.093171 0.000000 18 C 1.515298 2.127201 0.000000 19 H 2.122776 2.270326 1.088820 0.000000 20 H 2.166082 2.651698 1.087909 1.757055 0.000000 21 C 2.537583 3.415241 1.539113 2.139848 2.157119 22 H 2.982183 3.983484 2.171547 3.020789 2.387591 23 O 1.431698 2.050391 2.353266 2.767351 3.293743 24 H 2.969329 3.764500 3.884764 4.607250 4.593506 25 H 3.089457 4.032092 3.164202 3.758519 3.985269 26 O 4.086527 4.350977 4.647695 4.624499 5.719312 27 C 5.797895 6.009809 6.700786 6.830304 7.709397 28 H 6.331546 6.591969 7.339706 7.588901 8.293743 29 H 6.455680 6.719016 7.176375 7.240798 8.219955 30 H 5.935351 5.947048 6.908010 6.916231 7.917811 31 C 5.756746 6.060187 5.744512 5.471156 6.800740 32 H 6.467729 6.742881 6.632437 6.410601 7.704908 33 H 6.322335 6.718809 6.079535 5.806364 7.079462 34 H 5.716131 5.838292 5.673024 5.209545 6.722108 35 O 4.563258 4.829048 5.861634 6.337037 6.623633 36 H 5.296735 5.423295 6.617765 6.996012 7.411469 37 Cl 4.067099 4.711011 2.698556 2.692300 2.996977 38 H 3.329720 3.749868 4.654379 5.440890 5.002855 39 Br 2.940074 3.837067 3.326268 4.401522 3.215327 40 O 4.796908 5.723499 4.218156 4.622483 4.862363 41 C 5.305394 6.340002 4.892106 5.532354 5.373187 42 H 5.024334 6.097796 4.540506 5.313176 4.822526 43 H 6.375364 7.402488 5.877597 6.464263 6.314925 44 H 5.250991 6.273386 5.149405 5.832700 5.724616 45 H 5.150458 6.040176 4.300023 4.607610 4.825762 21 22 23 24 25 21 C 0.000000 22 H 1.083434 0.000000 23 O 2.640198 3.193253 0.000000 24 H 3.635121 3.635834 2.065591 0.000000 25 H 2.211530 2.382524 2.181503 2.036460 0.000000 26 O 4.411480 5.110627 2.721676 3.313313 3.092149 27 C 6.487186 6.973718 4.439418 4.078338 4.706057 28 H 7.110854 7.467628 5.019695 4.244412 5.188221 29 H 6.788807 7.306145 5.047658 4.738744 4.982964 30 H 6.906601 7.492757 4.675321 4.669600 5.357925 31 C 5.129733 5.920885 4.557685 5.250282 4.172130 32 H 6.042618 6.772933 5.169628 5.599473 4.804115 33 H 5.256945 5.997454 5.204076 5.834973 4.453071 34 H 5.297565 6.213815 4.654188 5.715480 4.701958 35 O 5.968667 6.159167 3.607466 2.604005 4.357841 36 H 6.778825 7.041168 4.324248 3.527668 5.168492 37 Cl 1.797747 2.335685 4.219534 5.352004 3.633553 38 H 5.062301 4.932924 3.278842 2.406563 4.233372 39 Br 3.423859 2.797227 3.494181 3.102168 3.577546 40 O 2.729884 2.762003 4.127883 4.120471 2.163221 41 C 3.444105 3.016679 4.707659 4.097832 2.575880 42 H 3.177530 2.447685 4.707467 4.129480 2.804084 43 H 4.382941 3.948158 5.766368 5.115495 3.614634 44 H 3.850554 3.477406 4.467771 3.457942 2.340099 45 H 2.785573 2.832187 4.676589 4.922647 2.926904 26 27 28 29 30 26 O 0.000000 27 C 2.398110 0.000000 28 H 3.351618 1.089503 0.000000 29 H 2.625617 1.089216 1.760859 0.000000 30 H 2.680004 1.091383 1.776474 1.768384 0.000000 31 C 2.390258 3.945016 4.929352 3.444008 4.250311 32 H 2.634357 3.460776 4.400874 2.735158 3.771504 33 H 3.340386 4.876912 5.794261 4.283132 5.279233 34 H 2.661530 4.380939 5.441532 4.004059 4.427235 35 O 3.641377 2.908518 2.649427 3.925435 3.210826 36 H 3.936983 2.698898 2.297135 3.758310 2.789893 37 Cl 5.458772 7.717101 8.456076 7.832893 8.105786 38 H 5.112372 5.462371 5.395939 6.389242 5.745212 39 Br 5.938383 7.135061 7.307547 7.797054 7.597902 40 O 4.437882 6.142112 6.684617 6.069749 6.877475 41 C 5.260049 6.586822 6.918870 6.582523 7.438448 42 H 5.796039 7.194989 7.496573 7.323777 7.994927 43 H 6.082854 7.307805 7.612439 7.179699 8.207791 44 H 4.818938 5.817415 6.033266 5.851944 6.732533 45 H 5.118838 6.979139 7.578262 6.878051 7.658180 31 32 33 34 35 31 C 0.000000 32 H 1.088670 0.000000 33 H 1.090011 1.769773 0.000000 34 H 1.090855 1.769625 1.770614 0.000000 35 O 5.923718 5.860658 6.793515 6.281358 0.000000 36 H 6.161856 5.958351 7.097153 6.466965 0.956896 37 Cl 5.440769 6.479385 5.268444 5.493363 7.625270 38 H 7.336749 7.648478 8.042729 7.603252 2.828923 39 Br 7.571324 8.198818 7.945232 7.875524 5.208548 40 O 4.339380 5.090100 4.067234 4.992178 6.379092 41 C 5.474267 6.072238 5.254219 6.227668 6.440607 42 H 6.257122 6.920480 6.103734 6.909470 6.638908 43 H 5.980099 6.527888 5.591860 6.795732 7.359204 44 H 5.308541 5.749923 5.241076 6.139968 5.615581 45 H 4.770077 5.617442 4.355391 5.309137 7.238148 36 37 38 39 40 36 H 0.000000 37 Cl 8.384041 0.000000 38 H 3.625528 6.852015 0.000000 39 Br 6.135996 5.010586 2.937994 0.000000 40 O 7.137681 3.063699 6.297619 4.975518 0.000000 41 C 7.262059 4.044782 6.141810 4.663561 1.430722 42 H 7.525371 3.867397 5.857784 3.943808 2.089941 43 H 8.149249 4.673253 7.165379 5.639122 2.066760 44 H 6.416208 4.781245 5.570552 4.566637 2.034073 45 H 8.001114 2.544659 6.984186 5.370494 0.962471 41 42 43 44 45 41 C 0.000000 42 H 1.090381 0.000000 43 H 1.088014 1.782593 0.000000 44 H 1.086891 1.782170 1.773663 0.000000 45 H 1.975685 2.374052 2.325115 2.842804 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014608 1.311163 0.077944 2 6 0 -1.209081 1.931507 -0.543882 3 1 0 -1.155511 1.770179 -1.623093 4 1 0 -1.132887 3.009933 -0.405942 5 6 0 -2.553625 1.431166 -0.012649 6 1 0 -2.508897 1.389211 1.079987 7 6 0 -2.891391 -0.959050 0.359817 8 1 0 -2.526463 -0.665447 1.350917 9 6 0 -1.963014 -2.063816 -0.174343 10 1 0 -2.206518 -2.249570 -1.226470 11 6 0 -0.493776 -1.681013 -0.070902 12 6 0 0.507525 -2.740224 -0.507806 13 1 0 0.134171 -3.273714 -1.384295 14 6 0 1.711634 -1.907809 -0.925343 15 1 0 2.398395 -2.422826 -1.585448 16 6 0 1.029425 -0.733638 -1.611803 17 1 0 0.801069 -1.079606 -2.623327 18 6 0 1.652818 0.643804 -1.712631 19 1 0 1.212024 1.152541 -2.568443 20 1 0 2.726153 0.585795 -1.880363 21 6 0 1.381535 1.502035 -0.464146 22 1 0 2.096636 1.274568 0.317339 23 8 0 -0.210583 -0.554404 -0.918973 24 1 0 -0.286375 -1.393483 0.966994 25 1 0 -0.121429 0.635409 0.907322 26 8 0 -2.813596 0.139083 -0.530484 27 6 0 -4.335314 -1.415547 0.478689 28 1 0 -4.442622 -2.220518 1.204997 29 1 0 -4.952478 -0.581806 0.810921 30 1 0 -4.708407 -1.755747 -0.488876 31 6 0 -3.674706 2.366503 -0.428418 32 1 0 -4.627758 1.990463 -0.060331 33 1 0 -3.514214 3.365498 -0.022985 34 1 0 -3.725701 2.437121 -1.515790 35 8 0 -2.077758 -3.245858 0.592168 36 1 0 -2.892580 -3.693672 0.365943 37 17 0 1.677506 3.219114 -0.906792 38 1 0 0.724364 -3.463406 0.270307 39 35 0 2.798012 -1.414487 0.635991 40 8 0 0.115394 2.647344 1.665977 41 6 0 0.696769 2.107297 2.856489 42 1 0 1.722389 1.780414 2.682761 43 1 0 0.676975 2.857987 3.643793 44 1 0 0.084094 1.259975 3.153149 45 1 0 0.604734 3.429226 1.391099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781009 0.2288504 0.1553762 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4651328451 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4183505445 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000099 -0.000215 Ang= -0.03 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1205. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1542 638. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1205. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2422 1020. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703746 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002805 0.000003669 0.000002516 2 6 -0.000003332 -0.000001303 0.000001128 3 1 -0.000001474 -0.000000658 0.000000225 4 1 -0.000000493 -0.000001126 0.000000789 5 6 0.000000799 -0.000006087 0.000002468 6 1 -0.000000344 -0.000000188 -0.000000883 7 6 0.000003357 0.000009170 0.000002143 8 1 -0.000002733 -0.000001697 -0.000015939 9 6 0.000006041 -0.000002755 -0.000009647 10 1 0.000000507 0.000004377 0.000008981 11 6 -0.000007056 -0.000002878 0.000000057 12 6 -0.000000334 0.000000887 -0.000002044 13 1 0.000000791 -0.000000745 -0.000002426 14 6 -0.000001516 0.000001048 0.000001669 15 1 0.000005433 -0.000002119 -0.000003280 16 6 0.000000432 0.000005409 -0.000002957 17 1 0.000000687 0.000001512 -0.000001910 18 6 -0.000001485 0.000003436 -0.000000204 19 1 0.000002279 0.000000430 0.000005434 20 1 -0.000001916 -0.000000069 0.000000719 21 6 0.000003907 0.000001444 0.000002911 22 1 -0.000005432 -0.000001231 -0.000005486 23 8 -0.000003299 0.000002025 0.000000035 24 1 -0.000001140 -0.000000559 -0.000006297 25 1 0.000002013 -0.000002896 0.000000227 26 8 -0.000002474 -0.000011605 0.000013850 27 6 0.000009275 0.000010122 0.000010852 28 1 -0.000002354 -0.000005639 0.000003934 29 1 -0.000004134 -0.000000386 0.000001039 30 1 -0.000000185 -0.000007521 -0.000017154 31 6 0.000000831 -0.000007897 0.000007980 32 1 -0.000001395 -0.000000109 0.000001451 33 1 -0.000000227 0.000004947 0.000002696 34 1 -0.000002060 0.000000657 -0.000012865 35 8 0.000011861 0.000012092 0.000003500 36 1 -0.000011160 -0.000002613 -0.000007921 37 17 -0.000002796 -0.000002312 0.000005827 38 1 0.000000713 0.000000230 0.000000604 39 35 0.000001686 0.000005550 0.000001630 40 8 0.000021394 -0.000008911 0.000016186 41 6 0.000010813 -0.000031471 -0.000000737 42 1 -0.000038203 0.000003217 0.000006219 43 1 0.000000963 -0.000002742 -0.000001095 44 1 0.000015882 0.000039426 -0.000018739 45 1 -0.000006925 -0.000004134 0.000004515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039426 RMS 0.000008031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 61 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05300 0.00008 0.00029 0.00070 0.00096 Eigenvalues --- 0.00127 0.00194 0.00214 0.00294 0.00337 Eigenvalues --- 0.00349 0.00416 0.00454 0.00546 0.00596 Eigenvalues --- 0.00781 0.00847 0.00932 0.01074 0.01253 Eigenvalues --- 0.01370 0.01572 0.01765 0.01885 0.02168 Eigenvalues --- 0.02390 0.02579 0.02638 0.02865 0.03160 Eigenvalues --- 0.03214 0.03331 0.04049 0.04122 0.04251 Eigenvalues --- 0.04604 0.04917 0.04974 0.05038 0.05184 Eigenvalues --- 0.05380 0.05575 0.05666 0.05762 0.05926 Eigenvalues --- 0.06143 0.06151 0.06338 0.06430 0.06501 Eigenvalues --- 0.06848 0.07112 0.07404 0.07957 0.08259 Eigenvalues --- 0.09079 0.09297 0.09599 0.09896 0.10093 Eigenvalues --- 0.10528 0.10807 0.11244 0.11334 0.11792 Eigenvalues --- 0.12759 0.13058 0.13428 0.13450 0.14106 Eigenvalues --- 0.14855 0.14958 0.15840 0.16227 0.17505 Eigenvalues --- 0.18170 0.18541 0.19177 0.19289 0.19626 Eigenvalues --- 0.20968 0.23659 0.24148 0.25433 0.27694 Eigenvalues --- 0.29749 0.31017 0.32375 0.34583 0.35923 Eigenvalues --- 0.38183 0.40631 0.44460 0.49089 0.49861 Eigenvalues --- 0.51504 0.53052 0.57167 0.58532 0.61203 Eigenvalues --- 0.63553 0.65956 0.67488 0.68465 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76748 0.78923 Eigenvalues --- 0.80995 0.81013 0.81991 0.83604 0.84036 Eigenvalues --- 0.84207 0.84889 0.85434 0.86251 0.87437 Eigenvalues --- 0.87840 0.89081 0.91098 0.92021 0.93015 Eigenvalues --- 0.95587 0.98911 1.18582 1.20374 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54328 0.45132 -0.26633 -0.21850 -0.21157 Z43 Z45 X4 Z23 Z3 1 -0.19417 -0.16222 -0.14712 -0.13819 0.13133 RFO step: Lambda0=2.131183251D-10 Lambda=-6.64374132D-08. Linear search not attempted -- option 19 set. TrRot= 0.000074 0.000042 -0.000146 0.000004 0.000026 0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50855 0.00000 0.00000 0.00042 0.00048 -0.50807 Y1 2.47721 0.00000 0.00000 -0.00017 -0.00013 2.47707 Z1 0.14758 0.00000 0.00000 -0.00053 -0.00067 0.14691 X2 -2.88296 0.00000 0.00000 0.00028 0.00030 -2.88267 Y2 3.24040 0.00000 0.00000 -0.00012 -0.00010 3.24030 Z2 -1.12907 0.00000 0.00000 -0.00026 -0.00033 -1.12940 X3 -2.64891 0.00000 0.00000 -0.00002 -0.00005 -2.64896 Y3 2.94538 0.00000 0.00000 -0.00038 -0.00036 2.94501 Z3 -3.15899 0.00000 0.00000 -0.00025 -0.00033 -3.15932 X4 -3.09861 0.00000 0.00000 0.00053 0.00054 -3.09807 Y4 5.27451 0.00000 0.00000 -0.00009 -0.00007 5.27444 Z4 -0.88879 0.00000 0.00000 -0.00040 -0.00046 -0.88925 X5 -5.26427 0.00000 0.00000 0.00024 0.00029 -5.26398 Y5 1.88122 -0.00001 0.00000 0.00022 0.00022 1.88144 Z5 -0.21280 0.00000 0.00000 0.00012 0.00011 -0.21269 X6 -5.25108 0.00000 0.00000 0.00034 0.00045 -5.25063 Y6 1.82956 0.00000 0.00000 0.00057 0.00057 1.83013 Z6 1.85454 0.00000 0.00000 0.00012 0.00011 1.85465 X7 -5.15239 0.00000 0.00000 0.00045 0.00056 -5.15183 Y7 -2.67413 0.00001 0.00000 0.00042 0.00042 -2.67371 Z7 0.52277 0.00000 0.00000 0.00068 0.00067 0.52344 X8 -4.64360 0.00000 0.00000 0.00101 0.00116 -4.64243 Y8 -1.99888 0.00000 0.00000 0.00071 0.00071 -1.99817 Z8 2.41390 -0.00002 0.00000 0.00033 0.00030 2.41420 X9 -3.02889 0.00001 0.00000 0.00015 0.00025 -3.02865 Y9 -4.43784 0.00000 0.00000 0.00036 0.00038 -4.43746 Z9 -0.39123 -0.00001 0.00000 0.00014 0.00007 -0.39115 X10 -3.34178 0.00000 0.00000 -0.00044 -0.00039 -3.34217 Y10 -4.87380 0.00000 0.00000 0.00048 0.00050 -4.87330 Z10 -2.39124 0.00001 0.00000 0.00025 0.00019 -2.39105 X11 -0.42629 -0.00001 0.00000 0.00023 0.00032 -0.42597 Y11 -3.25032 0.00000 0.00000 0.00019 0.00022 -3.25010 Z11 -0.09716 0.00000 0.00000 -0.00047 -0.00061 -0.09777 X12 1.81080 0.00000 0.00000 0.00015 0.00024 1.81104 Y12 -4.90463 0.00000 0.00000 0.00007 0.00013 -4.90450 Z12 -0.82326 0.00000 0.00000 -0.00041 -0.00060 -0.82386 X13 1.35473 0.00000 0.00000 0.00021 0.00026 1.35499 Y13 -6.02799 0.00000 0.00000 0.00001 0.00007 -6.02793 Z13 -2.49287 0.00000 0.00000 -0.00040 -0.00058 -2.49345 X14 3.81532 0.00000 0.00000 0.00022 0.00027 3.81559 Y14 -2.97114 0.00000 0.00000 0.00003 0.00010 -2.97104 Z14 -1.54309 0.00000 0.00000 -0.00039 -0.00064 -1.54373 X15 5.30920 0.00001 0.00000 0.00035 0.00039 5.30959 Y15 -3.71600 0.00000 0.00000 -0.00005 0.00003 -3.71597 Z15 -2.72673 0.00000 0.00000 -0.00024 -0.00052 -2.72725 X16 2.22082 0.00000 0.00000 0.00029 0.00030 2.22112 Y16 -1.01231 0.00001 0.00000 -0.00001 0.00005 -1.01225 Z16 -2.91739 0.00000 0.00000 -0.00060 -0.00080 -2.91819 X17 1.98454 0.00000 0.00000 0.00047 0.00043 1.98497 Y17 -1.74126 0.00000 0.00000 -0.00001 0.00005 -1.74121 Z17 -4.83580 0.00000 0.00000 -0.00062 -0.00082 -4.83662 X18 2.94535 0.00000 0.00000 0.00036 0.00034 2.94569 Y18 1.75232 0.00000 0.00000 -0.00004 0.00003 1.75235 Z18 -3.09489 0.00000 0.00000 -0.00053 -0.00075 -3.09564 X19 2.02700 0.00000 0.00000 0.00047 0.00040 2.02740 Y19 2.54807 0.00000 0.00000 0.00004 0.00010 2.54817 Z19 -4.75532 0.00001 0.00000 -0.00051 -0.00071 -4.75603 X20 4.97386 0.00000 0.00000 0.00037 0.00034 4.97420 Y20 1.98844 0.00000 0.00000 -0.00015 -0.00007 1.98837 Z20 -3.33139 0.00000 0.00000 -0.00045 -0.00073 -3.33211 X21 2.06913 0.00000 0.00000 0.00034 0.00037 2.06950 Y21 3.27667 0.00000 0.00000 -0.00006 0.00000 3.27667 Z21 -0.77800 0.00000 0.00000 -0.00056 -0.00076 -0.77876 X22 3.41307 -0.00001 0.00000 0.00029 0.00036 3.41342 Y22 3.09225 0.00000 0.00000 -0.00006 0.00000 3.09225 Z22 0.75551 -0.00001 0.00000 -0.00056 -0.00079 0.75472 X23 -0.19693 0.00000 0.00000 0.00014 0.00017 -0.19675 Y23 -1.07064 0.00000 0.00000 -0.00001 0.00003 -1.07061 Z23 -1.70457 0.00000 0.00000 -0.00079 -0.00093 -1.70549 X24 -0.21221 0.00000 0.00000 0.00051 0.00065 -0.21156 Y24 -2.63664 0.00000 0.00000 0.00045 0.00049 -2.63615 Z24 1.87090 -0.00001 0.00000 -0.00062 -0.00076 1.87014 X25 -0.55334 0.00000 0.00000 0.00069 0.00080 -0.55254 Y25 1.19366 0.00000 0.00000 -0.00028 -0.00024 1.19342 Z25 1.72186 0.00000 0.00000 -0.00062 -0.00075 1.72112 X26 -5.29280 0.00000 0.00000 -0.00017 -0.00013 -5.29292 Y26 -0.61415 -0.00001 0.00000 0.00010 0.00010 -0.61405 Z26 -1.17877 0.00001 0.00000 0.00051 0.00050 -1.17827 X27 -7.70118 0.00001 0.00000 0.00051 0.00063 -7.70055 Y27 -3.98825 0.00001 0.00000 0.00031 0.00030 -3.98796 Z27 0.65209 0.00001 0.00000 0.00156 0.00162 0.65371 X28 -7.69744 0.00000 0.00000 0.00053 0.00070 -7.69674 Y28 -5.51369 -0.00001 0.00000 0.00093 0.00092 -5.51277 Z28 2.03482 0.00000 0.00000 0.00233 0.00238 2.03720 X29 -9.14303 0.00000 0.00000 0.00037 0.00050 -9.14253 Y29 -2.63110 0.00000 0.00000 0.00045 0.00042 -2.63068 Z29 1.21415 0.00000 0.00000 0.00094 0.00104 1.21518 X30 -8.21197 0.00000 0.00000 0.00054 0.00062 -8.21135 Y30 -4.75264 -0.00001 0.00000 -0.00062 -0.00064 -4.75328 Z30 -1.19409 -0.00002 0.00000 0.00180 0.00187 -1.19222 X31 -7.61920 0.00000 0.00000 0.00033 0.00035 -7.61886 Y31 3.25686 -0.00001 0.00000 0.00029 0.00028 3.25714 Z31 -1.10252 0.00001 0.00000 0.00001 0.00006 -1.10245 X32 -9.29962 0.00000 0.00000 0.00025 0.00030 -9.29932 Y32 2.25352 0.00000 0.00000 0.00085 0.00083 2.25435 Z32 -0.46852 0.00000 0.00000 0.00070 0.00079 -0.46773 X33 -7.67291 0.00000 0.00000 0.00080 0.00082 -7.67208 Y33 5.17319 0.00000 0.00000 0.00062 0.00061 5.17380 Z33 -0.34908 0.00000 0.00000 -0.00071 -0.00066 -0.34974 X34 -7.65368 0.00000 0.00000 -0.00002 -0.00006 -7.65374 Y34 3.35992 0.00000 0.00000 -0.00050 -0.00052 3.35941 Z34 -3.16107 -0.00001 0.00000 -0.00008 -0.00002 -3.16109 X35 -2.92077 0.00001 0.00000 0.00028 0.00043 -2.92035 Y35 -6.66733 0.00001 0.00000 0.00038 0.00040 -6.66694 Z35 1.07588 0.00000 0.00000 0.00011 0.00004 1.07591 X36 -4.27549 -0.00001 0.00000 -0.00094 -0.00080 -4.27629 Y36 -7.76631 0.00000 0.00000 0.00127 0.00128 -7.76502 Z36 0.59959 -0.00001 0.00000 0.00119 0.00115 0.60074 X37 2.10136 0.00000 0.00000 0.00021 0.00019 2.10155 Y37 6.56439 0.00000 0.00000 -0.00009 -0.00003 6.56436 Z37 -1.63307 0.00001 0.00000 -0.00050 -0.00070 -1.63377 X38 2.38738 0.00000 0.00000 0.00009 0.00023 2.38761 Y38 -6.17271 0.00000 0.00000 0.00015 0.00021 -6.17251 Z38 0.67914 0.00000 0.00000 -0.00032 -0.00052 0.67861 X39 5.55860 0.00000 0.00000 0.00005 0.00017 5.55877 Y39 -1.68517 0.00001 0.00000 0.00027 0.00035 -1.68482 Z39 1.47293 0.00000 0.00000 -0.00031 -0.00061 1.47233 X40 -0.81783 0.00002 0.00000 0.00062 0.00073 -0.81710 Y40 5.02459 -0.00001 0.00000 -0.00021 -0.00017 5.02442 Z40 3.12364 0.00002 0.00000 -0.00047 -0.00060 3.12304 X41 0.34657 0.00001 0.00000 -0.00336 -0.00318 0.34340 Y41 4.21955 -0.00003 0.00000 -0.00160 -0.00156 4.21799 Z41 5.42710 0.00000 0.00000 0.00093 0.00077 5.42787 X42 2.37324 -0.00004 0.00000 -0.00359 -0.00341 2.36983 Y42 3.93958 0.00000 0.00000 -0.00453 -0.00448 3.93510 Z42 5.18220 0.00001 0.00000 0.00349 0.00328 5.18549 X43 0.00811 0.00000 0.00000 -0.00323 -0.00302 0.00509 Y43 5.61963 0.00000 0.00000 -0.00104 -0.00099 5.61864 Z43 6.89425 0.00000 0.00000 0.00042 0.00027 6.89453 X44 -0.54350 0.00002 0.00000 -0.00656 -0.00635 -0.54985 Y44 2.44761 0.00004 0.00000 -0.00013 -0.00009 2.44752 Z44 5.96249 -0.00002 0.00000 -0.00021 -0.00034 5.96215 X45 -0.13785 -0.00001 0.00000 0.00195 0.00205 -0.13580 Y45 6.63515 0.00000 0.00000 -0.00039 -0.00035 6.63481 Z45 2.62188 0.00000 0.00000 0.00087 0.00073 2.62261 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006350 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-3.121439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268861 1.310810 0.077741 2 6 0 -1.525442 1.714691 -0.597651 3 1 0 -1.401771 1.558435 -1.671839 4 1 0 -1.639427 2.791114 -0.470571 5 6 0 -2.785578 0.995617 -0.112551 6 1 0 -2.778512 0.968465 0.981439 7 6 0 -2.726231 -1.414867 0.276993 8 1 0 -2.456671 -1.057385 1.277541 9 6 0 -1.602691 -2.348202 -0.206988 10 1 0 -1.768601 -2.578841 -1.265290 11 6 0 -0.225412 -1.719877 -0.051738 12 6 0 0.958363 -2.595348 -0.435970 13 1 0 0.717032 -3.189842 -1.319477 14 6 0 2.019124 -1.572204 -0.816908 15 1 0 2.809713 -1.966406 -1.443199 16 6 0 1.175364 -0.535661 -1.544238 17 1 0 1.050400 -0.921408 -2.559427 18 6 0 1.558794 0.927303 -1.638143 19 1 0 1.072854 1.348434 -2.516781 20 1 0 2.632235 1.052202 -1.763279 21 6 0 1.095135 1.733938 -0.412100 22 1 0 1.806305 1.636348 0.399380 23 8 0 -0.104117 -0.566545 -0.902509 24 1 0 -0.111954 -1.394989 0.989637 25 1 0 -0.292393 0.631530 0.910775 26 8 0 -2.800895 -0.324941 -0.623514 27 6 0 -4.074954 -2.110336 0.345926 28 1 0 -4.072939 -2.917233 1.078039 29 1 0 -4.838017 -1.392097 0.643046 30 1 0 -4.345261 -2.515326 -0.630897 31 6 0 -4.031725 1.723603 -0.583393 32 1 0 -4.920990 1.192950 -0.247510 33 1 0 -4.059891 2.737855 -0.185074 34 1 0 -4.050185 1.777723 -1.672777 35 8 0 -1.545381 -3.527991 0.569348 36 1 0 -2.262913 -4.109074 0.317900 37 17 0 1.112090 3.473710 -0.864555 38 1 0 1.263468 -3.266349 0.359106 39 35 0 2.941573 -0.891569 0.779121 40 8 0 -0.432388 2.658806 1.652642 41 6 0 0.181718 2.232064 2.872306 42 1 0 1.254061 2.082365 2.744041 43 1 0 0.002692 2.973254 3.648426 44 1 0 -0.290967 1.295171 3.155032 45 1 0 -0.071864 3.510989 1.387828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482656 0.000000 3 H 2.099007 1.092515 0.000000 4 H 2.090549 1.089875 1.737533 0.000000 5 C 2.543506 1.529815 2.159414 2.160012 0.000000 6 H 2.689278 2.149550 3.046861 2.593819 1.094349 7 C 3.675280 3.464250 3.793766 4.407977 2.442478 8 H 3.440113 3.473894 4.080952 4.305198 2.501070 9 C 3.904938 4.082362 4.177076 5.146201 3.548135 10 H 4.379765 4.351929 4.173356 5.429980 3.890990 11 C 3.033763 3.712729 3.841337 4.745935 3.732567 12 C 4.126506 4.977134 4.934725 5.980274 5.197761 13 H 4.814569 5.440971 5.211489 6.484240 5.589545 14 C 3.787750 4.838977 4.715329 5.704690 5.493177 15 H 4.746686 5.749695 5.496669 6.585958 6.469273 16 C 2.850625 3.640668 3.323122 4.488122 4.481474 17 H 3.698365 4.175230 3.598691 5.037986 4.937299 18 C 2.536072 3.348897 3.027277 3.881447 4.604961 19 H 2.921158 3.250899 2.623318 3.691174 4.559858 20 H 3.445663 4.368507 4.066673 4.789781 5.663992 21 C 1.509790 2.627208 2.802192 2.932382 3.961664 22 H 2.125028 3.478613 3.819394 3.736759 4.664548 23 O 2.124263 2.705021 2.606014 3.717205 3.202283 24 H 2.859637 3.766635 4.179688 4.689226 3.752077 25 H 1.075137 2.229125 2.959690 2.895932 2.719509 26 O 3.094937 2.405732 2.569754 3.328993 1.416047 27 C 5.124696 4.692674 4.967612 5.533776 3.394059 28 H 5.774769 5.545485 5.893095 6.395733 4.287796 29 H 5.338770 4.707931 5.086464 5.382413 3.237994 30 H 5.635470 5.083850 5.132565 5.958653 3.876598 31 C 3.842738 2.506340 2.851079 2.622098 1.518070 32 H 4.664974 3.453196 3.814079 3.656848 2.148753 33 H 4.059241 2.764149 3.266054 2.437825 2.159752 34 H 4.192938 2.744849 2.657477 2.878197 2.155279 35 O 5.028437 5.371033 5.560150 6.404792 4.739842 36 H 5.780057 5.941240 6.068054 6.973020 5.149401 37 Cl 2.733694 3.181503 3.261822 2.862168 4.679559 38 H 4.835038 5.788278 5.874247 6.768162 5.897592 39 Br 3.955919 5.351851 5.556470 6.009113 6.095639 40 O 2.079458 2.673936 3.633550 2.445911 3.379291 41 C 2.976797 3.901624 4.859060 3.847588 4.386686 42 H 3.166030 4.362078 5.179570 4.382731 5.065553 43 H 3.948070 4.684906 5.681501 4.438003 5.082366 44 H 3.077410 3.972726 4.960028 4.147431 4.121883 45 H 2.568252 3.046588 3.865576 2.535571 3.992803 6 7 8 9 10 6 H 0.000000 7 C 2.485809 0.000000 8 H 2.072517 1.096153 0.000000 9 C 3.714188 1.538731 2.144601 0.000000 10 H 4.318691 2.156508 3.042081 1.095775 0.000000 11 C 3.848760 2.540707 2.680372 1.521773 2.142886 12 C 5.354815 3.934219 4.118726 2.583121 2.850329 13 H 5.899538 4.189905 4.622149 2.706862 2.560200 14 C 5.718948 4.872347 4.968350 3.753894 3.944772 15 H 6.761701 5.823223 5.996961 4.598184 4.622519 16 C 4.926924 4.394579 4.628856 3.576469 3.594346 17 H 5.547064 4.748865 5.200035 3.822121 3.516908 18 C 5.067162 5.245468 5.344544 4.772014 4.848053 19 H 5.216794 5.465716 5.713352 5.114568 5.006355 20 H 6.067674 6.241978 6.292368 5.649724 5.727113 21 C 4.187247 4.999265 4.823037 4.897366 5.246806 22 H 4.669627 5.465233 5.118626 5.278785 5.772253 23 O 3.613572 2.997725 3.244696 2.429768 2.636561 24 H 3.563217 2.709741 2.386328 2.136076 3.038203 25 H 2.509842 3.242374 2.769666 3.441668 4.149811 26 O 2.061376 1.415777 2.066150 2.388047 2.560776 27 C 3.400537 1.519041 2.143701 2.544480 2.852154 28 H 4.096770 2.170807 2.472076 2.842044 3.303888 29 H 3.150924 2.143399 2.487052 3.479085 3.804133 30 H 4.146219 2.157900 3.055241 2.780165 2.654367 31 C 2.142306 3.506361 3.698346 4.756204 4.908945 32 H 2.480105 3.448592 3.669150 4.853093 5.019945 33 H 2.476576 4.386030 4.371888 5.648565 5.889324 34 H 3.052362 3.968260 4.391071 5.016175 4.934706 35 O 4.680656 2.438272 2.726881 1.413465 2.077644 36 H 5.146603 2.734061 3.204880 1.952452 2.256645 37 Cl 4.982041 6.319337 6.152678 6.457328 6.715083 38 H 5.887151 4.399139 4.422949 3.062405 3.507815 39 Br 6.018308 5.714015 5.423740 4.872836 5.404835 40 O 2.968512 4.873288 4.248353 5.467903 6.142698 41 C 3.732964 5.337782 4.508309 5.800431 6.638392 42 H 4.539734 5.844629 5.077222 6.041484 6.851136 43 H 4.343627 6.170024 5.283523 6.764567 7.622850 44 H 3.319507 4.643051 3.708068 5.128154 6.060579 45 H 3.735710 5.704706 5.154562 6.262346 6.855945 11 12 13 14 15 11 C 0.000000 12 C 1.521646 0.000000 13 H 2.157813 1.091901 0.000000 14 C 2.375970 1.522219 2.136533 0.000000 15 H 3.347973 2.199449 2.427224 1.082897 0.000000 16 C 2.364762 2.348970 2.702825 1.521632 2.174474 17 H 2.924680 2.705479 2.606608 2.097221 2.330916 18 C 3.564776 3.770252 4.214379 2.670930 3.158537 19 H 4.144450 4.460527 4.707027 3.509291 3.893254 20 H 4.333582 4.227081 4.675457 2.856401 3.040715 21 C 3.715177 4.331511 5.020946 3.456617 4.206601 22 H 3.949130 4.395914 5.237661 3.437944 4.169144 23 O 1.438297 2.337213 2.780258 2.350922 3.277554 24 H 1.096761 2.149138 3.039855 2.799376 3.844652 25 H 2.541660 3.713604 4.538264 3.631039 4.681189 26 O 2.984273 4.395673 4.589971 4.982535 5.902983 27 C 3.889676 5.116726 5.186717 6.227324 7.114797 28 H 4.184917 5.264013 5.363415 6.520212 7.391320 29 H 4.676141 6.017484 6.159704 7.013152 7.947958 30 H 4.235720 5.307808 5.153243 6.436573 7.221828 31 C 5.160255 6.601215 6.872732 6.894175 7.820531 32 H 5.529136 6.996679 7.221168 7.492362 8.436526 33 H 5.881529 7.327269 7.696977 7.478653 8.420476 34 H 5.430457 6.763061 6.894046 6.985058 7.818530 35 O 2.323218 2.854684 2.966566 4.295638 5.045368 36 H 3.161693 3.638173 3.522223 5.104835 5.781351 37 Cl 5.424290 6.086113 6.690736 5.127010 5.728142 38 H 2.185665 1.084194 1.766942 2.196396 2.707218 39 Br 3.377309 2.883128 3.825540 1.965066 2.472118 40 O 4.703256 5.822596 6.660431 5.478142 6.441121 41 C 4.932912 5.903538 6.874203 5.608816 6.569406 42 H 4.945935 5.664001 6.678080 5.159609 6.028730 43 H 5.980696 6.971723 7.948213 6.683293 7.629172 44 H 4.402066 5.439877 6.415032 5.416149 6.433960 45 H 5.427512 6.455614 7.270006 5.922157 6.805884 16 17 18 19 20 16 C 0.000000 17 H 1.093172 0.000000 18 C 1.515288 2.127195 0.000000 19 H 2.122772 2.270354 1.088804 0.000000 20 H 2.166047 2.651638 1.087904 1.757039 0.000000 21 C 2.537568 3.415241 1.539098 2.139811 2.157110 22 H 2.982174 3.983472 2.171522 3.020735 2.387568 23 O 1.431727 2.050418 2.353298 2.767360 3.293765 24 H 2.969201 3.764466 3.884542 4.607072 4.593241 25 H 3.089294 4.031999 3.164073 3.758456 3.985094 26 O 4.086902 4.351552 4.648061 4.624995 5.719658 27 C 5.798118 6.010316 6.700963 6.830675 7.709525 28 H 6.331896 6.592654 7.339926 7.589324 8.293905 29 H 6.455885 6.719438 7.176533 7.241093 8.220077 30 H 5.935534 5.947517 6.908263 6.916731 7.918017 31 C 5.756846 6.060428 5.744605 5.471331 6.800828 32 H 6.468009 6.743365 6.632649 6.410923 7.705100 33 H 6.322273 6.718842 6.079402 5.806240 7.079315 34 H 5.716172 5.838443 5.673187 5.209814 6.722299 35 O 4.563303 4.829243 5.861617 6.337103 6.623578 36 H 5.297036 5.423861 6.617902 6.996224 7.411649 37 Cl 4.067066 4.710993 2.698550 2.692246 2.997039 38 H 3.329736 3.749931 4.654346 5.440890 5.002792 39 Br 2.940096 3.837099 3.326190 4.401443 3.215235 40 O 4.796825 5.723471 4.218077 4.622436 4.862263 41 C 5.305987 6.340561 4.893147 5.533280 5.374547 42 H 5.024898 6.098435 4.542089 5.314861 4.824576 43 H 6.375846 7.402941 5.878366 6.464911 6.315971 44 H 5.252163 6.274355 5.150871 5.833722 5.726598 45 H 5.150530 6.040400 4.300114 4.607927 4.825687 21 22 23 24 25 21 C 0.000000 22 H 1.083415 0.000000 23 O 2.640251 3.193331 0.000000 24 H 3.634847 3.635537 2.065574 0.000000 25 H 2.211455 2.382376 2.181474 2.036065 0.000000 26 O 4.411657 5.110700 2.721915 3.313255 3.092162 27 C 6.487131 6.973501 4.439531 4.078168 4.705811 28 H 7.110759 7.467342 5.019946 4.244342 5.187893 29 H 6.788793 7.306016 5.047781 4.738756 4.982916 30 H 6.906665 7.492639 4.675342 4.669279 5.357723 31 C 5.129731 5.920815 4.557709 5.250204 4.172262 32 H 6.042641 6.772856 5.169827 5.599535 4.804241 33 H 5.256775 5.997263 5.204029 5.834943 4.453261 34 H 5.297691 6.213879 4.654069 5.715261 4.702074 35 O 5.968539 6.158984 3.607460 2.604045 4.357541 36 H 6.778655 7.040955 4.324269 3.527620 5.167957 37 Cl 1.797724 2.335672 4.219509 5.351686 3.633504 38 H 5.062209 4.932822 3.278857 2.406521 4.233026 39 Br 3.423686 2.797035 3.494245 3.101899 3.577107 40 O 2.729811 2.761854 4.127887 4.120135 2.163288 41 C 3.445255 3.018199 4.707774 4.097097 2.575673 42 H 3.179291 2.449764 4.707303 4.127461 2.803089 43 H 4.383744 3.949258 5.766507 5.115062 3.614620 44 H 3.852042 3.479737 4.468170 3.458027 2.340323 45 H 2.785595 2.831753 4.676854 4.922275 2.927028 26 27 28 29 30 26 O 0.000000 27 C 2.398057 0.000000 28 H 3.351621 1.089530 0.000000 29 H 2.625427 1.089226 1.760854 0.000000 30 H 2.680095 1.091452 1.776556 1.768442 0.000000 31 C 2.390205 3.945198 4.929444 3.444102 4.250774 32 H 2.634422 3.461162 4.401123 2.735406 3.772236 33 H 3.340362 4.877207 5.794450 4.283429 5.279783 34 H 2.661367 4.380956 5.441518 4.003932 4.427511 35 O 3.641259 2.908333 2.649593 3.925421 3.210203 36 H 3.936413 2.698005 2.296626 3.757506 2.788623 37 Cl 5.458873 7.717012 8.455907 7.832797 8.105913 38 H 5.112384 5.462169 5.395923 6.389176 5.744735 39 Br 5.938383 7.134754 7.307260 7.796863 7.597545 40 O 4.437731 6.141703 6.684011 6.069486 6.877265 41 C 5.258803 6.584701 6.916413 6.580416 7.436644 42 H 5.794671 7.192225 7.493229 7.321167 7.992583 43 H 6.081748 7.305929 7.610224 7.177817 8.206206 44 H 4.816836 5.814389 6.030055 5.848687 6.729818 45 H 5.119322 6.979225 7.578035 6.878311 7.658567 31 32 33 34 35 31 C 0.000000 32 H 1.088670 0.000000 33 H 1.090027 1.769780 0.000000 34 H 1.090884 1.769646 1.770652 0.000000 35 O 5.923677 5.860826 6.793581 6.281064 0.000000 36 H 6.161261 5.957896 7.096657 6.466182 0.956940 37 Cl 5.440658 6.479249 5.268071 5.493513 7.625093 38 H 7.336688 7.648585 8.042683 7.603033 2.828832 39 Br 7.571159 8.198725 7.944992 7.875380 5.208405 40 O 4.339318 5.089878 4.067213 4.992311 6.378773 41 C 5.472978 6.070473 5.253060 6.226814 6.439310 42 H 6.256202 6.918937 6.103071 6.909133 6.636435 43 H 5.978833 6.526136 5.590682 6.794874 7.358223 44 H 5.305907 5.746726 5.238553 6.137778 5.614464 45 H 4.770845 5.617976 4.356159 5.310231 7.237983 36 37 38 39 40 36 H 0.000000 37 Cl 8.383761 0.000000 38 H 3.625913 6.851909 0.000000 39 Br 6.136101 5.010423 2.938032 0.000000 40 O 7.136985 3.063619 6.297351 4.975120 0.000000 41 C 7.260250 4.046159 6.141572 4.664258 1.430670 42 H 7.522578 3.870137 5.856343 3.943716 2.089868 43 H 8.147683 4.674208 7.165322 5.639751 2.066719 44 H 6.414340 4.782435 5.571440 4.569037 2.033883 45 H 8.000674 2.544871 6.983817 5.369715 0.962455 41 42 43 44 45 41 C 0.000000 42 H 1.090312 0.000000 43 H 1.088015 1.782560 0.000000 44 H 1.086800 1.782049 1.773594 0.000000 45 H 1.975760 2.374522 2.324870 2.842686 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014778 1.311017 0.077758 2 6 0 -1.209350 1.931133 -0.544111 3 1 0 -1.155725 1.769752 -1.623310 4 1 0 -1.133307 3.009569 -0.406193 5 6 0 -2.553850 1.430627 -0.012935 6 1 0 -2.509225 1.388811 1.079705 7 6 0 -2.890969 -0.959606 0.359665 8 1 0 -2.525978 -0.665851 1.350646 9 6 0 -1.962402 -2.064126 -0.174650 10 1 0 -2.205962 -2.249781 -1.226759 11 6 0 -0.493263 -1.681066 -0.071257 12 6 0 0.508326 -2.740070 -0.507988 13 1 0 0.135280 -3.273651 -1.384559 14 6 0 1.712339 -1.907376 -0.925268 15 1 0 2.399411 -2.422255 -1.585191 16 6 0 1.030003 -0.733367 -1.611913 17 1 0 0.802004 -1.079365 -2.623509 18 6 0 1.653115 0.644205 -1.712537 19 1 0 1.212417 1.152905 -2.568401 20 1 0 2.726491 0.586404 -1.880039 21 6 0 1.381389 1.502313 -0.464083 22 1 0 2.096373 1.274989 0.317523 23 8 0 -0.210260 -0.554449 -0.919396 24 1 0 -0.285949 -1.393412 0.966607 25 1 0 -0.121454 0.635122 0.907039 26 8 0 -2.813635 0.138471 -0.530655 27 6 0 -4.334762 -1.416522 0.478725 28 1 0 -4.441925 -2.221230 1.205386 29 1 0 -4.952259 -0.582855 0.810554 30 1 0 -4.707664 -1.757264 -0.488801 31 6 0 -3.675033 2.365740 -0.428930 32 1 0 -4.628035 1.989751 -0.060663 33 1 0 -3.514594 3.364892 -0.023818 34 1 0 -3.726104 2.436009 -1.516350 35 8 0 -2.076931 -3.246228 0.591771 36 1 0 -2.892137 -3.693659 0.365982 37 17 0 1.676953 3.219478 -0.906574 38 1 0 0.725175 -3.463187 0.270186 39 35 0 2.798250 -1.413716 0.636328 40 8 0 0.114718 2.647130 1.665895 41 6 0 0.693841 2.106795 2.857311 42 1 0 1.719239 1.778641 2.685106 43 1 0 0.673830 2.857737 3.644371 44 1 0 0.079758 1.260375 3.153299 45 1 0 0.604627 3.428917 1.391821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781070 0.2288494 0.1553880 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4845048118 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4377229922 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000079 -0.000124 Ang= -0.02 deg. 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= 23151852. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2450 1015. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2416 1234. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703752 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002163 -0.000000920 0.000000105 2 6 0.000002163 0.000001949 0.000000347 3 1 0.000000465 0.000001615 -0.000000938 4 1 -0.000000239 0.000000623 0.000000520 5 6 -0.000000599 0.000001829 -0.000001784 6 1 0.000000640 -0.000001440 0.000003084 7 6 -0.000007128 -0.000009656 -0.000005765 8 1 0.000001545 0.000000909 0.000012841 9 6 -0.000004041 0.000002913 0.000005234 10 1 0.000000858 -0.000003938 -0.000005534 11 6 0.000007015 0.000003825 -0.000002408 12 6 0.000001133 0.000000535 -0.000000715 13 1 -0.000000452 0.000001464 0.000000787 14 6 0.000002297 0.000001209 -0.000003506 15 1 -0.000006619 0.000003951 0.000003287 16 6 -0.000000735 -0.000002036 0.000002789 17 1 -0.000000978 0.000000420 0.000001205 18 6 0.000000728 0.000001949 0.000001614 19 1 -0.000002309 0.000001637 -0.000004392 20 1 0.000001892 0.000001846 -0.000000250 21 6 -0.000003501 0.000000981 -0.000000803 22 1 0.000003311 0.000000649 0.000006199 23 8 0.000002853 -0.000001255 -0.000000241 24 1 0.000001668 0.000000578 0.000004269 25 1 -0.000000746 0.000001047 0.000001286 26 8 0.000002551 0.000010675 -0.000010077 27 6 -0.000004026 -0.000014065 -0.000016833 28 1 0.000003703 0.000006216 -0.000009407 29 1 0.000005629 -0.000000693 -0.000002101 30 1 0.000001550 0.000006920 0.000022545 31 6 -0.000001970 0.000005925 -0.000003269 32 1 -0.000001504 -0.000001583 0.000000338 33 1 -0.000000902 -0.000004904 -0.000001310 34 1 -0.000000080 0.000000715 0.000006334 35 8 -0.000021093 -0.000024489 -0.000017283 36 1 0.000026568 0.000010656 0.000011611 37 17 -0.000000334 0.000003979 0.000003153 38 1 0.000000086 -0.000000754 -0.000001590 39 35 -0.000001607 -0.000002367 -0.000005316 40 8 -0.000013199 0.000002559 -0.000001709 41 6 -0.000000500 0.000014673 0.000002024 42 1 0.000007143 -0.000000239 -0.000003367 43 1 0.000003000 -0.000004349 0.000000781 44 1 -0.000006798 -0.000016737 0.000008943 45 1 0.000004726 -0.000002822 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026568 RMS 0.000006482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 62 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 55 57 58 59 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05301 0.00000 0.00033 0.00069 0.00089 Eigenvalues --- 0.00121 0.00194 0.00222 0.00296 0.00338 Eigenvalues --- 0.00347 0.00417 0.00454 0.00547 0.00597 Eigenvalues --- 0.00782 0.00851 0.00932 0.01071 0.01252 Eigenvalues --- 0.01372 0.01572 0.01766 0.01886 0.02169 Eigenvalues --- 0.02391 0.02586 0.02643 0.02865 0.03160 Eigenvalues --- 0.03215 0.03332 0.04050 0.04122 0.04250 Eigenvalues --- 0.04604 0.04917 0.04974 0.05038 0.05186 Eigenvalues --- 0.05380 0.05575 0.05666 0.05763 0.05926 Eigenvalues --- 0.06144 0.06150 0.06338 0.06430 0.06502 Eigenvalues --- 0.06848 0.07111 0.07404 0.07956 0.08259 Eigenvalues --- 0.09079 0.09297 0.09599 0.09896 0.10093 Eigenvalues --- 0.10529 0.10808 0.11244 0.11334 0.11792 Eigenvalues --- 0.12760 0.13059 0.13428 0.13450 0.14107 Eigenvalues --- 0.14857 0.14959 0.15841 0.16227 0.17505 Eigenvalues --- 0.18171 0.18541 0.19177 0.19290 0.19626 Eigenvalues --- 0.20969 0.23658 0.24148 0.25433 0.27695 Eigenvalues --- 0.29749 0.31017 0.32375 0.34587 0.35938 Eigenvalues --- 0.38183 0.40631 0.44461 0.49089 0.49862 Eigenvalues --- 0.51504 0.53052 0.57168 0.58532 0.61203 Eigenvalues --- 0.63556 0.65956 0.67488 0.68466 0.72857 Eigenvalues --- 0.73210 0.73544 0.75728 0.76749 0.78923 Eigenvalues --- 0.80995 0.81013 0.81992 0.83604 0.84036 Eigenvalues --- 0.84207 0.84890 0.85434 0.86251 0.87438 Eigenvalues --- 0.87842 0.89082 0.91099 0.92021 0.93015 Eigenvalues --- 0.95587 0.98911 1.18576 1.20375 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54333 0.45164 -0.26608 -0.21838 -0.21152 Z43 Z45 X4 Z23 Z3 1 -0.19464 -0.16254 -0.14732 -0.13773 0.13142 RFO step: Lambda0=1.186011844D-10 Lambda=-2.98185411D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 TrRot= 0.003019 0.000311 -0.003190 -0.219006 0.000775 0.219019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50807 0.00000 0.00000 0.00199 0.00508 -0.50299 Y1 2.47707 0.00000 0.00000 0.00061 0.00090 2.47797 Z1 0.14691 0.00000 0.00000 -0.00790 -0.01029 0.13662 X2 -2.88267 0.00000 0.00000 0.00578 0.00789 -2.87478 Y2 3.24030 0.00000 0.00000 0.00358 0.00404 3.24434 Z2 -1.12940 0.00000 0.00000 -0.01238 -0.01285 -1.14224 X3 -2.64896 0.00000 0.00000 0.00609 0.00668 -2.64229 Y3 2.94501 0.00000 0.00000 -0.00271 -0.00190 2.94312 Z3 -3.15932 0.00000 0.00000 -0.01130 -0.01200 -3.17131 X4 -3.09807 0.00000 0.00000 0.01092 0.01319 -3.08488 Y4 5.27444 0.00000 0.00000 0.00463 0.00506 5.27950 Z4 -0.88925 0.00000 0.00000 -0.01693 -0.01690 -0.90615 X5 -5.26398 0.00000 0.00000 0.00415 0.00697 -5.25701 Y5 1.88144 0.00000 0.00000 0.00966 0.00994 1.89138 Z5 -0.21269 0.00000 0.00000 -0.00831 -0.00721 -0.21990 X6 -5.25063 0.00000 0.00000 0.00205 0.00645 -5.24418 Y6 1.83013 0.00000 0.00000 0.02110 0.02103 1.85116 Z6 1.85465 0.00000 0.00000 -0.00807 -0.00698 1.84767 X7 -5.15183 -0.00001 0.00000 0.01228 0.01574 -5.13609 Y7 -2.67371 -0.00001 0.00000 0.01350 0.01365 -2.66006 Z7 0.52344 -0.00001 0.00000 0.01760 0.01785 0.54129 X8 -4.64243 0.00000 0.00000 0.02357 0.02845 -4.61399 Y8 -1.99817 0.00000 0.00000 0.02358 0.02342 -1.97475 Z8 2.41420 0.00001 0.00000 0.01162 0.01159 2.42580 X9 -3.02865 0.00000 0.00000 0.00525 0.00804 -3.02060 Y9 -4.43746 0.00000 0.00000 0.00607 0.00640 -4.43106 Z9 -0.39115 0.00001 0.00000 0.01472 0.01307 -0.37808 X10 -3.34217 0.00000 0.00000 -0.00497 -0.00368 -3.34585 Y10 -4.87330 0.00000 0.00000 -0.00175 -0.00109 -4.87439 Z10 -2.39105 -0.00001 0.00000 0.01775 0.01627 -2.37478 X11 -0.42597 0.00001 0.00000 0.00890 0.01189 -0.41408 Y11 -3.25010 0.00000 0.00000 0.00336 0.00368 -3.24642 Z11 -0.09777 0.00000 0.00000 -0.00182 -0.00524 -0.10301 X12 1.81104 0.00000 0.00000 0.00325 0.00570 1.81675 Y12 -4.90450 0.00000 0.00000 0.00012 0.00060 -4.90390 Z12 -0.82386 0.00000 0.00000 -0.01150 -0.01689 -0.84075 X13 1.35499 0.00000 0.00000 -0.00578 -0.00458 1.35042 Y13 -6.02793 0.00000 0.00000 0.00089 0.00164 -6.02628 Z13 -2.49345 0.00000 0.00000 -0.00965 -0.01488 -2.50833 X14 3.81559 0.00000 0.00000 0.00284 0.00472 3.82031 Y14 -2.97104 0.00000 0.00000 -0.00258 -0.00195 -2.97299 Z14 -1.54373 0.00000 0.00000 -0.02002 -0.02659 -1.57033 X15 5.30959 -0.00001 0.00000 -0.00446 -0.00347 5.30612 Y15 -3.71597 0.00000 0.00000 -0.00447 -0.00363 -3.71959 Z15 -2.72725 0.00000 0.00000 -0.02787 -0.03570 -2.76295 X16 2.22112 0.00000 0.00000 0.00049 0.00131 2.22243 Y16 -1.01225 0.00000 0.00000 0.00164 0.00247 -1.00978 Z16 -2.91819 0.00000 0.00000 -0.01165 -0.01669 -2.93488 X17 1.98497 0.00000 0.00000 -0.00479 -0.00541 1.97956 Y17 -1.74121 0.00000 0.00000 0.00688 0.00804 -1.73317 Z17 -4.83662 0.00000 0.00000 -0.01300 -0.01798 -4.85460 X18 2.94569 0.00000 0.00000 0.00301 0.00366 2.94935 Y18 1.75235 0.00000 0.00000 0.00179 0.00266 1.75501 Z18 -3.09564 0.00000 0.00000 -0.00570 -0.01083 -3.10647 X19 2.02740 0.00000 0.00000 0.00312 0.00251 2.02991 Y19 2.54817 0.00000 0.00000 0.00709 0.00822 2.55640 Z19 -4.75603 0.00000 0.00000 -0.00345 -0.00774 -4.76377 X20 4.97420 0.00000 0.00000 0.00322 0.00369 4.97789 Y20 1.98837 0.00000 0.00000 0.00016 0.00110 1.98947 Z20 -3.33211 0.00000 0.00000 -0.00610 -0.01272 -3.34484 X21 2.06950 0.00000 0.00000 0.00560 0.00799 2.07749 Y21 3.27667 0.00000 0.00000 -0.00346 -0.00299 3.27367 Z21 -0.77876 0.00000 0.00000 -0.00092 -0.00512 -0.78388 X22 3.41342 0.00000 0.00000 0.00285 0.00640 3.41982 Y22 3.09225 0.00000 0.00000 -0.01327 -0.01304 3.07921 Z22 0.75472 0.00001 0.00000 0.00056 -0.00470 0.75002 X23 -0.19675 0.00000 0.00000 0.00284 0.00458 -0.19218 Y23 -1.07061 0.00000 0.00000 0.00019 0.00078 -1.06983 Z23 -1.70549 0.00000 0.00000 -0.00662 -0.00984 -1.71534 X24 -0.21156 0.00000 0.00000 0.02028 0.02475 -0.18682 Y24 -2.63615 0.00000 0.00000 0.00580 0.00579 -2.63036 Z24 1.87014 0.00000 0.00000 -0.00333 -0.00682 1.86332 X25 -0.55254 0.00000 0.00000 -0.00195 0.00234 -0.55020 Y25 1.19342 0.00000 0.00000 -0.00049 -0.00048 1.19294 Z25 1.72112 0.00000 0.00000 -0.00939 -0.01196 1.70915 X26 -5.29292 0.00000 0.00000 0.00557 0.00771 -5.28521 Y26 -0.61405 0.00001 0.00000 0.00407 0.00451 -0.60954 Z26 -1.17827 -0.00001 0.00000 0.00589 0.00660 -1.17167 X27 -7.70055 0.00000 0.00000 0.01137 0.01497 -7.68558 Y27 -3.98796 -0.00001 0.00000 0.01754 0.01763 -3.97032 Z27 0.65371 -0.00002 0.00000 0.04233 0.04429 0.69799 X28 -7.69674 0.00000 0.00000 0.02066 0.02533 -7.67141 Y28 -5.51277 0.00001 0.00000 0.02625 0.02611 -5.48667 Z28 2.03720 -0.00001 0.00000 0.05141 0.05310 2.09030 X29 -9.14253 0.00001 0.00000 0.01760 0.02161 -9.12092 Y29 -2.63068 0.00000 0.00000 0.02297 0.02295 -2.60773 Z29 1.21518 0.00000 0.00000 0.04508 0.04835 1.26353 X30 -8.21135 0.00000 0.00000 -0.00342 -0.00120 -8.21255 Y30 -4.75328 0.00001 0.00000 0.00712 0.00752 -4.74576 Z30 -1.19222 0.00002 0.00000 0.05143 0.05365 -1.13857 X31 -7.61886 0.00000 0.00000 0.00541 0.00754 -7.61132 Y31 3.25714 0.00001 0.00000 0.00465 0.00505 3.26218 Z31 -1.10245 0.00000 0.00000 -0.01886 -0.01574 -1.11819 X32 -9.29932 0.00000 0.00000 0.00440 0.00703 -9.29230 Y32 2.25435 0.00000 0.00000 0.00984 0.01010 2.26445 Z32 -0.46773 0.00000 0.00000 -0.01327 -0.00905 -0.47677 X33 -7.67208 0.00000 0.00000 0.00592 0.00858 -7.66350 Y33 5.17380 0.00000 0.00000 0.00964 0.00991 5.18371 Z33 -0.34974 0.00000 0.00000 -0.03182 -0.02834 -0.37808 X34 -7.65374 0.00000 0.00000 0.00693 0.00751 -7.64623 Y34 3.35941 0.00000 0.00000 -0.00915 -0.00841 3.35100 Z34 -3.16109 0.00001 0.00000 -0.01932 -0.01616 -3.17725 X35 -2.92035 -0.00002 0.00000 0.00984 0.01377 -2.90657 Y35 -6.66694 -0.00002 0.00000 0.01149 0.01158 -6.65536 Z35 1.07591 -0.00002 0.00000 0.02278 0.02067 1.09658 X36 -4.27629 0.00003 0.00000 0.01410 0.01770 -4.25859 Y36 -7.76502 0.00001 0.00000 0.00536 0.00551 -7.75951 Z36 0.60074 0.00001 0.00000 0.02677 0.02549 0.62624 X37 2.10155 0.00000 0.00000 0.01565 0.01736 2.11890 Y37 6.56436 0.00000 0.00000 -0.00072 -0.00011 6.56425 Z37 -1.63377 0.00000 0.00000 0.01080 0.00712 -1.62665 X38 2.38761 0.00000 0.00000 0.00817 0.01177 2.39938 Y38 -6.17251 0.00000 0.00000 -0.00082 -0.00059 -6.17309 Z38 0.67861 0.00000 0.00000 -0.01410 -0.02014 0.65847 X39 5.55877 0.00000 0.00000 0.02096 0.02509 5.58386 Y39 -1.68482 0.00000 0.00000 -0.00787 -0.00773 -1.69255 Z39 1.47233 -0.00001 0.00000 -0.02839 -0.03608 1.43625 X40 -0.81710 -0.00001 0.00000 -0.01318 -0.00787 -0.82496 Y40 5.02442 0.00000 0.00000 -0.00077 -0.00100 5.02342 Z40 3.12304 0.00000 0.00000 -0.00769 -0.00940 3.11364 X41 0.34340 0.00000 0.00000 -0.08781 -0.08073 0.26267 Y41 4.21799 0.00001 0.00000 -0.03812 -0.03873 4.17926 Z41 5.42787 0.00000 0.00000 0.01750 0.01482 5.44269 X42 2.36983 0.00001 0.00000 -0.09088 -0.08395 2.28588 Y42 3.93510 0.00000 0.00000 -0.10462 -0.10516 3.82994 Z42 5.18549 0.00000 0.00000 0.05931 0.05504 5.24052 X43 0.00509 0.00000 0.00000 -0.07354 -0.06538 -0.06029 Y43 5.61864 0.00000 0.00000 -0.02634 -0.02719 5.59145 Z43 6.89453 0.00000 0.00000 0.00975 0.00755 6.90208 X44 -0.54985 -0.00001 0.00000 -0.15750 -0.15001 -0.69986 Y44 2.44752 -0.00002 0.00000 -0.00995 -0.01065 2.43687 Z44 5.96215 0.00001 0.00000 0.00037 -0.00187 5.96027 X45 -0.13580 0.00000 0.00000 0.03735 0.04227 -0.09353 Y45 6.63481 0.00000 0.00000 -0.01550 -0.01564 6.61917 Z45 2.62261 0.00000 0.00000 0.01325 0.01125 2.63387 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.150010 0.001800 NO RMS Displacement 0.025643 0.001200 NO Predicted change in Energy=-4.489404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266171 1.311284 0.072298 2 6 0 -1.521266 1.716830 -0.604449 3 1 0 -1.398238 1.557430 -1.678187 4 1 0 -1.632448 2.793789 -0.479512 5 6 0 -2.781888 1.000876 -0.116365 6 1 0 -2.775101 0.979593 0.977744 7 6 0 -2.717900 -1.407641 0.286436 8 1 0 -2.441617 -1.044992 1.283675 9 6 0 -1.598435 -2.344816 -0.200073 10 1 0 -1.770547 -2.579418 -1.256680 11 6 0 -0.219120 -1.717930 -0.054510 12 6 0 0.961381 -2.595032 -0.444908 13 1 0 0.714611 -3.188972 -1.327349 14 6 0 2.021621 -1.573238 -0.830981 15 1 0 2.807875 -1.968325 -1.462091 16 6 0 1.176058 -0.534353 -1.553071 17 1 0 1.047536 -0.917155 -2.568942 18 6 0 1.560729 0.928713 -1.643872 19 1 0 1.074182 1.352787 -2.520879 20 1 0 2.634188 1.052782 -1.770011 21 6 0 1.099361 1.732353 -0.414811 22 1 0 1.809693 1.629448 0.396895 23 8 0 -0.101695 -0.566130 -0.907718 24 1 0 -0.098859 -1.391924 0.986027 25 1 0 -0.291152 0.631278 0.904444 26 8 0 -2.796812 -0.322556 -0.620024 27 6 0 -4.067032 -2.101005 0.369361 28 1 0 -4.059533 -2.903418 1.106141 29 1 0 -4.826582 -1.379953 0.668633 30 1 0 -4.345895 -2.511350 -0.602506 31 6 0 -4.027736 1.726273 -0.591722 32 1 0 -4.917271 1.198297 -0.252297 33 1 0 -4.055349 2.743099 -0.200071 34 1 0 -4.046213 1.773271 -1.681329 35 8 0 -1.538092 -3.521865 0.580284 36 1 0 -2.253547 -4.106158 0.331390 37 17 0 1.121275 3.473652 -0.860788 38 1 0 1.269698 -3.266660 0.348449 39 35 0 2.954849 -0.895661 0.760029 40 8 0 -0.436552 2.658279 1.647665 41 6 0 0.138998 2.211570 2.880146 42 1 0 1.209637 2.026716 2.773166 43 1 0 -0.031905 2.958865 3.652423 44 1 0 -0.370349 1.289536 3.154041 45 1 0 -0.049496 3.502713 1.393782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482470 0.000000 3 H 2.099133 1.092455 0.000000 4 H 2.090222 1.089868 1.737889 0.000000 5 C 2.541806 1.529700 2.159520 2.160469 0.000000 6 H 2.687859 2.149176 3.046903 2.592404 1.094337 7 C 3.667340 3.462359 3.793797 4.406461 2.442806 8 H 3.428125 3.469830 4.078464 4.301142 2.502294 9 C 3.900792 4.082455 4.177609 5.146310 3.549820 10 H 4.378000 4.352618 4.174900 5.430876 3.891225 11 C 3.032232 3.714242 3.841175 4.746970 3.736779 12 C 4.127190 4.978067 4.932719 5.980681 5.201016 13 H 4.813860 5.439542 5.207258 6.482356 5.589885 14 C 3.790827 4.840238 4.713201 5.704969 5.496402 15 H 4.749731 5.749555 5.492634 6.584805 6.470903 16 C 2.851004 3.639129 3.319368 4.485171 4.481784 17 H 3.697014 4.170834 3.591493 5.031812 4.935430 18 C 2.535579 3.346673 3.025218 3.876934 4.603999 19 H 2.919389 3.246780 2.620089 3.683681 4.557939 20 H 3.445723 4.366611 4.064918 4.785465 5.663137 21 C 1.509719 2.627525 2.804409 2.931485 3.960836 22 H 2.125042 3.479312 3.821252 3.737929 4.662741 23 O 2.124186 2.705376 2.604640 3.716937 3.203933 24 H 2.858361 3.770571 4.181520 4.692536 3.760240 25 H 1.074942 2.228982 2.958610 2.896698 2.717061 26 O 3.090775 2.405484 2.571005 3.329729 1.416110 27 C 5.116494 4.690959 4.969815 5.532341 3.392520 28 H 5.763865 5.542166 5.893567 6.392434 4.286072 29 H 5.328764 4.704882 5.088155 5.379670 3.235018 30 H 5.631344 5.084883 5.138165 5.960069 3.875330 31 C 3.842201 2.506520 2.850119 2.624803 1.517993 32 H 4.663782 3.453366 3.813887 3.658864 2.148793 33 H 4.059822 2.763753 3.263569 2.439490 2.159641 34 H 4.192536 2.745580 2.656759 2.883068 2.155046 35 O 5.023461 5.371015 5.560529 6.404651 4.742103 36 H 5.776286 5.942997 6.070106 6.975142 5.153778 37 Cl 2.733403 3.183576 3.269250 2.861918 4.680114 38 H 4.836602 5.790740 5.873412 6.770304 5.902819 39 Br 3.964663 5.359339 5.559848 6.015962 6.105332 40 O 2.079713 2.671132 3.632905 2.444056 3.370369 41 C 2.976355 3.891484 4.854832 3.842435 4.356195 42 H 3.159833 4.354554 5.180326 4.386999 5.033290 43 H 3.947999 4.677799 5.678581 4.434171 5.059633 44 H 3.083581 3.953914 4.947600 4.130179 4.073623 45 H 2.568196 3.057517 3.878173 2.552947 4.000712 6 7 8 9 10 6 H 0.000000 7 C 2.485974 0.000000 8 H 2.074548 1.096510 0.000000 9 C 3.717996 1.538892 2.145229 0.000000 10 H 4.320687 2.156790 3.042730 1.095938 0.000000 11 C 3.856841 2.540950 2.680127 1.522066 2.143431 12 C 5.363132 3.934701 4.119590 2.583643 2.850026 13 H 5.904954 4.190414 4.623405 2.708049 2.559796 14 C 5.726864 4.872278 4.967022 3.754754 3.946410 15 H 6.768504 5.822877 5.995744 4.598913 4.623589 16 C 4.930387 4.394238 4.625522 3.578574 3.598974 17 H 5.548801 4.751028 5.199346 3.827652 3.525159 18 C 5.067039 5.243215 5.337117 4.772930 4.853276 19 H 5.215037 5.466339 5.708311 5.118719 5.015268 20 H 6.067613 6.239191 6.284064 5.650086 5.732196 21 C 4.185369 4.992273 4.810096 4.893621 5.247521 22 H 4.666909 5.453000 5.100259 5.269391 5.767753 23 O 3.618194 2.996443 3.241411 2.429962 2.638213 24 H 3.575813 2.710913 2.386938 2.136250 3.038818 25 H 2.509322 3.229277 2.752852 3.433086 4.143384 26 O 2.061292 1.416089 2.066917 2.387887 2.559683 27 C 3.395483 1.519141 2.143154 2.545127 2.854248 28 H 4.091947 2.170079 2.470409 2.841696 3.305655 29 H 3.141907 2.143218 2.485666 3.479446 3.805903 30 H 4.141408 2.158416 3.055186 2.781766 2.658006 31 C 2.142394 3.508312 3.703080 4.756959 4.906735 32 H 2.479864 3.452301 3.677012 4.855002 5.018146 33 H 2.477143 4.387950 4.376673 5.650071 5.887778 34 H 3.052265 3.969222 4.394154 5.014417 4.929998 35 O 4.685220 2.438900 2.728739 1.413522 2.077662 36 H 5.153121 2.738547 3.211380 1.952934 2.255259 37 Cl 4.978180 6.315252 6.140934 6.456620 6.720046 38 H 5.898057 4.400083 4.425418 3.062166 3.505971 39 Br 6.032935 5.715461 5.423869 4.873832 5.406618 40 O 2.955603 4.856871 4.226936 5.458485 6.135815 41 C 3.691731 5.290359 4.451235 5.767762 6.611600 42 H 4.494234 5.779635 4.998563 5.986293 6.807174 43 H 4.312372 6.132766 5.239136 6.739790 7.602285 44 H 3.258092 4.583549 3.638467 5.095762 6.031900 45 H 3.737398 5.697208 5.139648 6.255652 6.854143 11 12 13 14 15 11 C 0.000000 12 C 1.521612 0.000000 13 H 2.157762 1.091954 0.000000 14 C 2.375870 1.522243 2.136645 0.000000 15 H 3.347638 2.199310 2.426910 1.082862 0.000000 16 C 2.364965 2.349577 2.703865 1.521733 2.174254 17 H 2.927119 2.708176 2.610277 2.097569 2.329994 18 C 3.563516 3.770081 4.215617 2.670762 3.159311 19 H 4.145467 4.461799 4.709710 3.509276 3.893135 20 H 4.331415 4.226196 4.676880 2.855346 3.041721 21 C 3.711154 4.329690 5.019980 3.456978 4.208424 22 H 3.940151 4.390273 5.233487 3.436537 4.170871 23 O 1.438191 2.336829 2.778803 2.351303 3.277053 24 H 1.097023 2.149221 3.040201 2.798361 3.843777 25 H 2.538417 3.714656 4.537265 3.636002 4.686405 26 O 2.985192 4.395320 4.587673 4.982570 5.901708 27 C 3.890096 5.117816 5.189085 6.228246 7.115910 28 H 4.183452 5.264070 5.366178 6.519375 7.391313 29 H 4.676096 6.018049 6.161275 7.013136 7.948025 30 H 4.237934 5.310275 5.156868 6.440303 7.225662 31 C 5.163012 6.602010 6.869544 6.894834 7.818771 32 H 5.533184 6.998928 7.219554 7.494298 8.436171 33 H 5.885459 7.329610 7.694981 7.480533 8.419861 34 H 5.429702 6.759202 6.885826 6.981462 7.811922 35 O 2.323109 2.856117 2.970615 4.296553 5.047001 36 H 3.160925 3.636194 3.521734 5.103318 5.779698 37 Cl 5.422109 6.085019 6.691309 5.126657 5.728987 38 H 2.185754 1.084231 1.767048 2.196387 2.707345 39 Br 3.378414 2.883340 3.825584 1.965029 2.471847 40 O 4.700625 5.824977 6.660798 5.485620 6.449988 41 C 4.917462 5.902180 6.870240 5.625078 6.591620 42 H 4.905046 5.637215 6.653020 5.158378 6.037559 43 H 5.970663 6.972841 7.946780 6.697599 7.648516 44 H 4.400287 5.460386 6.427833 5.458699 6.482549 45 H 5.420465 6.448655 7.264094 5.916450 6.800944 16 17 18 19 20 16 C 0.000000 17 H 1.093183 0.000000 18 C 1.515512 2.127522 0.000000 19 H 2.123282 2.270607 1.088902 0.000000 20 H 2.166150 2.652622 1.087943 1.757107 0.000000 21 C 2.537612 3.415093 1.539250 2.140146 2.157332 22 H 2.980922 3.982745 2.172036 3.021741 2.389104 23 O 1.431832 2.050273 2.353748 2.768974 3.293855 24 H 2.967804 3.765293 3.880200 4.605198 4.587143 25 H 3.090434 4.031643 3.164150 3.757332 3.985975 26 O 4.086457 4.350960 4.647806 4.626513 5.719248 27 C 5.800012 6.016140 6.701044 6.834782 7.709062 28 H 6.332084 6.598002 7.337243 7.591151 8.290336 29 H 6.456213 6.723194 7.174633 7.242918 8.217559 30 H 5.941721 5.957972 6.914237 6.927405 7.923867 31 C 5.754485 6.054379 5.742304 5.467239 6.798764 32 H 6.467051 6.739503 6.631262 6.408419 7.703841 33 H 6.319804 6.711814 6.075927 5.799242 7.076143 34 H 5.710840 5.828596 5.670315 5.205775 6.719726 35 O 4.565418 4.836075 5.861502 6.340616 6.622628 36 H 5.298224 5.429440 6.618178 7.000664 7.410837 37 Cl 4.067722 4.711944 2.698714 2.693732 2.996031 38 H 3.330172 3.752426 4.653514 5.441558 5.000728 39 Br 2.940250 3.836711 3.324252 4.399634 3.209417 40 O 4.799804 5.724161 4.220752 4.622054 4.866988 41 C 5.316860 6.348773 4.912614 5.548256 5.403029 42 H 5.027577 6.101702 4.564986 5.338486 4.859872 43 H 6.384270 7.409056 5.891412 6.473991 6.335929 44 H 5.279664 6.295429 5.184518 5.856226 5.773178 45 H 5.146244 6.036712 4.294839 4.605367 4.818082 21 22 23 24 25 21 C 0.000000 22 H 1.083526 0.000000 23 O 2.639795 3.189981 0.000000 24 H 3.627559 3.621924 2.065965 0.000000 25 H 2.210504 2.380651 2.180278 2.033957 0.000000 26 O 4.409640 5.105324 2.721352 3.316911 3.084175 27 C 6.480832 6.960814 4.439670 4.077925 4.691370 28 H 7.100553 7.449679 5.018269 4.240988 5.170634 29 H 6.780641 7.291809 5.046954 4.738380 4.966969 30 H 6.906160 7.485738 4.678704 4.670532 5.346769 31 C 5.130151 5.921344 4.557276 5.258186 4.171281 32 H 6.042473 6.771956 5.170353 5.608903 4.802138 33 H 5.257257 5.999609 5.204147 5.844576 4.455213 34 H 5.299308 6.215411 4.650859 5.719690 4.700090 35 O 5.962649 6.146326 3.607458 2.602435 4.348395 36 H 6.773996 7.029324 4.324079 3.526797 5.159718 37 Cl 1.797636 2.335974 4.221101 5.345398 3.631816 38 H 5.059814 4.926034 3.278953 2.407091 4.235482 39 Br 3.424843 2.796323 3.497489 3.102013 3.590115 40 O 2.733162 2.769212 4.127823 4.117760 2.163851 41 C 3.465355 3.049036 4.703346 4.077921 2.566272 42 H 3.203437 2.482852 4.689493 4.073467 2.773398 43 H 4.396190 3.969546 5.764143 5.103285 3.610576 44 H 3.884950 3.531286 4.473651 3.458934 2.345264 45 H 2.779398 2.821257 4.674945 4.911841 2.922839 26 27 28 29 30 26 O 0.000000 27 C 2.399005 0.000000 28 H 3.351859 1.089388 0.000000 29 H 2.626536 1.089218 1.760887 0.000000 30 H 2.681563 1.091179 1.776286 1.768308 0.000000 31 C 2.390329 3.946300 4.931307 3.446054 4.249563 32 H 2.635253 3.463345 4.405126 2.739290 3.769694 33 H 3.340436 4.877472 5.795633 4.283574 5.277840 34 H 2.660801 4.383581 5.444409 4.009255 4.428504 35 O 3.641524 2.908413 2.648899 3.925527 3.209967 36 H 3.939032 2.703851 2.303998 3.763833 2.791683 37 Cl 5.460822 7.714182 8.448468 7.827746 8.110296 38 H 5.112944 5.462589 5.395067 6.389587 5.745407 39 Br 5.942609 7.135285 7.304276 7.797023 7.600514 40 O 4.427032 6.120885 6.659708 6.044682 6.860852 41 C 5.224172 6.526334 6.851122 6.515122 7.385737 42 H 5.751908 7.117556 7.406035 7.243645 7.927997 43 H 6.055265 7.256930 7.554582 7.121606 8.163221 44 H 4.767613 5.737219 5.948516 5.758597 6.660581 45 H 5.122094 6.970774 7.563177 6.869266 7.655923 31 32 33 34 35 31 C 0.000000 32 H 1.088687 0.000000 33 H 1.089994 1.769759 0.000000 34 H 1.090777 1.769596 1.770529 0.000000 35 O 5.925781 5.864467 6.796713 6.280449 0.000000 36 H 6.165804 5.964341 7.102202 6.467796 0.956673 37 Cl 5.444084 6.481631 5.269506 5.501592 7.621429 38 H 7.340035 7.653452 8.048243 7.601304 2.828880 39 Br 7.580123 8.208516 7.956460 7.880247 5.207281 40 O 4.333600 5.081165 4.064113 4.989498 6.367642 41 C 5.445279 6.033638 5.230948 6.206058 6.401115 42 H 6.232400 6.883219 6.088795 6.894252 6.568523 43 H 5.958080 6.497172 5.574619 6.780060 7.328472 44 H 5.253376 5.682074 5.190582 6.093175 5.580092 45 H 4.787939 5.631620 4.377698 5.331137 7.226507 36 37 38 39 40 36 H 0.000000 37 Cl 8.382377 0.000000 38 H 3.621921 6.849532 0.000000 39 Br 6.133386 5.007987 2.937817 0.000000 40 O 7.126827 3.063331 6.301123 4.991992 0.000000 41 C 7.220397 4.068452 6.139949 4.698808 1.431718 42 H 7.454399 3.912423 5.822602 3.954589 2.091785 43 H 8.116619 4.686565 7.167118 5.669569 2.067159 44 H 6.373956 4.807718 5.596430 4.643633 2.036420 45 H 7.992587 2.540597 6.975486 5.364087 0.962984 41 42 43 44 45 41 C 0.000000 42 H 1.091734 0.000000 43 H 1.088149 1.784214 0.000000 44 H 1.088393 1.784616 1.774708 0.000000 45 H 1.977842 2.380480 2.323260 2.845982 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035741 1.311411 0.075485 2 6 0 -1.233973 1.915093 -0.555013 3 1 0 -1.172598 1.751455 -1.633397 4 1 0 -1.172019 2.994668 -0.419033 5 6 0 -2.573937 1.397804 -0.028808 6 1 0 -2.534602 1.362557 1.064254 7 6 0 -2.872385 -0.996095 0.355218 8 1 0 -2.510414 -0.692789 1.344821 9 6 0 -1.929018 -2.089846 -0.175777 10 1 0 -2.170167 -2.282132 -1.227419 11 6 0 -0.464915 -1.686600 -0.073402 12 6 0 0.551219 -2.731650 -0.510031 13 1 0 0.186157 -3.269387 -1.387489 14 6 0 1.744303 -1.882359 -0.925335 15 1 0 2.438321 -2.387146 -1.585728 16 6 0 1.047472 -0.716133 -1.610912 17 1 0 0.827631 -1.062071 -2.624345 18 6 0 1.651970 0.670416 -1.704942 19 1 0 1.208805 1.175439 -2.561833 20 1 0 2.726927 0.627760 -1.867012 21 6 0 1.361934 1.521110 -0.455346 22 1 0 2.073875 1.299361 0.330781 23 8 0 -0.197755 -0.556831 -0.922307 24 1 0 -0.261259 -1.395779 0.964581 25 1 0 -0.138899 0.633571 0.903368 26 8 0 -2.811195 0.098911 -0.540620 27 6 0 -4.309529 -1.472445 0.479704 28 1 0 -4.402804 -2.275095 1.210333 29 1 0 -4.937353 -0.645825 0.809755 30 1 0 -4.680638 -1.822768 -0.484778 31 6 0 -3.706642 2.313571 -0.456188 32 1 0 -4.655872 1.926118 -0.090015 33 1 0 -3.562779 3.317557 -0.056934 34 1 0 -3.753368 2.375982 -1.544175 35 8 0 -2.026997 -3.271290 0.594049 36 1 0 -2.832459 -3.734330 0.365906 37 17 0 1.639928 3.243113 -0.889994 38 1 0 0.777146 -3.452515 0.267701 39 35 0 2.823380 -1.377154 0.637259 40 8 0 0.057449 2.649461 1.664870 41 6 0 0.596641 2.103976 2.873810 42 1 0 1.621363 1.756376 2.728889 43 1 0 0.569595 2.859396 3.656548 44 1 0 -0.040725 1.269014 3.158770 45 1 0 0.562661 3.426525 1.403582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2782274 0.2286087 0.1553964 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.1816480144 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.1348629377 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.47D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000420 0.002124 -0.007378 Ang= -0.88 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23285388. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 6.72D-15 for 2772 1339. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1957 270. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72702707 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005250 0.000000459 0.000052483 2 6 -0.000007767 -0.000009853 0.000000896 3 1 -0.000011301 -0.000007102 -0.000018505 4 1 -0.000008189 -0.000012363 -0.000002193 5 6 0.000002472 -0.000024083 -0.000008883 6 1 0.000010732 -0.000000497 0.000041182 7 6 -0.000012161 0.000078558 0.000064774 8 1 -0.000045056 -0.000015687 -0.000217853 9 6 0.000087574 -0.000039705 -0.000088239 10 1 0.000012146 0.000054811 0.000117711 11 6 -0.000059670 -0.000038366 0.000021488 12 6 -0.000040135 -0.000012096 0.000008581 13 1 0.000003680 0.000008867 0.000020152 14 6 -0.000023615 0.000011021 0.000005403 15 1 0.000012991 -0.000010675 0.000001168 16 6 -0.000007773 0.000037735 -0.000025056 17 1 0.000004784 0.000017550 0.000035178 18 6 -0.000019023 0.000017471 -0.000015381 19 1 0.000035417 -0.000016596 0.000054282 20 1 -0.000003829 0.000001589 0.000009767 21 6 0.000056672 -0.000014939 -0.000006289 22 1 -0.000022630 0.000016929 -0.000051314 23 8 0.000004716 -0.000013603 0.000022377 24 1 -0.000013600 -0.000023541 -0.000095986 25 1 -0.000054226 -0.000049095 -0.000006980 26 8 -0.000064963 -0.000142991 0.000118369 27 6 0.000133848 0.000144939 0.000070809 28 1 -0.000022290 -0.000070267 0.000031549 29 1 -0.000023338 0.000000058 -0.000002527 30 1 -0.000003779 -0.000041669 -0.000135910 31 6 -0.000014868 -0.000046187 0.000036823 32 1 0.000002213 0.000000867 -0.000007607 33 1 -0.000002973 0.000018049 0.000017866 34 1 -0.000009649 0.000010264 -0.000065423 35 8 0.000173466 0.000180254 0.000112888 36 1 -0.000206514 -0.000072655 -0.000097158 37 17 0.000013176 0.000003454 0.000014138 38 1 -0.000012818 0.000018594 -0.000023038 39 35 -0.000008829 0.000005211 -0.000006221 40 8 0.000536151 0.000086679 0.000282849 41 6 0.000189273 -0.000541458 -0.000126823 42 1 -0.000902106 0.000153023 0.000075066 43 1 0.000082599 -0.000098970 -0.000067291 44 1 0.000453522 0.000867284 -0.000356262 45 1 -0.000209082 -0.000431268 0.000209141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902106 RMS 0.000157214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 63 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 43 44 45 46 47 50 57 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05301 -0.00004 0.00024 0.00063 0.00089 Eigenvalues --- 0.00110 0.00189 0.00218 0.00294 0.00337 Eigenvalues --- 0.00348 0.00416 0.00452 0.00548 0.00597 Eigenvalues --- 0.00781 0.00851 0.00932 0.01070 0.01252 Eigenvalues --- 0.01370 0.01571 0.01767 0.01886 0.02168 Eigenvalues --- 0.02391 0.02589 0.02645 0.02864 0.03161 Eigenvalues --- 0.03215 0.03333 0.04050 0.04122 0.04250 Eigenvalues --- 0.04604 0.04916 0.04975 0.05038 0.05187 Eigenvalues --- 0.05380 0.05575 0.05667 0.05762 0.05926 Eigenvalues --- 0.06144 0.06149 0.06338 0.06430 0.06501 Eigenvalues --- 0.06848 0.07112 0.07403 0.07956 0.08259 Eigenvalues --- 0.09077 0.09297 0.09598 0.09896 0.10093 Eigenvalues --- 0.10528 0.10807 0.11243 0.11332 0.11791 Eigenvalues --- 0.12759 0.13055 0.13427 0.13447 0.14107 Eigenvalues --- 0.14857 0.14956 0.15840 0.16226 0.17505 Eigenvalues --- 0.18171 0.18539 0.19174 0.19286 0.19626 Eigenvalues --- 0.20968 0.23658 0.24147 0.25433 0.27695 Eigenvalues --- 0.29748 0.31019 0.32372 0.34584 0.35927 Eigenvalues --- 0.38183 0.40631 0.44461 0.49089 0.49862 Eigenvalues --- 0.51503 0.53053 0.57167 0.58531 0.61203 Eigenvalues --- 0.63559 0.65957 0.67488 0.68463 0.72857 Eigenvalues --- 0.73210 0.73543 0.75729 0.76752 0.78927 Eigenvalues --- 0.80995 0.81012 0.81993 0.83612 0.84035 Eigenvalues --- 0.84206 0.84889 0.85432 0.86247 0.87437 Eigenvalues --- 0.87838 0.89083 0.91098 0.92021 0.93014 Eigenvalues --- 0.95586 0.98910 1.18573 1.20374 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54332 0.45157 -0.26619 -0.21833 -0.21155 Z43 Z45 X4 Z23 Z3 1 -0.19470 -0.16268 -0.14726 -0.13777 0.13139 RFO step: Lambda0=4.163761568D-09 Lambda=-4.29520428D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 TrRot= 0.002276 -0.002314 -0.000981 -0.982312 0.001154 0.981993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50299 -0.00001 0.00000 -0.00962 -0.00647 -0.50946 Y1 2.47797 0.00000 0.00000 -0.00772 -0.01000 2.46796 Z1 0.13662 0.00005 0.00000 0.00250 0.00422 0.14084 X2 -2.87478 -0.00001 0.00000 0.00058 0.00315 -2.87163 Y2 3.24434 -0.00001 0.00000 -0.00072 -0.00101 3.24333 Z2 -1.14224 0.00000 0.00000 -0.01294 -0.00897 -1.15121 X3 -2.64229 -0.00001 0.00000 0.01178 0.01295 -2.62933 Y3 2.94312 -0.00001 0.00000 -0.00409 -0.00251 2.94060 Z3 -3.17131 -0.00002 0.00000 -0.01100 -0.00748 -3.17879 X4 -3.08488 -0.00001 0.00000 0.00515 0.00852 -3.07636 Y4 5.27950 -0.00001 0.00000 0.00017 -0.00028 5.27922 Z4 -0.90615 0.00000 0.00000 -0.01702 -0.01096 -0.91711 X5 -5.25701 0.00000 0.00000 -0.00868 -0.00596 -5.26297 Y5 1.89138 -0.00002 0.00000 0.00776 0.00736 1.89874 Z5 -0.21990 -0.00001 0.00000 -0.02521 -0.02100 -0.24089 X6 -5.24418 0.00001 0.00000 -0.02865 -0.02461 -5.26879 Y6 1.85116 0.00000 0.00000 0.02792 0.02553 1.87670 Z6 1.84767 0.00004 0.00000 -0.02463 -0.02043 1.82723 X7 -5.13609 -0.00001 0.00000 0.01320 0.01500 -5.12109 Y7 -2.66006 0.00008 0.00000 0.01743 0.01621 -2.64385 Z7 0.54129 0.00006 0.00000 0.02078 0.02055 0.56183 X8 -4.61399 -0.00005 0.00000 0.02924 0.03246 -4.58153 Y8 -1.97475 -0.00002 0.00000 0.03805 0.03486 -1.93989 Z8 2.42580 -0.00022 0.00000 0.00841 0.00851 2.43430 X9 -3.02060 0.00009 0.00000 0.00382 0.00446 -3.01615 Y9 -4.43106 -0.00004 0.00000 0.00655 0.00554 -4.42552 Z9 -0.37808 -0.00009 0.00000 0.01960 0.01631 -0.36177 X10 -3.34585 0.00001 0.00000 -0.01131 -0.01209 -3.35794 Y10 -4.87439 0.00005 0.00000 -0.00589 -0.00488 -4.87927 Z10 -2.37478 0.00012 0.00000 0.02492 0.02140 -2.35338 X11 -0.41408 -0.00006 0.00000 0.00910 0.01027 -0.40381 Y11 -3.24642 -0.00004 0.00000 -0.00001 -0.00209 -3.24850 Z11 -0.10301 0.00002 0.00000 -0.00426 -0.00810 -0.11111 X12 1.81675 -0.00004 0.00000 -0.00042 -0.00026 1.81648 Y12 -4.90390 -0.00001 0.00000 -0.00288 -0.00494 -4.90884 Z12 -0.84075 0.00001 0.00000 -0.02650 -0.03336 -0.87411 X13 1.35042 0.00000 0.00000 -0.01442 -0.01569 1.33473 Y13 -6.02628 0.00001 0.00000 0.00623 0.00593 -6.02035 Z13 -2.50833 0.00002 0.00000 -0.02922 -0.03683 -2.54515 X14 3.82031 -0.00002 0.00000 -0.00032 -0.00002 3.82029 Y14 -2.97299 0.00001 0.00000 -0.00447 -0.00647 -2.97946 Z14 -1.57033 0.00001 0.00000 -0.03055 -0.03684 -1.60716 X15 5.30612 0.00001 0.00000 -0.01047 -0.01119 5.29493 Y15 -3.71959 -0.00001 0.00000 -0.00311 -0.00441 -3.72401 Z15 -2.76295 0.00000 0.00000 -0.04478 -0.05272 -2.81567 X16 2.22243 -0.00001 0.00000 -0.00282 -0.00275 2.21968 Y16 -1.00978 0.00004 0.00000 0.00839 0.00820 -1.00158 Z16 -2.93488 -0.00003 0.00000 -0.01034 -0.01370 -2.94858 X17 1.97956 0.00000 0.00000 -0.01029 -0.01168 1.96788 Y17 -1.73317 0.00002 0.00000 0.02564 0.02738 -1.70580 Z17 -4.85460 0.00004 0.00000 -0.01590 -0.01977 -4.87437 X18 2.94935 -0.00002 0.00000 0.00316 0.00402 2.95337 Y18 1.75501 0.00002 0.00000 0.00870 0.00841 1.76342 Z18 -3.10647 -0.00002 0.00000 0.01305 0.01187 -3.09459 X19 2.02991 0.00004 0.00000 0.01161 0.01167 2.04158 Y19 2.55640 -0.00002 0.00000 0.02478 0.02637 2.58276 Z19 -4.76377 0.00005 0.00000 0.01628 0.01647 -4.74730 X20 4.97789 0.00000 0.00000 0.00458 0.00536 4.98325 Y20 1.98947 0.00000 0.00000 0.00553 0.00482 1.99429 Z20 -3.34484 0.00001 0.00000 0.02243 0.02018 -3.32466 X21 2.07749 0.00006 0.00000 -0.00160 0.00123 2.07872 Y21 3.27367 -0.00001 0.00000 -0.00869 -0.01094 3.26273 Z21 -0.78388 -0.00001 0.00000 0.02266 0.02348 -0.76040 X22 3.41982 -0.00002 0.00000 -0.01002 -0.00627 3.41355 Y22 3.07921 0.00002 0.00000 -0.02659 -0.03074 3.04847 Z22 0.75002 -0.00005 0.00000 0.02832 0.02808 0.77811 X23 -0.19218 0.00000 0.00000 -0.00037 0.00046 -0.19171 Y23 -1.06983 -0.00001 0.00000 0.00102 0.00042 -1.06941 Z23 -1.71534 0.00002 0.00000 -0.00403 -0.00592 -1.72125 X24 -0.18682 -0.00001 0.00000 0.02827 0.03090 -0.15592 Y24 -2.63036 -0.00002 0.00000 -0.00321 -0.00726 -2.63761 Z24 1.86332 -0.00010 0.00000 -0.00505 -0.00846 1.85486 X25 -0.55020 -0.00005 0.00000 -0.02344 -0.01969 -0.56989 Y25 1.19294 -0.00005 0.00000 -0.01175 -0.01553 1.17742 Z25 1.70915 -0.00001 0.00000 -0.00151 -0.00099 1.70816 X26 -5.28521 -0.00006 0.00000 -0.00137 -0.00004 -5.28524 Y26 -0.60954 -0.00014 0.00000 -0.00171 -0.00121 -0.61076 Z26 -1.17167 0.00012 0.00000 -0.00045 0.00137 -1.17030 X27 -7.68558 0.00013 0.00000 0.01361 0.01512 -7.67046 Y27 -3.97032 0.00014 0.00000 0.02009 0.01950 -3.95083 Z27 0.69799 0.00007 0.00000 0.05745 0.05760 0.75559 X28 -7.67141 -0.00002 0.00000 0.02355 0.02547 -7.64593 Y28 -5.48667 -0.00007 0.00000 0.03387 0.03192 -5.45475 Z28 2.09030 0.00003 0.00000 0.07317 0.07185 2.16215 X29 -9.12092 -0.00002 0.00000 0.01885 0.02115 -9.09977 Y29 -2.60773 0.00000 0.00000 0.02687 0.02619 -2.58154 Z29 1.26353 0.00000 0.00000 0.05491 0.05729 1.32082 X30 -8.21255 0.00000 0.00000 -0.00118 -0.00110 -8.21365 Y30 -4.74576 -0.00004 0.00000 0.00155 0.00288 -4.74288 Z30 -1.13857 -0.00014 0.00000 0.06849 0.06822 -1.07035 X31 -7.61132 -0.00001 0.00000 0.00077 0.00333 -7.60799 Y31 3.26218 -0.00005 0.00000 -0.00142 -0.00018 3.26201 Z31 -1.11819 0.00004 0.00000 -0.06357 -0.05655 -1.17474 X32 -9.29230 0.00000 0.00000 -0.00595 -0.00329 -9.29559 Y32 2.26445 0.00000 0.00000 0.00741 0.00858 2.27303 Z32 -0.47677 -0.00001 0.00000 -0.06770 -0.06054 -0.53731 X33 -7.66350 0.00000 0.00000 -0.00510 -0.00146 -7.66496 Y33 5.18371 0.00002 0.00000 0.00763 0.00820 5.19190 Z33 -0.37808 0.00002 0.00000 -0.08711 -0.07819 -0.45627 X34 -7.64623 -0.00001 0.00000 0.01957 0.02083 -7.62540 Y34 3.35100 0.00001 0.00000 -0.02546 -0.02224 3.32876 Z34 -3.17725 -0.00007 0.00000 -0.06520 -0.05810 -3.23535 X35 -2.90657 0.00017 0.00000 0.00717 0.00805 -2.89852 Y35 -6.65536 0.00018 0.00000 0.01658 0.01411 -6.64125 Z35 1.09658 0.00011 0.00000 0.03448 0.02898 1.12556 X36 -4.25859 -0.00021 0.00000 0.00484 0.00508 -4.25351 Y36 -7.75951 -0.00007 0.00000 0.01408 0.01248 -7.74703 Z36 0.62624 -0.00010 0.00000 0.04326 0.03757 0.66381 X37 2.11890 0.00001 0.00000 0.01260 0.01596 2.13486 Y37 6.56425 0.00000 0.00000 -0.00155 -0.00304 6.56121 Z37 -1.62665 0.00001 0.00000 0.04983 0.05378 -1.57287 X38 2.39938 -0.00001 0.00000 0.00658 0.00728 2.40666 Y38 -6.17309 0.00002 0.00000 -0.01146 -0.01514 -6.18823 Z38 0.65847 -0.00002 0.00000 -0.03619 -0.04465 0.61382 X39 5.58386 -0.00001 0.00000 0.02555 0.02817 5.61203 Y39 -1.69255 0.00001 0.00000 -0.02315 -0.02859 -1.72114 Z39 1.43625 -0.00001 0.00000 -0.03711 -0.04333 1.39291 X40 -0.82496 0.00054 0.00000 -0.03013 -0.02426 -0.84923 Y40 5.02342 0.00009 0.00000 -0.01897 -0.02401 4.99941 Z40 3.11364 0.00028 0.00000 0.00722 0.01158 3.12522 X41 0.26267 0.00019 0.00000 -0.03303 -0.02594 0.23673 Y41 4.17926 -0.00054 0.00000 -0.01332 -0.02094 4.15832 Z41 5.44269 -0.00013 0.00000 0.00939 0.01226 5.45495 X42 2.28588 -0.00090 0.00000 -0.02471 -0.01783 2.26805 Y42 3.82994 0.00015 0.00000 0.03816 0.03007 3.86001 Z42 5.24052 0.00008 0.00000 0.02651 0.02779 5.26832 X43 -0.06029 0.00008 0.00000 -0.08227 -0.07379 -0.13408 Y43 5.59145 -0.00010 0.00000 -0.03567 -0.04459 5.54686 Z43 6.90208 -0.00007 0.00000 0.02027 0.02470 6.92678 X44 -0.69986 0.00045 0.00000 0.00491 0.01176 -0.68810 Y44 2.43687 0.00087 0.00000 -0.04018 -0.04798 2.38890 Z44 5.96027 -0.00036 0.00000 -0.01775 -0.01599 5.94429 X45 -0.09353 -0.00021 0.00000 -0.04436 -0.03828 -0.13182 Y45 6.61917 -0.00043 0.00000 -0.01117 -0.01598 6.60319 Z45 2.63387 0.00021 0.00000 0.01333 0.01878 2.65264 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.078193 0.001800 NO RMS Displacement 0.025551 0.001200 NO Predicted change in Energy=-4.121378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269595 1.305990 0.074531 2 6 0 -1.519599 1.716294 -0.609194 3 1 0 -1.391384 1.556099 -1.682143 4 1 0 -1.627939 2.793641 -0.485312 5 6 0 -2.785041 1.004769 -0.127475 6 1 0 -2.788122 0.993105 0.966931 7 6 0 -2.709963 -1.399063 0.297309 8 1 0 -2.424439 -1.026546 1.288176 9 6 0 -1.596076 -2.341885 -0.191441 10 1 0 -1.776946 -2.581998 -1.245353 11 6 0 -0.213685 -1.719034 -0.058795 12 6 0 0.961242 -2.597645 -0.462559 13 1 0 0.706307 -3.185834 -1.346838 14 6 0 2.021612 -1.576660 -0.850474 15 1 0 2.801956 -1.970660 -1.489989 16 6 0 1.174604 -0.530014 -1.560320 17 1 0 1.041356 -0.902668 -2.579406 18 6 0 1.562856 0.933162 -1.637588 19 1 0 1.080356 1.366739 -2.512162 20 1 0 2.637024 1.055333 -1.759334 21 6 0 1.100013 1.726565 -0.402388 22 1 0 1.806375 1.613180 0.411756 23 8 0 -0.101449 -0.565908 -0.910849 24 1 0 -0.082507 -1.395764 0.981551 25 1 0 -0.301574 0.623062 0.903921 26 8 0 -2.796831 -0.323198 -0.619297 27 6 0 -4.059033 -2.090688 0.399842 28 1 0 -4.046053 -2.886529 1.144163 29 1 0 -4.815390 -1.366095 0.698949 30 1 0 -4.346477 -2.509825 -0.566404 31 6 0 -4.025973 1.726181 -0.621646 32 1 0 -4.919013 1.202835 -0.284335 33 1 0 -4.056122 2.747438 -0.241449 34 1 0 -4.035188 1.761505 -1.712074 35 8 0 -1.533831 -3.514397 0.595622 36 1 0 -2.250860 -4.099554 0.351271 37 17 0 1.129722 3.472045 -0.832328 38 1 0 1.273550 -3.274671 0.324821 39 35 0 2.969758 -0.910789 0.737099 40 8 0 -0.449391 2.645575 1.653795 41 6 0 0.125274 2.200487 2.886633 42 1 0 1.200201 2.042630 2.787873 43 1 0 -0.070952 2.935272 3.665495 44 1 0 -0.364125 1.264149 3.145581 45 1 0 -0.069755 3.494255 1.403719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482680 0.000000 3 H 2.099254 1.092392 0.000000 4 H 2.090844 1.089844 1.737777 0.000000 5 C 2.541458 1.529596 2.159453 2.160323 0.000000 6 H 2.690214 2.148563 3.047201 2.587850 1.094473 7 C 3.649978 3.456033 3.793398 4.400232 2.442230 8 H 3.399561 3.455708 4.069405 4.286432 2.502068 9 C 3.890666 4.080341 4.178322 5.144026 3.552158 10 H 4.373860 4.352728 4.178911 5.431147 3.889833 11 C 3.028477 3.716158 3.840408 4.748291 3.746424 12 C 4.128170 4.978569 4.927051 5.980831 5.208100 13 H 4.811357 5.434118 5.196024 6.476500 5.589053 14 C 3.796700 4.841688 4.706845 5.705444 5.503673 15 H 4.755900 5.748502 5.482614 6.582698 6.474887 16 C 2.851203 3.634456 3.309230 4.478456 4.481896 17 H 3.693257 4.159230 3.573352 5.017277 4.928651 18 C 2.535395 3.342517 3.019531 3.869146 4.603235 19 H 2.918397 3.240871 2.614247 3.671380 4.556210 20 H 3.445914 4.363165 4.060147 4.778572 5.662536 21 C 1.510020 2.627783 2.806045 2.930400 3.961087 22 H 2.125497 3.480672 3.822739 3.740686 4.662836 23 O 2.122085 2.703810 2.600334 3.714541 3.206613 24 H 2.856074 3.778969 4.185919 4.700124 3.781030 25 H 1.074849 2.228959 2.957358 2.898383 2.716080 26 O 3.085867 2.406440 2.576176 3.331508 1.416166 27 C 5.099322 4.686148 4.974944 5.527240 3.388653 28 H 5.743080 5.535631 5.896798 6.384889 4.283622 29 H 5.309820 4.698361 5.092410 5.372683 3.228977 30 H 5.620695 5.084600 5.148708 5.960183 3.870803 31 C 3.843384 2.506424 2.845108 2.628427 1.518075 32 H 4.664388 3.453287 3.810883 3.660905 2.148877 33 H 4.063915 2.762687 3.255105 2.440835 2.159984 34 H 4.192749 2.747104 2.651941 2.892249 2.155568 35 O 5.010585 5.367673 5.560435 6.400674 4.744604 36 H 5.763844 5.939808 6.071234 6.971659 5.154479 37 Cl 2.733546 3.186119 3.278567 2.861004 4.680773 38 H 4.840082 5.795153 5.870785 6.774906 5.915263 39 Br 3.980767 5.372932 5.563975 6.029585 6.126546 40 O 2.078675 2.670211 3.633564 2.446769 3.364585 41 C 2.977241 3.893694 4.856871 3.846505 4.357123 42 H 3.172564 4.363928 5.189804 4.390459 5.045648 43 H 3.948296 4.675195 5.678282 4.435478 5.047746 44 H 3.072789 3.954477 4.944432 4.137627 4.079339 45 H 2.568109 3.052050 3.876299 2.547005 3.989345 6 7 8 9 10 6 H 0.000000 7 C 2.485351 0.000000 8 H 2.077126 1.096408 0.000000 9 C 3.726253 1.539005 2.146059 0.000000 10 H 4.324123 2.156307 3.042605 1.095946 0.000000 11 C 3.877568 2.541770 2.679795 1.522019 2.143924 12 C 5.384669 3.935956 4.122652 2.584336 2.847927 13 H 5.918453 4.191261 4.626813 2.710749 2.557629 14 C 5.748060 4.872038 4.964254 3.756003 3.949136 15 H 6.787439 5.822578 5.993727 4.600730 4.626005 16 C 4.940656 4.392709 4.616664 3.582370 3.608530 17 H 5.552960 4.753346 5.194736 3.837938 3.541564 18 C 5.071304 5.238329 5.319688 4.774529 4.864615 19 H 5.216207 5.468941 5.696839 5.128638 5.036021 20 H 6.071952 6.232505 6.264180 5.649647 5.742603 21 C 4.186954 4.977454 4.781149 4.885251 5.248923 22 H 4.669274 5.429919 5.063206 5.251958 5.760705 23 O 3.629709 2.993015 3.231746 2.430134 2.642689 24 H 3.609330 2.715092 2.390604 2.135871 3.039305 25 H 2.514721 3.202704 2.715772 3.415621 4.131406 26 O 2.061274 1.416051 2.066841 2.387461 2.556225 27 C 3.383280 1.519488 2.143229 2.545363 2.855866 28 H 4.082324 2.171371 2.471823 2.843038 3.309286 29 H 3.122091 2.143647 2.485785 3.479791 3.806688 30 H 4.129178 2.158233 3.055129 2.780919 2.658697 31 C 2.143187 3.513333 3.713467 4.758007 4.899748 32 H 2.479990 3.462382 3.696732 4.859587 5.012095 33 H 2.479050 4.392707 4.386923 5.652922 5.882631 34 H 3.053307 3.972787 4.401050 5.009930 4.917672 35 O 4.693474 2.438630 2.731706 1.413551 2.077898 36 H 5.157796 2.739769 3.217343 1.952608 2.253170 37 Cl 4.973125 6.304519 6.112767 6.453099 6.728354 38 H 5.926499 4.403071 4.433649 3.061269 3.500109 39 Br 6.068839 5.717610 5.423509 4.874121 5.408720 40 O 2.944843 4.827975 4.185566 5.440086 6.123314 41 C 3.692005 5.263073 4.412465 5.750716 6.600296 42 H 4.508220 5.773867 4.980657 5.993283 6.820373 43 H 4.293864 6.090609 5.185224 6.711955 7.580706 44 H 3.270434 4.550638 3.597517 5.065264 6.005764 45 H 3.719685 5.669163 5.098582 6.239770 6.844920 11 12 13 14 15 11 C 0.000000 12 C 1.521656 0.000000 13 H 2.157995 1.092203 0.000000 14 C 2.375622 1.522259 2.136783 0.000000 15 H 3.347495 2.199307 2.426702 1.083122 0.000000 16 C 2.365521 2.350681 2.705227 1.522094 2.174553 17 H 2.931734 2.713007 2.616167 2.098659 2.329624 18 C 3.561296 3.769514 4.217148 2.670059 3.160592 19 H 4.149163 4.464460 4.714214 3.508670 3.891912 20 H 4.326140 4.223047 4.678175 2.851692 3.042431 21 C 3.703513 4.326855 5.017833 3.458529 4.212952 22 H 3.925011 4.382890 5.228129 3.437242 4.177527 23 O 1.438156 2.336286 2.776071 2.352159 3.276965 24 H 1.097284 2.149275 3.041048 2.795775 3.841764 25 H 2.533764 3.719533 4.537557 3.648818 4.700011 26 O 2.989174 4.395542 4.582136 4.984175 5.900733 27 C 3.890395 5.118974 5.192176 6.229105 7.117516 28 H 4.182965 5.266689 5.373974 6.520038 7.394106 29 H 4.677011 6.019576 6.163265 7.013533 7.948642 30 H 4.238276 5.309461 5.157198 6.442364 7.227988 31 C 5.169124 6.602506 6.859174 6.894519 7.812891 32 H 5.543311 7.003771 7.213429 7.497892 8.434337 33 H 5.894663 7.334353 7.688064 7.483821 8.417395 34 H 5.426912 6.747429 6.862313 6.969256 7.792620 35 O 2.322580 2.861044 2.983173 4.299674 5.052915 36 H 3.159922 3.638083 3.530339 5.105213 5.783890 37 Cl 5.417601 6.083277 6.691140 5.126911 5.731660 38 H 2.186100 1.084374 1.767512 2.196396 2.707398 39 Br 3.379499 2.884233 3.826464 1.965389 2.472126 40 O 4.694500 5.827538 6.659186 5.495861 6.462528 41 C 4.914579 5.910838 6.875487 5.641712 6.611953 42 H 4.924704 5.670499 6.684055 5.197263 6.080479 43 H 5.962656 6.979930 7.949562 6.717911 7.674685 44 H 4.380644 5.448736 6.413267 5.452559 6.478933 45 H 5.416461 6.454239 7.265771 5.930378 6.818033 16 17 18 19 20 16 C 0.000000 17 H 1.093235 0.000000 18 C 1.515783 2.128205 0.000000 19 H 2.124279 2.270738 1.088887 0.000000 20 H 2.166012 2.655644 1.087927 1.756969 0.000000 21 C 2.537424 3.414047 1.539296 2.140329 2.157373 22 H 2.980185 3.982687 2.172909 3.022769 2.390565 23 O 1.432275 2.050243 2.354840 2.774165 3.293567 24 H 2.964955 3.766514 3.871822 4.603228 4.573421 25 H 3.095346 4.032974 3.167259 3.759309 3.989378 26 O 4.086636 4.348505 4.649971 4.633725 5.720735 27 C 5.802490 6.025054 6.700777 6.844478 7.706923 28 H 6.334244 6.609267 7.334033 7.598624 8.284449 29 H 6.456265 6.727842 7.171333 7.248410 8.212487 30 H 5.948938 5.971925 6.922559 6.947248 7.931124 31 C 5.746088 6.035023 5.735506 5.456908 6.792636 32 H 6.462436 6.725065 6.627114 6.401758 7.700070 33 H 6.312020 6.691308 6.067430 5.783241 7.068620 34 H 5.693507 5.798395 5.659488 5.192762 6.709645 35 O 4.570585 4.851136 5.861526 6.349629 6.619992 36 H 5.303734 5.444964 6.620289 7.012603 7.410730 37 Cl 4.067981 4.711497 2.698513 2.693806 2.995296 38 H 3.331169 3.756973 4.651946 5.443205 4.995167 39 Br 2.940357 3.836405 3.319438 4.394845 3.195078 40 O 4.801277 5.721219 4.220746 4.618522 4.868704 41 C 5.322793 6.351879 4.913382 5.545656 5.404190 42 H 5.052320 6.124353 4.576804 5.344302 4.869939 43 H 6.392868 7.413892 5.899191 6.476824 6.347918 44 H 5.266138 6.280601 5.167351 5.840129 5.754015 45 H 5.150602 6.035958 4.298158 4.602521 4.824924 21 22 23 24 25 21 C 0.000000 22 H 1.083805 0.000000 23 O 2.637702 3.183944 0.000000 24 H 3.614219 3.598095 2.066446 0.000000 25 H 2.211019 2.380338 2.178781 2.032161 0.000000 26 O 4.408398 5.099229 2.721947 3.328764 3.072769 27 C 6.467669 6.936987 4.439069 4.078487 4.662299 28 H 7.081981 7.418539 5.016798 4.237750 5.137711 29 H 6.765314 7.266797 5.045095 4.741406 4.936932 30 H 6.902040 7.470848 4.681637 4.671053 5.323353 31 C 5.130673 5.924270 4.554030 5.278987 4.173173 32 H 6.042922 6.773756 5.170096 5.634445 4.803002 33 H 5.258689 6.006837 5.202479 5.869537 4.463348 34 H 5.299697 6.217437 4.640379 5.731287 4.698868 35 O 5.949861 6.122323 3.607598 2.596900 4.328058 36 H 6.763136 7.007150 4.324300 3.522710 5.138895 37 Cl 1.797897 2.336875 4.222204 5.334344 3.630409 38 H 5.056808 4.917575 3.279466 2.408418 4.243665 39 Br 3.427829 2.798165 3.502426 3.100206 3.616924 40 O 2.733701 2.774344 4.124570 4.113263 2.162109 41 C 3.463001 3.048942 4.703744 4.074989 2.569361 42 H 3.207444 2.489539 4.709490 4.090317 2.796386 43 H 4.402249 3.982349 5.762127 5.095249 3.609126 44 H 3.865955 3.508090 4.457884 3.440562 2.332369 45 H 2.784799 2.835895 4.673666 4.908225 2.923574 26 27 28 29 30 26 O 0.000000 27 C 2.399128 0.000000 28 H 3.352762 1.089746 0.000000 29 H 2.626783 1.089301 1.761198 0.000000 30 H 2.680585 1.091756 1.777132 1.768931 0.000000 31 C 2.389717 3.951331 4.939188 3.453884 4.248473 32 H 2.635267 3.472025 4.418774 2.752632 3.767122 33 H 3.340267 4.880442 5.801862 4.287422 5.275293 34 H 2.659638 4.393193 5.455496 4.025373 4.433252 35 O 3.640735 2.905498 2.646956 3.923584 3.204754 36 H 3.937124 2.703218 2.307125 3.764239 2.785852 37 Cl 5.465077 7.706193 8.433661 7.816442 8.114323 38 H 5.115716 5.462955 5.396309 6.392013 5.741426 39 Br 5.953034 7.135110 7.300059 7.798544 7.601535 40 O 4.414866 6.085564 6.618148 6.005595 6.833353 41 C 5.215289 6.488970 6.805433 6.474306 7.355751 42 H 5.760401 7.102573 7.383873 7.222904 7.920963 43 H 6.033862 7.199274 7.486783 7.057751 8.114072 44 H 4.755212 5.696170 5.898339 5.719961 6.624261 45 H 5.109060 6.936404 7.522814 6.829404 7.630250 31 32 33 34 35 31 C 0.000000 32 H 1.088664 0.000000 33 H 1.090149 1.769807 0.000000 34 H 1.091039 1.769660 1.770661 0.000000 35 O 5.929264 5.872483 6.802442 6.278327 0.000000 36 H 6.167396 5.969787 7.105742 6.464768 0.957207 37 Cl 5.447350 6.483579 5.269456 5.511461 7.612091 38 H 7.347738 7.665961 8.061752 7.595703 2.830581 39 Br 7.598687 8.230640 7.981426 7.887260 5.203951 40 O 4.337610 5.080883 4.075639 4.996859 6.343579 41 C 5.455808 6.041124 5.250536 6.216934 6.376619 42 H 6.248028 6.898442 6.107575 6.909259 6.569737 43 H 5.956817 6.488928 5.584002 6.783152 7.291253 44 H 5.273955 5.702200 5.225223 6.109082 5.541210 45 H 4.783289 5.622761 4.376692 5.332472 7.205398 36 37 38 39 40 36 H 0.000000 37 Cl 8.376058 0.000000 38 H 3.619751 6.846740 0.000000 39 Br 6.129595 5.005803 2.938543 0.000000 40 O 7.102015 3.058997 6.307456 5.017831 0.000000 41 C 7.194761 4.056654 6.152948 4.731979 1.431164 42 H 7.454748 3.892820 5.860519 4.007454 2.090653 43 H 8.076190 4.686166 7.178521 5.710832 2.067384 44 H 6.335396 4.788543 5.589235 4.652517 2.034953 45 H 7.970621 2.537547 6.984758 5.393277 0.962767 41 42 43 44 45 41 C 0.000000 42 H 1.090936 0.000000 43 H 1.088595 1.784057 0.000000 44 H 1.087794 1.783565 1.774518 0.000000 45 H 1.977601 2.374002 2.329827 2.845015 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067369 1.309181 0.075976 2 6 0 -1.268908 1.892883 -0.567403 3 1 0 -1.195518 1.726334 -1.644527 4 1 0 -1.224830 2.973757 -0.435003 5 6 0 -2.605207 1.356959 -0.050922 6 1 0 -2.577627 1.335951 1.043001 7 6 0 -2.847915 -1.038258 0.359590 8 1 0 -2.484961 -0.717288 1.343132 9 6 0 -1.888682 -2.120230 -0.167422 10 1 0 -2.131720 -2.323804 -1.216511 11 6 0 -0.430653 -1.693694 -0.073820 12 6 0 0.600323 -2.721185 -0.517428 13 1 0 0.241228 -3.260937 -1.396419 14 6 0 1.778764 -1.851501 -0.932396 15 1 0 2.478550 -2.342824 -1.597269 16 6 0 1.062710 -0.692403 -1.611017 17 1 0 0.849679 -1.034098 -2.627395 18 6 0 1.645445 0.704492 -1.692880 19 1 0 1.201398 1.207909 -2.550241 20 1 0 2.722164 0.679569 -1.846632 21 6 0 1.332321 1.542604 -0.440301 22 1 0 2.040136 1.326254 0.351421 23 8 0 -0.186530 -0.559144 -0.923228 24 1 0 -0.225815 -1.400825 0.963629 25 1 0 -0.168233 0.629603 0.902596 26 8 0 -2.813422 0.047598 -0.548664 27 6 0 -4.275454 -1.539601 0.499705 28 1 0 -4.349789 -2.336412 1.239376 29 1 0 -4.916192 -0.721023 0.825222 30 1 0 -4.645975 -1.906710 -0.459397 31 6 0 -3.749530 2.245874 -0.503587 32 1 0 -4.695561 1.846677 -0.141847 33 1 0 -3.628175 3.258172 -0.117646 34 1 0 -3.785924 2.291966 -1.593045 35 8 0 -1.964619 -3.297280 0.611625 36 1 0 -2.761982 -3.776549 0.386324 37 17 0 1.588371 3.271395 -0.862382 38 1 0 0.839916 -3.441666 0.256762 39 35 0 2.855583 -1.336039 0.628858 40 8 0 -0.015230 2.646461 1.666527 41 6 0 0.529044 2.115794 2.879123 42 1 0 1.568801 1.813178 2.746949 43 1 0 0.458429 2.863464 3.667185 44 1 0 -0.076262 1.252963 3.148238 45 1 0 0.469640 3.437408 1.409187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2785263 0.2282624 0.1552686 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2531.8177972703 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2531.7710086936 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.51D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000169 0.001043 -0.008962 Ang= -1.03 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 786. Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 2765 1339. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 2552. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72700055 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042866 -0.000006129 0.000003521 2 6 0.000034023 0.000000194 0.000029329 3 1 -0.000005172 -0.000005713 -0.000035646 4 1 -0.000021547 0.000001655 0.000015833 5 6 -0.000012741 -0.000026713 0.000037155 6 1 -0.000023018 0.000023312 -0.000013672 7 6 -0.000111915 -0.000011707 -0.000011762 8 1 -0.000072908 -0.000069525 -0.000142414 9 6 0.000018513 -0.000021777 -0.000033654 10 1 0.000037357 0.000042390 0.000154843 11 6 0.000021936 -0.000061465 0.000055941 12 6 -0.000101904 -0.000050070 0.000033528 13 1 0.000020269 0.000073181 0.000143792 14 6 0.000029811 0.000023272 -0.000034086 15 1 -0.000108987 0.000067950 0.000121642 16 6 -0.000002709 0.000034314 -0.000026665 17 1 0.000009339 0.000034920 0.000153362 18 6 -0.000048404 0.000038389 -0.000001182 19 1 0.000045303 -0.000049143 0.000054337 20 1 0.000030257 0.000021036 -0.000004944 21 6 0.000140905 0.000006077 0.000040839 22 1 -0.000125789 0.000068924 -0.000160620 23 8 0.000152815 -0.000023857 0.000028003 24 1 -0.000005093 -0.000050527 -0.000153969 25 1 -0.000092149 -0.000003198 -0.000079767 26 8 -0.000108286 -0.000041124 0.000107284 27 6 0.000159573 -0.000042354 -0.000144508 28 1 0.000052518 0.000136662 -0.000147762 29 1 0.000019346 -0.000003557 -0.000041836 30 1 0.000004213 0.000059280 0.000215995 31 6 0.000002276 0.000033712 -0.000024584 32 1 -0.000002833 -0.000019217 0.000000310 33 1 0.000010311 -0.000080927 0.000002940 34 1 0.000034472 -0.000016899 0.000103217 35 8 -0.000233599 -0.000202660 -0.000169156 36 1 0.000223269 0.000199638 0.000116138 37 17 0.000058058 -0.000118368 0.000023041 38 1 -0.000059564 0.000082327 -0.000088050 39 35 -0.000066807 -0.000088780 -0.000073424 40 8 0.000191673 0.000133076 0.000119986 41 6 0.000052966 -0.000149644 0.000092560 42 1 -0.000435651 0.000033064 0.000022113 43 1 0.000098244 -0.000260329 -0.000293757 44 1 0.000282255 0.000532267 -0.000090412 45 1 -0.000047760 -0.000241955 0.000096163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532267 RMS 0.000112426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 64 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 9 10 11 12 45 46 49 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05302 0.00011 0.00027 0.00061 0.00090 Eigenvalues --- 0.00109 0.00188 0.00218 0.00294 0.00338 Eigenvalues --- 0.00347 0.00415 0.00452 0.00548 0.00597 Eigenvalues --- 0.00781 0.00851 0.00932 0.01070 0.01252 Eigenvalues --- 0.01370 0.01572 0.01767 0.01886 0.02168 Eigenvalues --- 0.02393 0.02589 0.02645 0.02864 0.03161 Eigenvalues --- 0.03215 0.03332 0.04050 0.04122 0.04251 Eigenvalues --- 0.04604 0.04916 0.04975 0.05038 0.05187 Eigenvalues --- 0.05380 0.05576 0.05667 0.05762 0.05927 Eigenvalues --- 0.06145 0.06149 0.06338 0.06432 0.06501 Eigenvalues --- 0.06848 0.07112 0.07402 0.07956 0.08259 Eigenvalues --- 0.09073 0.09297 0.09598 0.09896 0.10092 Eigenvalues --- 0.10528 0.10807 0.11241 0.11329 0.11791 Eigenvalues --- 0.12756 0.13050 0.13427 0.13445 0.14107 Eigenvalues --- 0.14857 0.14953 0.15839 0.16224 0.17504 Eigenvalues --- 0.18171 0.18539 0.19173 0.19289 0.19625 Eigenvalues --- 0.20967 0.23656 0.24147 0.25431 0.27695 Eigenvalues --- 0.29748 0.31019 0.32370 0.34582 0.35918 Eigenvalues --- 0.38183 0.40631 0.44460 0.49090 0.49861 Eigenvalues --- 0.51502 0.53053 0.57167 0.58531 0.61203 Eigenvalues --- 0.63555 0.65959 0.67489 0.68463 0.72858 Eigenvalues --- 0.73209 0.73543 0.75731 0.76757 0.78932 Eigenvalues --- 0.80989 0.81010 0.81994 0.83614 0.84032 Eigenvalues --- 0.84203 0.84889 0.85432 0.86240 0.87440 Eigenvalues --- 0.87831 0.89085 0.91098 0.92021 0.93013 Eigenvalues --- 0.95586 0.98911 1.18564 1.20374 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54340 0.45150 -0.26622 -0.21820 -0.21156 Z43 Z45 X4 Z23 Z3 1 -0.19497 -0.16270 -0.14735 -0.13782 0.13149 RFO step: Lambda0=1.750915535D-08 Lambda=-3.94259103D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 TrRot= -0.003134 0.001127 0.002455 -0.650952 -0.001043 0.651123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50946 -0.00004 0.00000 0.00412 0.00045 -0.50901 Y1 2.46796 -0.00001 0.00000 0.00399 0.00512 2.47309 Z1 0.14084 0.00000 0.00000 0.00307 0.00354 0.14439 X2 -2.87163 0.00003 0.00000 -0.00414 -0.00689 -2.87852 Y2 3.24333 0.00000 0.00000 -0.00174 -0.00183 3.24150 Z2 -1.15121 0.00003 0.00000 0.01462 0.01264 -1.13857 X3 -2.62933 -0.00001 0.00000 -0.01076 -0.01177 -2.64110 Y3 2.94060 -0.00001 0.00000 0.00406 0.00273 2.94333 Z3 -3.17879 -0.00004 0.00000 0.01274 0.01114 -3.16765 X4 -3.07636 -0.00002 0.00000 -0.00999 -0.01328 -3.08964 Y4 5.27922 0.00000 0.00000 -0.00292 -0.00289 5.27633 Z4 -0.91711 0.00002 0.00000 0.01984 0.01640 -0.90071 X5 -5.26297 -0.00001 0.00000 0.00200 -0.00127 -5.26424 Y5 1.89874 -0.00003 0.00000 -0.01033 -0.01024 1.88849 Z5 -0.24089 0.00004 0.00000 0.01919 0.01608 -0.22481 X6 -5.26879 -0.00002 0.00000 0.01445 0.00947 -5.25932 Y6 1.87670 0.00002 0.00000 -0.02838 -0.02699 1.84971 Z6 1.82723 -0.00001 0.00000 0.01904 0.01596 1.84320 X7 -5.12109 -0.00011 0.00000 -0.01443 -0.01756 -5.13865 Y7 -2.64385 -0.00001 0.00000 -0.01813 -0.01754 -2.66139 Z7 0.56183 -0.00001 0.00000 -0.02206 -0.02218 0.53965 X8 -4.58153 -0.00007 0.00000 -0.02958 -0.03439 -4.61592 Y8 -1.93989 -0.00007 0.00000 -0.03544 -0.03358 -1.97347 Z8 2.43430 -0.00014 0.00000 -0.01190 -0.01202 2.42228 X9 -3.01615 0.00002 0.00000 -0.00520 -0.00726 -3.02341 Y9 -4.42552 -0.00002 0.00000 -0.00727 -0.00690 -4.43242 Z9 -0.36177 -0.00003 0.00000 -0.02042 -0.01767 -0.37944 X10 -3.35794 0.00004 0.00000 0.00899 0.00867 -3.34927 Y10 -4.87927 0.00004 0.00000 0.00495 0.00400 -4.87527 Z10 -2.35338 0.00015 0.00000 -0.02508 -0.02232 -2.37569 X11 -0.40381 0.00002 0.00000 -0.01062 -0.01310 -0.41691 Y11 -3.24850 -0.00006 0.00000 -0.00184 -0.00085 -3.24935 Z11 -0.11111 0.00006 0.00000 0.00267 0.00683 -0.10427 X12 1.81648 -0.00010 0.00000 -0.00212 -0.00371 1.81277 Y12 -4.90884 -0.00005 0.00000 0.00187 0.00277 -4.90607 Z12 -0.87411 0.00003 0.00000 0.02108 0.02814 -0.84597 X13 1.33473 0.00002 0.00000 0.01141 0.01141 1.34613 Y13 -6.02035 0.00007 0.00000 -0.00313 -0.00337 -6.02372 Z13 -2.54515 0.00014 0.00000 0.02127 0.02865 -2.51650 X14 3.82029 0.00003 0.00000 -0.00173 -0.00305 3.81725 Y14 -2.97946 0.00002 0.00000 0.00448 0.00526 -2.97419 Z14 -1.60716 -0.00003 0.00000 0.02936 0.03687 -1.57030 X15 5.29493 -0.00011 0.00000 0.00869 0.00849 5.30342 Y15 -3.72401 0.00007 0.00000 0.00513 0.00542 -3.71859 Z15 -2.81567 0.00012 0.00000 0.04261 0.05182 -2.76386 X16 2.21968 0.00000 0.00000 0.00168 0.00115 2.22083 Y16 -1.00158 0.00003 0.00000 -0.00523 -0.00558 -1.00716 Z16 -2.94858 -0.00003 0.00000 0.01286 0.01779 -2.93078 X17 1.96788 0.00001 0.00000 0.00951 0.01071 1.97858 Y17 -1.70580 0.00003 0.00000 -0.01782 -0.01942 -1.72522 Z17 -4.87437 0.00015 0.00000 0.01685 0.02204 -4.85233 X18 2.95337 -0.00005 0.00000 -0.00274 -0.00361 2.94976 Y18 1.76342 0.00004 0.00000 -0.00571 -0.00604 1.75738 Z18 -3.09459 0.00000 0.00000 -0.00350 0.00030 -3.09429 X19 2.04158 0.00005 0.00000 -0.00656 -0.00619 2.03539 Y19 2.58276 -0.00005 0.00000 -0.01776 -0.01929 2.56348 Z19 -4.74730 0.00005 0.00000 -0.00696 -0.00443 -4.75173 X20 4.98325 0.00003 0.00000 -0.00349 -0.00420 4.97905 Y20 1.99429 0.00002 0.00000 -0.00323 -0.00336 1.99094 Z20 -3.32466 0.00000 0.00000 -0.00755 -0.00222 -3.32688 X21 2.07872 0.00014 0.00000 -0.00236 -0.00541 2.07331 Y21 3.26273 0.00001 0.00000 0.00704 0.00803 3.27077 Z21 -0.76040 0.00004 0.00000 -0.01217 -0.01006 -0.77046 X22 3.41355 -0.00013 0.00000 0.00359 -0.00071 3.41285 Y22 3.04847 0.00007 0.00000 0.02289 0.02509 3.07355 Z22 0.77811 -0.00016 0.00000 -0.01603 -0.01269 0.76542 X23 -0.19171 0.00015 0.00000 -0.00143 -0.00296 -0.19467 Y23 -1.06941 -0.00002 0.00000 -0.00037 -0.00037 -1.06978 Z23 -1.72125 0.00003 0.00000 0.00565 0.00862 -1.71264 X24 -0.15592 -0.00001 0.00000 -0.02817 -0.03239 -0.18831 Y24 -2.63761 -0.00005 0.00000 -0.00158 0.00069 -2.63692 Z24 1.85486 -0.00015 0.00000 0.00377 0.00774 1.86261 X25 -0.56989 -0.00009 0.00000 0.01423 0.00947 -0.56042 Y25 1.17742 0.00000 0.00000 0.00693 0.00904 1.18646 Z25 1.70816 -0.00008 0.00000 0.00626 0.00750 1.71566 X26 -5.28524 -0.00011 0.00000 -0.00282 -0.00487 -5.29011 Y26 -0.61076 -0.00004 0.00000 -0.00180 -0.00233 -0.61308 Z26 -1.17030 0.00011 0.00000 -0.00322 -0.00476 -1.17507 X27 -7.67046 0.00016 0.00000 -0.01375 -0.01678 -7.68724 Y27 -3.95083 -0.00004 0.00000 -0.02212 -0.02187 -3.97270 Z27 0.75559 -0.00014 0.00000 -0.05609 -0.05750 0.69809 X28 -7.64593 0.00005 0.00000 -0.02424 -0.02817 -7.67410 Y28 -5.45475 0.00014 0.00000 -0.03481 -0.03367 -5.48842 Z28 2.16215 -0.00015 0.00000 -0.06994 -0.07038 2.09178 X29 -9.09977 0.00002 0.00000 -0.02002 -0.02376 -9.12353 Y29 -2.58154 0.00000 0.00000 -0.02901 -0.02865 -2.61019 Z29 1.32082 -0.00004 0.00000 -0.05598 -0.05944 1.26138 X30 -8.21365 0.00000 0.00000 0.00230 0.00093 -8.21273 Y30 -4.74288 0.00006 0.00000 -0.00603 -0.00703 -4.74991 Z30 -1.07035 0.00022 0.00000 -0.06705 -0.06840 -1.13875 X31 -7.60799 0.00000 0.00000 -0.00443 -0.00718 -7.61517 Y31 3.26201 0.00003 0.00000 -0.00258 -0.00347 3.25854 Z31 -1.17474 -0.00002 0.00000 0.04655 0.04063 -1.13411 X32 -9.29559 0.00000 0.00000 0.00013 -0.00298 -9.29857 Y32 2.27303 -0.00002 0.00000 -0.01174 -0.01252 2.26050 Z32 -0.53731 0.00000 0.00000 0.04443 0.03774 -0.49958 X33 -7.66496 0.00001 0.00000 -0.00274 -0.00644 -7.67140 Y33 5.19190 -0.00008 0.00000 -0.01089 -0.01132 5.18058 Z33 -0.45627 0.00000 0.00000 0.06822 0.06103 -0.39524 X34 -7.62540 0.00003 0.00000 -0.01498 -0.01604 -7.64144 Y34 3.32876 -0.00002 0.00000 0.01990 0.01770 3.34646 Z34 -3.23535 0.00010 0.00000 0.04758 0.04158 -3.19377 X35 -2.89852 -0.00023 0.00000 -0.00930 -0.01219 -2.91072 Y35 -6.64125 -0.00020 0.00000 -0.01652 -0.01521 -6.65645 Z35 1.12556 -0.00017 0.00000 -0.03422 -0.02997 1.09559 X36 -4.25351 0.00022 0.00000 -0.01183 -0.01415 -4.26766 Y36 -7.74703 0.00020 0.00000 -0.01046 -0.00967 -7.75671 Z36 0.66381 0.00012 0.00000 -0.04022 -0.03640 0.62741 X37 2.13486 0.00006 0.00000 -0.01593 -0.01885 2.11601 Y37 6.56121 -0.00012 0.00000 0.00120 0.00167 6.56288 Z37 -1.57287 0.00002 0.00000 -0.03442 -0.03435 -1.60723 X38 2.40666 -0.00006 0.00000 -0.00953 -0.01214 2.39452 Y38 -6.18823 0.00008 0.00000 0.00684 0.00879 -6.17945 Z38 0.61382 -0.00009 0.00000 0.02772 0.03607 0.64989 X39 5.61203 -0.00007 0.00000 -0.02829 -0.03232 5.57971 Y39 -1.72114 -0.00009 0.00000 0.01773 0.02072 -1.70042 Z39 1.39291 -0.00007 0.00000 0.03853 0.04670 1.43961 X40 -0.84923 0.00019 0.00000 0.02632 0.01973 -0.82950 Y40 4.99941 0.00013 0.00000 0.01183 0.01479 5.01420 Z40 3.12522 0.00012 0.00000 0.00013 -0.00127 3.12395 X41 0.23673 0.00005 0.00000 0.07084 0.06248 0.29921 Y41 4.15832 -0.00015 0.00000 0.02997 0.03459 4.19291 Z41 5.45495 0.00009 0.00000 -0.01586 -0.01580 5.43914 X42 2.26805 -0.00044 0.00000 0.06639 0.05826 2.32631 Y42 3.86001 0.00003 0.00000 0.03228 0.03711 3.89712 Z42 5.26832 0.00002 0.00000 -0.05122 -0.04929 5.21902 X43 -0.13408 0.00010 0.00000 0.09693 0.08711 -0.04697 Y43 5.54686 -0.00026 0.00000 0.03888 0.04436 5.59122 Z43 6.92678 -0.00029 0.00000 -0.01934 -0.02046 6.90633 X44 -0.68810 0.00028 0.00000 0.08444 0.07594 -0.61215 Y44 2.38890 0.00053 0.00000 0.03314 0.03792 2.42682 Z44 5.94429 -0.00009 0.00000 0.01273 0.01315 5.95744 X45 -0.13182 -0.00005 0.00000 0.00583 -0.00063 -0.13244 Y45 6.60319 -0.00024 0.00000 0.01540 0.01817 6.62135 Z45 2.65264 0.00010 0.00000 -0.01551 -0.01735 2.63530 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.087111 0.001800 NO RMS Displacement 0.025575 0.001200 NO Predicted change in Energy=-1.994348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269359 1.308702 0.076405 2 6 0 -1.523245 1.715326 -0.602507 3 1 0 -1.397610 1.557546 -1.676248 4 1 0 -1.634967 2.792112 -0.476634 5 6 0 -2.785715 0.999348 -0.118966 6 1 0 -2.783112 0.978824 0.975377 7 6 0 -2.719255 -1.408346 0.285571 8 1 0 -2.442637 -1.044314 1.281813 9 6 0 -1.599918 -2.345537 -0.200790 10 1 0 -1.772359 -2.579882 -1.257162 11 6 0 -0.220619 -1.719484 -0.055180 12 6 0 0.959278 -2.596179 -0.447667 13 1 0 0.712342 -3.187615 -1.331676 14 6 0 2.019999 -1.573875 -0.830965 15 1 0 2.806449 -1.967793 -1.462569 16 6 0 1.175214 -0.532965 -1.550905 17 1 0 1.047022 -0.912945 -2.567742 18 6 0 1.560947 0.929967 -1.637430 19 1 0 1.077081 1.356534 -2.514507 20 1 0 2.634799 1.053558 -1.760508 21 6 0 1.097150 1.730815 -0.407712 22 1 0 1.806001 1.626455 0.405043 23 8 0 -0.103014 -0.566101 -0.906289 24 1 0 -0.099647 -1.395397 0.985648 25 1 0 -0.296563 0.627849 0.907891 26 8 0 -2.799408 -0.324430 -0.621818 27 6 0 -4.067912 -2.102261 0.369413 28 1 0 -4.060959 -2.904348 1.106922 29 1 0 -4.827962 -1.381254 0.667494 30 1 0 -4.345987 -2.513546 -0.602601 31 6 0 -4.029774 1.724343 -0.600145 32 1 0 -4.920590 1.196208 -0.264364 33 1 0 -4.059529 2.741445 -0.209152 34 1 0 -4.043676 1.770869 -1.690070 35 8 0 -1.540285 -3.522444 0.579763 36 1 0 -2.258347 -4.104672 0.332010 37 17 0 1.119746 3.472928 -0.850508 38 1 0 1.267124 -3.270022 0.343907 39 35 0 2.952653 -0.899825 0.761809 40 8 0 -0.438950 2.653401 1.653124 41 6 0 0.158335 2.218792 2.878271 42 1 0 1.231030 2.062266 2.761788 43 1 0 -0.024854 2.958747 3.654670 44 1 0 -0.323938 1.284217 3.152540 45 1 0 -0.070086 3.503868 1.394539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482732 0.000000 3 H 2.099206 1.092519 0.000000 4 H 2.090752 1.089860 1.737690 0.000000 5 C 2.542817 1.529793 2.159525 2.160127 0.000000 6 H 2.689967 2.149283 3.047236 2.591252 1.094538 7 C 3.664436 3.460700 3.793678 4.404598 2.442347 8 H 3.422401 3.465769 4.075768 4.296817 2.501288 9 C 3.898806 4.081404 4.177554 5.145168 3.549798 10 H 4.377042 4.351947 4.175450 5.430140 3.890151 11 C 3.031435 3.714070 3.840845 4.746841 3.738427 12 C 4.127020 4.977547 4.931304 5.980354 5.202003 13 H 4.812826 5.437680 5.204534 6.480594 5.589073 14 C 3.791270 4.840002 4.711725 5.704926 5.497574 15 H 4.750206 5.749028 5.490700 6.584447 6.471592 16 C 2.850731 3.638125 3.317434 4.484118 4.481896 17 H 3.695956 4.168480 3.588079 5.029239 4.933887 18 C 2.535881 3.346654 3.024636 3.876713 4.604782 19 H 2.920277 3.247487 2.620530 3.683615 4.559319 20 H 3.445792 4.366719 4.064656 4.785583 5.663883 21 C 1.509932 2.627671 2.804110 2.931820 3.961699 22 H 2.125109 3.479502 3.820948 3.738499 4.663873 23 O 2.123262 2.704486 2.603592 3.716057 3.204277 24 H 2.857914 3.771666 4.182137 4.693688 3.764298 25 H 1.075020 2.229048 2.958786 2.896942 2.718148 26 O 3.091243 2.406152 2.572682 3.330141 1.416135 27 C 5.113660 4.689768 4.970857 5.530814 3.391537 28 H 5.760901 5.541076 5.894740 6.390833 4.285778 29 H 5.325985 4.703495 5.088908 5.377847 3.233660 30 H 5.629345 5.084410 5.139984 5.959489 3.874116 31 C 3.843332 2.506546 2.848527 2.624974 1.518168 32 H 4.665054 3.453372 3.812528 3.658864 2.148857 33 H 4.061981 2.764125 3.261871 2.439798 2.160008 34 H 4.192792 2.745624 2.654687 2.883963 2.155477 35 O 5.020816 5.369570 5.560237 6.403012 4.741933 36 H 5.772869 5.940207 6.069157 6.971953 5.150972 37 Cl 2.733615 3.183719 3.269192 2.862120 4.680424 38 H 4.837049 5.790988 5.872583 6.770885 5.904852 39 Br 3.965946 5.360414 5.559459 6.017508 6.108313 40 O 2.079187 2.672742 3.633820 2.446542 3.373944 41 C 2.976850 3.898333 4.858174 3.847079 4.374689 42 H 3.167066 4.361752 5.182726 4.385657 5.055965 43 H 3.947963 4.681328 5.680362 4.437106 5.069707 44 H 3.076717 3.965422 4.954258 4.142880 4.104175 45 H 2.568257 3.049385 3.870430 2.541012 3.992237 6 7 8 9 10 6 H 0.000000 7 C 2.485656 0.000000 8 H 2.074346 1.096145 0.000000 9 C 3.719501 1.538762 2.145103 0.000000 10 H 4.320907 2.156185 3.041979 1.095708 0.000000 11 C 3.861253 2.540885 2.679695 1.521713 2.143115 12 C 5.367605 3.934487 4.119759 2.583265 2.849103 13 H 5.907614 4.190125 4.623631 2.708237 2.559030 14 C 5.731406 4.871815 4.965822 3.754515 3.946603 15 H 6.772689 5.822575 5.994777 4.599005 4.624103 16 C 4.933148 4.393839 4.623269 3.579048 3.600603 17 H 5.549991 4.750964 5.197505 3.828978 3.527777 18 C 5.069516 5.242687 5.333709 4.773251 4.855365 19 H 5.217571 5.467830 5.706534 5.121029 5.019521 20 H 6.069959 6.238053 6.279900 5.649725 5.733959 21 C 4.187464 4.989982 4.804782 4.892202 5.247643 22 H 4.669547 5.449976 5.094376 5.267261 5.767223 23 O 3.620826 2.995767 3.238875 2.429988 2.639155 24 H 3.583017 2.711571 2.387587 2.135700 3.038284 25 H 2.512104 3.225338 2.746194 3.430587 4.141855 26 O 2.061496 1.415858 2.066236 2.387659 2.558428 27 C 3.392784 1.519020 2.143185 2.544663 2.853670 28 H 4.090137 2.170900 2.471695 2.842376 3.306337 29 H 3.137861 2.143186 2.486100 3.479084 3.804960 30 H 4.138748 2.157910 3.054898 2.780391 2.656391 31 C 2.142950 3.509372 3.704893 4.756848 4.904482 32 H 2.480530 3.454274 3.681149 4.855395 5.015562 33 H 2.477738 4.388832 4.378275 5.650411 5.886085 34 H 3.053026 3.970474 4.395529 5.013453 4.927000 35 O 4.686421 2.438428 2.729147 1.413481 2.077637 36 H 5.150847 2.735830 3.209654 1.952424 2.255357 37 Cl 4.978625 6.313116 6.135376 6.455481 6.720576 38 H 5.903884 4.400051 4.426710 3.061257 3.504022 39 Br 6.039365 5.714537 5.422217 4.872636 5.405975 40 O 2.959501 4.854665 4.222053 5.456576 6.134737 41 C 3.716266 5.306481 4.467840 5.779720 6.622436 42 H 4.525312 5.812190 5.033587 6.018294 6.835338 43 H 4.325124 6.138577 5.244104 6.743948 7.606332 44 H 3.298612 4.605100 3.662044 5.103730 6.039426 45 H 3.729887 5.690145 5.131050 6.253080 6.851370 11 12 13 14 15 11 C 0.000000 12 C 1.521447 0.000000 13 H 2.157608 1.091900 0.000000 14 C 2.375588 1.522220 2.136547 0.000000 15 H 3.347469 2.199304 2.427011 1.082866 0.000000 16 C 2.365031 2.349599 2.703605 1.521667 2.174273 17 H 2.927523 2.708449 2.610363 2.097597 2.330171 18 C 3.563296 3.769781 4.215221 2.670269 3.158934 19 H 4.146589 4.462023 4.709714 3.508662 3.892099 20 H 4.330279 4.225103 4.676246 2.854020 3.040854 21 C 3.710169 4.329375 5.019237 3.457133 4.208816 22 H 3.938820 4.390296 5.233312 3.437386 4.172229 23 O 1.438231 2.336668 2.778146 2.351270 3.277067 24 H 1.096809 2.148859 3.039961 2.797291 3.842760 25 H 2.538354 3.716050 4.537765 3.638360 4.688829 26 O 2.986202 4.395326 4.586297 4.983126 5.901961 27 C 3.889532 5.117051 5.188692 6.227581 7.115552 28 H 4.183610 5.264456 5.367626 6.519480 7.391936 29 H 4.675924 6.017622 6.160730 7.012635 7.947668 30 H 4.236610 5.308171 5.154864 6.439016 7.224593 31 C 5.163970 6.601576 6.866596 6.894293 7.817262 32 H 5.534866 6.999189 7.217131 7.494410 8.435267 33 H 5.887344 7.330453 7.693151 7.481264 8.419598 34 H 5.428738 6.756051 6.880024 6.978076 7.807277 35 O 2.322786 2.856815 2.973220 4.296824 5.047985 36 H 3.160913 3.638208 3.526165 5.105065 5.782640 37 Cl 5.421279 6.084578 6.690316 5.126505 5.728964 38 H 2.185593 1.084169 1.766961 2.196374 2.707153 39 Br 3.377716 2.883399 3.825657 1.964972 2.471799 40 O 4.699796 5.824642 6.659727 5.485161 6.449464 41 C 4.925318 5.906549 6.874578 5.622148 6.586570 42 H 4.933986 5.663529 6.677330 5.172220 6.047190 43 H 5.973873 6.975306 7.948892 6.696791 7.646779 44 H 4.395721 5.446615 6.417114 5.434247 6.455550 45 H 5.422891 6.454758 7.267764 5.924931 6.810037 16 17 18 19 20 16 C 0.000000 17 H 1.093059 0.000000 18 C 1.515403 2.127422 0.000000 19 H 2.123291 2.270302 1.088738 0.000000 20 H 2.165958 2.653261 1.087925 1.756928 0.000000 21 C 2.537259 3.414339 1.539049 2.139878 2.157104 22 H 2.981060 3.982720 2.171830 3.021251 2.388457 23 O 1.431955 2.050198 2.354050 2.770472 3.293722 24 H 2.967012 3.764863 3.878844 4.605312 4.584315 25 H 3.091810 4.032281 3.165482 3.759081 3.986786 26 O 4.087091 4.350631 4.649481 4.629803 5.720670 27 C 5.800059 6.016967 6.701184 6.837485 7.708572 28 H 6.332851 6.600023 7.337524 7.594031 8.289773 29 H 6.455928 6.723206 7.174439 7.245008 8.216830 30 H 5.941856 5.958880 6.915239 6.931275 7.924415 31 C 5.752502 6.049841 5.741355 5.466263 6.798009 32 H 6.465606 6.735463 6.630725 6.407878 7.703421 33 H 6.318591 6.707784 6.075458 5.798052 7.075995 34 H 5.706473 5.821372 5.667600 5.203222 6.717256 35 O 4.566253 4.838433 5.861531 6.342676 6.621781 36 H 5.300170 5.433336 6.619160 7.003749 7.411399 37 Cl 4.067039 4.710633 2.698251 2.692553 2.996138 38 H 3.330201 3.752594 4.653163 5.441660 4.999243 39 Br 2.939816 3.836341 3.322850 4.398088 3.206060 40 O 4.798359 5.722119 4.218715 4.620537 4.864187 41 C 5.312608 6.344809 4.901015 5.538018 5.385992 42 H 5.033652 6.106523 4.554565 5.325509 4.841406 43 H 6.382024 7.406574 5.885325 6.468393 6.326742 44 H 5.260418 6.279226 5.159661 5.838109 5.739806 45 H 5.149994 6.037868 4.298614 4.605180 4.824391 21 22 23 24 25 21 C 0.000000 22 H 1.083481 0.000000 23 O 2.639090 3.189237 0.000000 24 H 3.625876 3.619418 2.065712 0.000000 25 H 2.211285 2.381354 2.180418 2.034292 0.000000 26 O 4.410560 5.105898 2.722107 3.319582 3.084003 27 C 6.478754 6.957546 4.439326 4.077564 4.686847 28 H 7.098235 7.445941 5.018540 4.240711 5.165918 29 H 6.778495 7.288667 5.046424 4.739028 4.962647 30 H 6.905094 7.483443 4.678418 4.669496 5.343013 31 C 5.130538 5.922521 4.556237 5.262453 4.172929 32 H 6.043141 6.773496 5.169801 5.614306 4.804045 33 H 5.258530 6.002074 5.203832 5.849929 4.458138 34 H 5.298504 6.215230 4.648071 5.721894 4.700719 35 O 5.960528 6.143234 3.607501 2.600867 4.345048 36 H 6.771961 7.026384 4.324387 3.525251 5.155287 37 Cl 1.797647 2.335983 4.220427 5.344060 3.632130 38 H 5.059861 4.926420 3.278941 2.407096 4.237521 39 Br 3.425046 2.797174 3.497288 3.100360 3.593401 40 O 2.730900 2.766248 4.126577 4.117452 2.162986 41 C 3.452127 3.030268 4.706041 4.087902 2.573020 42 H 3.189594 2.464704 4.705611 4.108626 2.797861 43 H 4.389722 3.960696 5.764808 5.107626 3.612715 44 H 3.859318 3.493209 4.466159 3.453412 2.338807 45 H 2.784649 2.832576 4.675419 4.916387 2.925681 26 27 28 29 30 26 O 0.000000 27 C 2.398400 0.000000 28 H 3.352018 1.089639 0.000000 29 H 2.625687 1.089210 1.761024 0.000000 30 H 2.680393 1.091463 1.776636 1.768480 0.000000 31 C 2.389925 3.947707 4.933541 3.448006 4.249670 32 H 2.634298 3.465346 4.408395 2.742307 3.769196 33 H 3.340327 4.878144 5.797157 4.284349 5.277479 34 H 2.660761 4.386706 5.448038 4.013614 4.430597 35 O 3.640945 2.906900 2.648346 3.924438 3.207464 36 H 3.936084 2.699180 2.300147 3.759318 2.786292 37 Cl 5.461867 7.712504 8.446353 7.825768 8.110090 38 H 5.113297 5.461403 5.394847 6.389227 5.742399 39 Br 5.944048 7.133593 7.302600 7.796065 7.598411 40 O 4.428837 6.118300 6.656264 6.042626 6.859342 41 C 5.240882 6.544236 6.869256 6.535368 7.402730 42 H 5.778368 7.151610 7.443855 7.277038 7.959918 43 H 6.063477 7.263128 7.560228 7.129424 8.169611 44 H 4.791813 5.764666 5.974442 5.793654 6.685878 45 H 5.115737 6.961478 7.554801 6.857872 7.647298 31 32 33 34 35 31 C 0.000000 32 H 1.088682 0.000000 33 H 1.090072 1.769811 0.000000 34 H 1.091006 1.769704 1.770702 0.000000 35 O 5.926087 5.865551 6.797447 6.279990 0.000000 36 H 6.163139 5.961755 7.099748 6.465152 0.957070 37 Cl 5.444059 6.481719 5.269847 5.501163 7.619492 38 H 7.341119 7.655390 8.050890 7.599489 2.828584 39 Br 7.582576 8.211841 7.960673 7.879907 5.205550 40 O 4.339860 5.087757 4.072397 4.994984 6.364440 41 C 5.466636 6.059481 5.253163 6.223124 6.413286 42 H 6.252427 6.910144 6.105554 6.908435 6.605331 43 H 5.972151 6.514108 5.590612 6.791777 7.331945 44 H 5.292408 5.728193 5.232507 6.125697 5.585935 45 H 4.777511 5.621801 4.366781 5.320481 7.224570 36 37 38 39 40 36 H 0.000000 37 Cl 8.380326 0.000000 38 H 3.622944 6.849505 0.000000 39 Br 6.132722 5.008002 2.938279 0.000000 40 O 7.122295 3.060936 6.301719 4.992277 0.000000 41 C 7.232565 4.049809 6.146502 4.691844 1.430601 42 H 7.490707 3.879565 5.854976 3.967100 2.089835 43 H 8.119141 4.676657 7.171326 5.667696 2.066616 44 H 6.382589 4.785297 5.582202 4.606700 2.033750 45 H 7.987949 2.541042 6.984092 5.378644 0.962404 41 42 43 44 45 41 C 0.000000 42 H 1.090296 0.000000 43 H 1.088066 1.782741 0.000000 44 H 1.086850 1.782126 1.773594 0.000000 45 H 1.976121 2.374971 2.325381 2.842861 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036549 1.310482 0.076941 2 6 0 -1.234137 1.915697 -0.553926 3 1 0 -1.172326 1.752065 -1.632352 4 1 0 -1.171273 2.995249 -0.418243 5 6 0 -2.575559 1.400712 -0.028907 6 1 0 -2.538019 1.367958 1.064497 7 6 0 -2.873158 -0.992057 0.359871 8 1 0 -2.508317 -0.686790 1.347412 9 6 0 -1.932181 -2.087371 -0.171768 10 1 0 -2.175972 -2.280188 -1.222465 11 6 0 -0.467584 -1.686415 -0.072774 12 6 0 0.545923 -2.732490 -0.512465 13 1 0 0.178659 -3.268229 -1.390158 14 6 0 1.739716 -1.884517 -0.928341 15 1 0 2.432193 -2.389606 -1.590127 16 6 0 1.043890 -0.716400 -1.611568 17 1 0 0.822331 -1.060408 -2.625150 18 6 0 1.650858 0.669054 -1.704048 19 1 0 1.209511 1.175707 -2.560707 20 1 0 2.725853 0.624505 -1.865237 21 6 0 1.361490 1.518971 -0.454016 22 1 0 2.073153 1.296057 0.331972 23 8 0 -0.200456 -0.556303 -0.921302 24 1 0 -0.261074 -1.396744 0.964739 25 1 0 -0.141083 0.633132 0.905154 26 8 0 -2.814072 0.101000 -0.538119 27 6 0 -4.310139 -1.467361 0.488697 28 1 0 -4.403237 -2.268751 1.221103 29 1 0 -4.936938 -0.639678 0.818004 30 1 0 -4.682978 -1.819336 -0.474835 31 6 0 -3.706656 2.316639 -0.460800 32 1 0 -4.656964 1.930671 -0.095872 33 1 0 -3.562990 3.321499 -0.063465 34 1 0 -3.751119 2.376792 -1.549238 35 8 0 -2.030519 -3.267660 0.599709 36 1 0 -2.839153 -3.727634 0.374947 37 17 0 1.641350 3.240885 -0.887867 38 1 0 0.771798 -3.454883 0.263776 39 35 0 2.821482 -1.382264 0.633273 40 8 0 0.061809 2.647675 1.666048 41 6 0 0.625989 2.111498 2.866395 42 1 0 1.656175 1.790406 2.710316 43 1 0 0.588228 2.862386 3.652925 44 1 0 0.013084 1.260893 3.152857 45 1 0 0.550142 3.432779 1.398907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2782832 0.2286469 0.1553541 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.3306964677 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.2839113737 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.44D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000365 -0.001845 0.009647 Ang= 1.13 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23185200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 303. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2373 1516. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 303. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2277 1217. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703249 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020728 0.000001447 -0.000019909 2 6 0.000015371 -0.000001720 0.000002805 3 1 -0.000002242 0.000006125 0.000025323 4 1 0.000001920 0.000005747 0.000005519 5 6 -0.000016451 -0.000011405 0.000052228 6 1 -0.000014139 0.000005674 -0.000092671 7 6 -0.000002782 0.000007144 -0.000023041 8 1 -0.000019551 -0.000011182 0.000006962 9 6 -0.000012022 0.000004749 0.000026509 10 1 0.000000279 -0.000013827 -0.000026074 11 6 0.000019521 0.000010561 -0.000006721 12 6 0.000013853 0.000003376 -0.000000765 13 1 -0.000004258 -0.000012475 -0.000010265 14 6 0.000002127 -0.000012907 0.000011988 15 1 0.000006214 -0.000006561 -0.000004099 16 6 -0.000016695 -0.000009352 0.000007278 17 1 -0.000008644 -0.000017685 -0.000020075 18 6 0.000009803 0.000001327 0.000014240 19 1 -0.000017248 0.000006792 -0.000030401 20 1 0.000007437 0.000002786 -0.000003605 21 6 -0.000003026 0.000000851 0.000007718 22 1 -0.000002042 0.000008046 -0.000000419 23 8 -0.000006301 0.000009030 0.000004573 24 1 -0.000004776 0.000007173 0.000037972 25 1 0.000017518 0.000009832 -0.000009702 26 8 -0.000019506 0.000039090 0.000025736 27 6 -0.000007542 -0.000062864 -0.000019179 28 1 0.000020031 0.000076718 -0.000063760 29 1 -0.000022089 0.000004208 -0.000002055 30 1 -0.000009927 0.000010303 0.000029832 31 6 0.000040012 0.000001472 -0.000026038 32 1 0.000008009 -0.000000667 0.000000937 33 1 0.000011686 -0.000031291 0.000003420 34 1 0.000013434 -0.000009250 0.000083742 35 8 -0.000133009 -0.000114226 -0.000082869 36 1 0.000136863 0.000088472 0.000065316 37 17 0.000007885 0.000002914 0.000003806 38 1 0.000003344 -0.000002378 0.000014391 39 35 0.000009621 -0.000005335 0.000023359 40 8 -0.000068166 -0.000022145 -0.000029629 41 6 -0.000016130 0.000025472 0.000049165 42 1 0.000015187 -0.000002669 -0.000019082 43 1 0.000018836 -0.000033361 -0.000017287 44 1 -0.000000429 -0.000005319 0.000039043 45 1 0.000048752 0.000047310 -0.000034214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136863 RMS 0.000032359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 65 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 43 44 45 46 47 48 49 50 53 57 59 60 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05301 0.00016 0.00034 0.00061 0.00089 Eigenvalues --- 0.00109 0.00188 0.00218 0.00294 0.00338 Eigenvalues --- 0.00347 0.00416 0.00452 0.00548 0.00597 Eigenvalues --- 0.00781 0.00852 0.00932 0.01069 0.01252 Eigenvalues --- 0.01370 0.01571 0.01767 0.01886 0.02168 Eigenvalues --- 0.02394 0.02590 0.02645 0.02864 0.03161 Eigenvalues --- 0.03215 0.03332 0.04050 0.04122 0.04250 Eigenvalues --- 0.04604 0.04917 0.04975 0.05038 0.05187 Eigenvalues --- 0.05380 0.05575 0.05667 0.05763 0.05927 Eigenvalues --- 0.06144 0.06149 0.06338 0.06431 0.06501 Eigenvalues --- 0.06848 0.07111 0.07403 0.07956 0.08259 Eigenvalues --- 0.09076 0.09297 0.09598 0.09896 0.10093 Eigenvalues --- 0.10528 0.10807 0.11243 0.11332 0.11791 Eigenvalues --- 0.12758 0.13055 0.13428 0.13447 0.14106 Eigenvalues --- 0.14857 0.14954 0.15840 0.16226 0.17505 Eigenvalues --- 0.18171 0.18540 0.19175 0.19288 0.19626 Eigenvalues --- 0.20968 0.23657 0.24147 0.25433 0.27695 Eigenvalues --- 0.29749 0.31018 0.32373 0.34582 0.35920 Eigenvalues --- 0.38183 0.40631 0.44461 0.49089 0.49861 Eigenvalues --- 0.51503 0.53053 0.57167 0.58531 0.61203 Eigenvalues --- 0.63554 0.65957 0.67488 0.68464 0.72857 Eigenvalues --- 0.73210 0.73543 0.75730 0.76752 0.78927 Eigenvalues --- 0.80993 0.81011 0.81993 0.83609 0.84034 Eigenvalues --- 0.84205 0.84890 0.85433 0.86247 0.87438 Eigenvalues --- 0.87836 0.89083 0.91098 0.92021 0.93014 Eigenvalues --- 0.95586 0.98910 1.18574 1.20372 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54334 0.45156 -0.26610 -0.21834 -0.21152 Z43 Z45 X4 Z23 Z3 1 -0.19487 -0.16269 -0.14739 -0.13783 0.13145 RFO step: Lambda0=6.988049236D-10 Lambda=-6.14208697D-06. Linear search not attempted -- option 19 set. TrRot= -0.001310 0.000930 0.000764 -0.943179 -0.000566 0.943307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50901 -0.00002 0.00000 0.00500 0.00332 -0.50569 Y1 2.47309 0.00000 0.00000 0.00304 0.00398 2.47707 Z1 0.14439 -0.00002 0.00000 0.00102 0.00049 0.14487 X2 -2.87852 0.00002 0.00000 -0.00018 -0.00153 -2.88004 Y2 3.24150 0.00000 0.00000 -0.00077 -0.00073 3.24077 Z2 -1.13857 0.00000 0.00000 0.00868 0.00700 -1.13157 X3 -2.64110 0.00000 0.00000 -0.00548 -0.00612 -2.64722 Y3 2.94333 0.00001 0.00000 0.00102 0.00016 2.94350 Z3 -3.16765 0.00003 0.00000 0.00781 0.00634 -3.16131 X4 -3.08964 0.00000 0.00000 -0.00282 -0.00450 -3.09414 Y4 5.27633 0.00001 0.00000 -0.00126 -0.00113 5.27520 Z4 -0.90071 0.00001 0.00000 0.01048 0.00780 -0.89291 X5 -5.26424 -0.00002 0.00000 0.00430 0.00282 -5.26142 Y5 1.88849 -0.00001 0.00000 -0.00514 -0.00498 1.88352 Z5 -0.22481 0.00005 0.00000 0.01386 0.01202 -0.21280 X6 -5.25932 -0.00001 0.00000 0.01393 0.01177 -5.24755 Y6 1.84971 0.00001 0.00000 -0.01652 -0.01541 1.83430 Z6 1.84320 -0.00009 0.00000 0.01337 0.01155 1.85475 X7 -5.13865 0.00000 0.00000 -0.00894 -0.01008 -5.14873 Y7 -2.66139 0.00001 0.00000 -0.01054 -0.01003 -2.67142 Z7 0.53965 -0.00002 0.00000 -0.01258 -0.01230 0.52735 X8 -4.61592 -0.00002 0.00000 -0.01996 -0.02182 -4.63773 Y8 -1.97347 -0.00001 0.00000 -0.02235 -0.02091 -1.99437 Z8 2.42228 0.00001 0.00000 -0.00514 -0.00500 2.41727 X9 -3.02341 -0.00001 0.00000 -0.00271 -0.00332 -3.02673 Y9 -4.43242 0.00000 0.00000 -0.00432 -0.00395 -4.43637 Z9 -0.37944 0.00003 0.00000 -0.01021 -0.00842 -0.38786 X10 -3.34927 0.00000 0.00000 0.00644 0.00655 -3.34272 Y10 -4.87527 -0.00001 0.00000 0.00140 0.00081 -4.87446 Z10 -2.37569 -0.00003 0.00000 -0.01311 -0.01123 -2.38692 X11 -0.41691 0.00002 0.00000 -0.00562 -0.00648 -0.42339 Y11 -3.24935 0.00001 0.00000 -0.00068 0.00015 -3.24920 Z11 -0.10427 -0.00001 0.00000 0.00325 0.00536 -0.09891 X12 1.81277 0.00001 0.00000 -0.00036 -0.00077 1.81201 Y12 -4.90607 0.00000 0.00000 0.00095 0.00174 -4.90433 Z12 -0.84597 0.00000 0.00000 0.01453 0.01814 -0.82783 X13 1.34613 0.00000 0.00000 0.00676 0.00705 1.35318 Y13 -6.02372 -0.00001 0.00000 -0.00428 -0.00432 -6.02804 Z13 -2.51650 -0.00001 0.00000 0.01613 0.02011 -2.49639 X14 3.81725 0.00000 0.00000 -0.00061 -0.00103 3.81622 Y14 -2.97419 -0.00001 0.00000 0.00170 0.00241 -2.97179 Z14 -1.57030 0.00001 0.00000 0.01581 0.01920 -1.55110 X15 5.30342 0.00001 0.00000 0.00420 0.00427 5.30769 Y15 -3.71859 -0.00001 0.00000 0.00074 0.00109 -3.71750 Z15 -2.76386 0.00000 0.00000 0.02243 0.02667 -2.73719 X16 2.22083 -0.00002 0.00000 0.00016 -0.00005 2.22078 Y16 -1.00716 -0.00001 0.00000 -0.00469 -0.00481 -1.01197 Z16 -2.93078 0.00001 0.00000 0.00607 0.00804 -2.92275 X17 1.97858 -0.00001 0.00000 0.00316 0.00369 1.98227 Y17 -1.72522 -0.00002 0.00000 -0.01336 -0.01439 -1.73961 Z17 -4.85233 -0.00002 0.00000 0.00881 0.01103 -4.84130 X18 2.94976 0.00001 0.00000 -0.00271 -0.00322 2.94655 Y18 1.75738 0.00000 0.00000 -0.00477 -0.00489 1.75249 Z18 -3.09429 0.00001 0.00000 -0.00560 -0.00466 -3.09896 X19 2.03539 -0.00002 0.00000 -0.00759 -0.00764 2.02774 Y19 2.56348 0.00001 0.00000 -0.01255 -0.01354 2.54993 Z19 -4.75173 -0.00003 0.00000 -0.00681 -0.00654 -4.75827 X20 4.97905 0.00001 0.00000 -0.00351 -0.00396 4.97509 Y20 1.99094 0.00000 0.00000 -0.00331 -0.00327 1.98767 Z20 -3.32688 0.00000 0.00000 -0.01102 -0.00951 -3.33639 X21 2.07331 0.00000 0.00000 0.00058 -0.00089 2.07242 Y21 3.27077 0.00000 0.00000 0.00394 0.00477 3.27554 Z21 -0.77046 0.00001 0.00000 -0.00993 -0.00998 -0.78044 X22 3.41285 0.00000 0.00000 0.00554 0.00359 3.41643 Y22 3.07355 0.00001 0.00000 0.01339 0.01510 3.08866 Z22 0.76542 0.00000 0.00000 -0.01315 -0.01266 0.75276 X23 -0.19467 -0.00001 0.00000 -0.00061 -0.00121 -0.19588 Y23 -1.06978 0.00001 0.00000 -0.00071 -0.00059 -1.07037 Z23 -1.71264 0.00000 0.00000 0.00387 0.00506 -1.70757 X24 -0.18831 0.00000 0.00000 -0.01623 -0.01783 -0.20613 Y24 -2.63692 0.00001 0.00000 0.00044 0.00220 -2.63472 Z24 1.86261 0.00004 0.00000 0.00400 0.00591 1.86851 X25 -0.56042 0.00002 0.00000 0.01248 0.01045 -0.54998 Y25 1.18646 0.00001 0.00000 0.00544 0.00708 1.19355 Z25 1.71566 -0.00001 0.00000 0.00349 0.00353 1.71919 X26 -5.29011 -0.00002 0.00000 0.00011 -0.00073 -5.29085 Y26 -0.61308 0.00004 0.00000 0.00033 0.00005 -0.61303 Z26 -1.17507 0.00003 0.00000 -0.00028 -0.00099 -1.17606 X27 -7.68724 -0.00001 0.00000 -0.00928 -0.01030 -7.69754 Y27 -3.97270 -0.00006 0.00000 -0.01264 -0.01239 -3.98509 Z27 0.69809 -0.00002 0.00000 -0.03668 -0.03664 0.66145 X28 -7.67410 0.00002 0.00000 -0.01663 -0.01792 -7.69202 Y28 -5.48842 0.00008 0.00000 -0.02161 -0.02072 -5.50915 Z28 2.09178 -0.00006 0.00000 -0.04669 -0.04595 2.04583 X29 -9.12353 -0.00002 0.00000 -0.01334 -0.01472 -9.13824 Y29 -2.61019 0.00000 0.00000 -0.01718 -0.01686 -2.62705 Z29 1.26138 0.00000 0.00000 -0.03607 -0.03714 1.22424 X30 -8.21273 -0.00001 0.00000 0.00186 0.00155 -8.21118 Y30 -4.74991 0.00001 0.00000 -0.00080 -0.00146 -4.75138 Z30 -1.13875 0.00003 0.00000 -0.04461 -0.04440 -1.18315 X31 -7.61517 0.00004 0.00000 0.00023 -0.00113 -7.61629 Y31 3.25854 0.00000 0.00000 0.00075 0.00021 3.25874 Z31 -1.13411 -0.00003 0.00000 0.03357 0.03031 -1.10380 X32 -9.29857 0.00001 0.00000 0.00315 0.00171 -9.29686 Y32 2.26050 0.00000 0.00000 -0.00365 -0.00411 2.25639 Z32 -0.49958 0.00000 0.00000 0.03426 0.03090 -0.46868 X33 -7.67140 0.00001 0.00000 0.00358 0.00173 -7.66967 Y33 5.18058 -0.00003 0.00000 -0.00430 -0.00451 5.17607 Z33 -0.39524 0.00000 0.00000 0.04697 0.04281 -0.35243 X34 -7.64144 0.00001 0.00000 -0.00851 -0.00919 -7.65063 Y34 3.34646 -0.00001 0.00000 0.01442 0.01293 3.35939 Z34 -3.19377 0.00008 0.00000 0.03445 0.03113 -3.16264 X35 -2.91072 -0.00013 0.00000 -0.00518 -0.00600 -2.91672 Y35 -6.65645 -0.00011 0.00000 -0.00890 -0.00785 -6.66430 Z35 1.09559 -0.00008 0.00000 -0.01690 -0.01405 1.08154 X36 -4.26766 0.00014 0.00000 -0.00319 -0.00371 -4.27137 Y36 -7.75671 0.00009 0.00000 -0.00820 -0.00753 -7.76424 Z36 0.62741 0.00007 0.00000 -0.02275 -0.01985 0.60756 X37 2.11601 0.00001 0.00000 -0.00761 -0.00921 2.10680 Y37 6.56288 0.00000 0.00000 0.00051 0.00096 6.56384 Z37 -1.60723 0.00000 0.00000 -0.02389 -0.02544 -1.63266 X38 2.39452 0.00000 0.00000 -0.00346 -0.00421 2.39031 Y38 -6.17945 0.00000 0.00000 0.00575 0.00729 -6.17215 Z38 0.64989 0.00001 0.00000 0.01976 0.02414 0.67403 X39 5.57971 0.00001 0.00000 -0.01246 -0.01404 5.56567 Y39 -1.70042 -0.00001 0.00000 0.01159 0.01390 -1.68653 Z39 1.43961 0.00002 0.00000 0.01855 0.02193 1.46154 X40 -0.82950 -0.00007 0.00000 0.01466 0.01167 -0.81782 Y40 5.01420 -0.00002 0.00000 0.00915 0.01141 5.02561 Z40 3.12395 -0.00003 0.00000 -0.00232 -0.00412 3.11983 X41 0.29921 -0.00002 0.00000 0.02694 0.02329 0.32250 Y41 4.19291 0.00003 0.00000 0.01549 0.01895 4.21186 Z41 5.43914 0.00005 0.00000 -0.00577 -0.00683 5.43232 X42 2.32631 0.00002 0.00000 0.02516 0.02162 2.34793 Y42 3.89712 0.00000 0.00000 0.01055 0.01416 3.91128 Z42 5.21902 -0.00002 0.00000 -0.01722 -0.01747 5.20155 X43 -0.04697 0.00002 0.00000 0.03910 0.03479 -0.01218 Y43 5.59122 -0.00003 0.00000 0.02159 0.02568 5.61690 Z43 6.90633 -0.00002 0.00000 -0.00888 -0.01069 6.89564 X44 -0.61215 0.00000 0.00000 0.02653 0.02293 -0.58922 Y44 2.42682 -0.00001 0.00000 0.01933 0.02292 2.44973 Z44 5.95744 0.00004 0.00000 0.00655 0.00600 5.96344 X45 -0.13244 0.00005 0.00000 0.01185 0.00882 -0.12362 Y45 6.62135 0.00005 0.00000 0.00832 0.01044 6.63179 Z45 2.63530 -0.00003 0.00000 -0.00930 -0.01161 2.62369 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.045953 0.001800 NO RMS Displacement 0.014489 0.001200 NO Predicted change in Energy=-3.177219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267599 1.310807 0.076663 2 6 0 -1.524053 1.714942 -0.598800 3 1 0 -1.400847 1.557632 -1.672891 4 1 0 -1.637351 2.791515 -0.472507 5 6 0 -2.784224 0.996714 -0.112607 6 1 0 -2.776886 0.970670 0.981491 7 6 0 -2.724590 -1.413653 0.279062 8 1 0 -2.454181 -1.055377 1.279165 9 6 0 -1.601677 -2.347627 -0.205247 10 1 0 -1.768893 -2.579451 -1.263103 11 6 0 -0.224047 -1.719403 -0.052341 12 6 0 0.958872 -2.595261 -0.438067 13 1 0 0.716074 -3.189900 -1.321035 14 6 0 2.019456 -1.572602 -0.820805 15 1 0 2.808709 -1.967216 -1.448458 16 6 0 1.175187 -0.535511 -1.546651 17 1 0 1.048972 -0.920561 -2.561905 18 6 0 1.559245 0.927380 -1.639897 19 1 0 1.073036 1.349366 -2.517967 20 1 0 2.632703 1.051827 -1.765541 21 6 0 1.096678 1.733341 -0.412994 22 1 0 1.807899 1.634448 0.398343 23 8 0 -0.103656 -0.566414 -0.903610 24 1 0 -0.109081 -1.394235 0.988774 25 1 0 -0.291035 0.631598 0.909756 26 8 0 -2.799796 -0.324403 -0.622342 27 6 0 -4.073361 -2.108817 0.350022 28 1 0 -4.070440 -2.915314 1.082605 29 1 0 -4.835751 -1.390175 0.647841 30 1 0 -4.345170 -2.514320 -0.626094 31 6 0 -4.030369 1.724452 -0.584107 32 1 0 -4.919685 1.194030 -0.248012 33 1 0 -4.058616 2.739057 -0.186497 34 1 0 -4.048542 1.777711 -1.673596 35 8 0 -1.543460 -3.526598 0.572327 36 1 0 -2.260310 -4.108658 0.321508 37 17 0 1.114871 3.473437 -0.863967 38 1 0 1.264895 -3.266163 0.356683 39 35 0 2.945224 -0.892471 0.773415 40 8 0 -0.432772 2.659437 1.650942 41 6 0 0.170658 2.228819 2.874658 42 1 0 1.242471 2.069760 2.752544 43 1 0 -0.006446 2.972337 3.649014 44 1 0 -0.311804 1.296343 3.155716 45 1 0 -0.065418 3.509392 1.388397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482650 0.000000 3 H 2.099074 1.092519 0.000000 4 H 2.090527 1.089861 1.737620 0.000000 5 C 2.543202 1.529793 2.159364 2.160129 0.000000 6 H 2.689038 2.149616 3.046925 2.593863 1.094432 7 C 3.674295 3.464107 3.793541 4.407991 2.442709 8 H 3.438892 3.473696 4.080683 4.305131 2.501407 9 C 3.904277 4.082325 4.176765 5.146211 3.548467 10 H 4.379835 4.352362 4.173589 5.430435 3.891464 11 C 3.033267 3.712594 3.840573 4.745771 3.733019 12 C 4.126323 4.976806 4.933517 5.979876 5.197979 13 H 4.814305 5.440337 5.210012 6.483513 5.589287 14 C 3.788154 4.838768 4.714115 5.704302 5.493475 15 H 4.747115 5.749176 5.495024 6.585245 6.469180 16 C 2.850556 3.639898 3.321616 4.487010 4.481198 17 H 3.697891 4.173741 3.596303 5.036012 4.936436 18 C 2.535932 3.348262 3.026623 3.880209 4.604687 19 H 2.920770 3.249880 2.622522 3.689159 4.559449 20 H 3.445655 4.368023 4.066195 4.788717 5.663773 21 C 1.509819 2.627374 2.802828 2.932267 3.961598 22 H 2.125069 3.478891 3.819943 3.737236 4.664266 23 O 2.124093 2.704629 2.605009 3.716686 3.202265 24 H 2.859078 3.766898 4.179311 4.689505 3.753142 25 H 1.075137 2.229284 2.959610 2.896284 2.719288 26 O 3.094275 2.405619 2.569586 3.329065 1.416129 27 C 5.123707 4.692586 4.967632 5.533892 3.394145 28 H 5.773527 5.545311 5.892940 6.395795 4.287989 29 H 5.337560 4.707781 5.086642 5.382515 3.237944 30 H 5.634895 5.083906 5.132798 5.958838 3.876542 31 C 3.842676 2.506378 2.850907 2.622521 1.518154 32 H 4.664864 3.453219 3.813753 3.657332 2.148828 33 H 4.059674 2.764564 3.266323 2.438663 2.159929 34 H 4.192485 2.744480 2.656826 2.878238 2.155259 35 O 5.027324 5.370815 5.559743 6.404611 4.740146 36 H 5.779398 5.941663 6.068209 6.973588 5.150512 37 Cl 2.733675 3.182222 3.263970 2.862339 4.679919 38 H 4.834832 5.788142 5.873190 6.768017 5.898112 39 Br 3.957541 5.353131 5.556596 6.010330 6.097593 40 O 2.079529 2.672883 3.633044 2.444890 3.376993 41 C 2.977178 3.898849 4.858016 3.845651 4.378717 42 H 3.164911 4.360167 5.180143 4.383521 5.057152 43 H 3.948491 4.682745 5.680530 4.436157 5.076311 44 H 3.079404 3.967513 4.956786 4.142054 4.109084 45 H 2.568132 3.049036 3.868361 2.539544 3.994806 6 7 8 9 10 6 H 0.000000 7 C 2.486189 0.000000 8 H 2.073069 1.096215 0.000000 9 C 3.714910 1.538764 2.144796 0.000000 10 H 4.319445 2.156551 3.042293 1.095793 0.000000 11 C 3.849972 2.540871 2.680921 1.521812 2.142936 12 C 5.356015 3.934255 4.119352 2.583011 2.849849 13 H 5.900232 4.189694 4.622526 2.706729 2.559505 14 C 5.720261 4.872467 4.968986 3.753955 3.944738 15 H 6.762743 5.823071 5.997449 4.598021 4.622081 16 C 4.927368 4.394612 4.629018 3.576885 3.595233 17 H 5.547034 4.749105 5.200392 3.823127 3.518404 18 C 5.067107 5.245386 5.344140 4.772350 4.849365 19 H 5.216466 5.466224 5.713341 5.115714 5.008678 20 H 6.067653 6.241761 6.291815 5.649848 5.728235 21 C 4.186974 4.998460 4.821717 4.896793 5.247319 22 H 4.669145 5.463388 5.116282 5.276975 5.771550 23 O 3.614192 2.997635 3.244774 2.429917 2.637151 24 H 3.565110 2.710158 2.387185 2.135998 3.038200 25 H 2.509894 3.240835 2.767950 3.440464 4.149242 26 O 2.061557 1.415857 2.066277 2.388074 2.560972 27 C 3.400418 1.519037 2.143544 2.544518 2.852059 28 H 4.096874 2.170710 2.471900 2.841763 3.303372 29 H 3.150212 2.143257 2.486470 3.479038 3.804169 30 H 4.145961 2.158021 3.055218 2.780584 2.654661 31 C 2.142547 3.506825 3.699136 4.756460 4.909062 32 H 2.480556 3.449096 3.670261 4.853282 5.019667 33 H 2.476736 4.386498 4.372654 5.649005 5.889689 34 H 3.052525 3.968693 4.391716 5.016135 4.934589 35 O 4.681257 2.438362 2.726896 1.413500 2.077669 36 H 5.148009 2.735034 3.205810 1.952562 2.256315 37 Cl 4.981499 6.319147 6.151529 6.457425 6.716611 38 H 5.888729 4.399297 4.423808 3.062142 3.507014 39 Br 6.021389 5.715138 5.425486 4.873353 5.405202 40 O 2.965631 4.870785 4.245487 5.466486 6.141891 41 C 3.722235 5.327962 4.496813 5.794035 6.633429 42 H 4.527676 5.830081 5.059898 6.029180 6.841702 43 H 4.335631 6.162937 5.275423 6.760334 7.619545 44 H 3.303020 4.630416 3.693483 5.122340 6.055646 45 H 3.736675 5.704226 5.153178 6.261347 6.856113 11 12 13 14 15 11 C 0.000000 12 C 1.521581 0.000000 13 H 2.157724 1.091870 0.000000 14 C 2.376003 1.522221 2.136513 0.000000 15 H 3.347860 2.199370 2.426997 1.082862 0.000000 16 C 2.364829 2.349111 2.703233 1.521578 2.174354 17 H 2.925172 2.706183 2.607773 2.097242 2.330649 18 C 3.564536 3.770125 4.214807 2.670695 3.158559 19 H 4.144765 4.460841 4.707973 3.509126 3.893087 20 H 4.333104 4.226718 4.675821 2.855911 3.040746 21 C 3.714273 4.330867 5.020727 3.456455 4.206823 22 H 3.947181 4.394413 5.236667 3.437477 4.169446 23 O 1.438240 2.337074 2.780086 2.350930 3.277343 24 H 1.096755 2.149153 3.039821 2.799474 3.844724 25 H 2.541126 3.713692 4.538121 3.632038 4.682245 26 O 2.984194 4.395264 4.589182 4.982226 5.902257 27 C 3.889827 5.116745 5.186508 6.227421 7.114596 28 H 4.184859 5.263920 5.363171 6.520174 7.391067 29 H 4.676159 6.017399 6.159403 7.013134 7.947655 30 H 4.236123 5.307991 5.153207 6.436862 7.221744 31 C 5.160524 6.601044 6.871874 6.893981 7.819751 32 H 5.529502 6.996591 7.220250 7.492264 8.435794 33 H 5.882157 7.327579 7.696582 7.479017 8.420315 34 H 5.430012 6.761924 6.892244 6.983727 7.816460 35 O 2.323148 2.854812 2.967100 4.295729 5.045456 36 H 3.161435 3.637370 3.521495 5.104200 5.780443 37 Cl 5.423746 6.085624 6.690890 5.126660 5.728125 38 H 2.185570 1.084152 1.766850 2.196358 2.707242 39 Br 3.377865 2.883188 3.825443 1.964984 2.471929 40 O 4.703082 5.823442 6.660874 5.480247 6.443555 41 C 4.930676 5.904843 6.874869 5.614739 6.576880 42 H 4.937186 5.658873 6.673467 5.161329 6.033133 43 H 5.979951 6.973824 7.949629 6.688799 7.636001 44 H 4.403868 5.447428 6.420608 5.429395 6.448786 45 H 5.425973 6.453830 7.268581 5.920636 6.804527 16 17 18 19 20 16 C 0.000000 17 H 1.093130 0.000000 18 C 1.515336 2.127290 0.000000 19 H 2.122888 2.270480 1.088797 0.000000 20 H 2.166081 2.651926 1.087927 1.757053 0.000000 21 C 2.537525 3.415156 1.539101 2.139839 2.157132 22 H 2.981954 3.983354 2.171680 3.020954 2.387916 23 O 1.431746 2.050345 2.353461 2.767846 3.293826 24 H 2.969028 3.764674 3.883698 4.606732 4.592042 25 H 3.089642 4.032027 3.164135 3.758347 3.985229 26 O 4.086491 4.350900 4.647969 4.625336 5.719524 27 C 5.798268 6.010788 6.701083 6.831530 7.709512 28 H 6.331907 6.593168 7.339731 7.589925 8.293507 29 H 6.455820 6.719596 7.176404 7.241629 8.219829 30 H 5.936114 5.948462 6.909066 6.918396 7.918740 31 C 5.756018 6.058671 5.744023 5.470398 6.800349 32 H 6.467244 6.741696 6.632117 6.410112 7.704653 33 H 6.321827 6.717352 6.079054 5.805242 7.079115 34 H 5.714408 5.835616 5.671990 5.208359 6.721189 35 O 4.563739 4.830688 5.861623 6.338060 6.623288 36 H 5.297173 5.424886 6.617990 6.997418 7.411340 37 Cl 4.067107 4.711109 2.698507 2.692423 2.996805 38 H 3.329743 3.750550 4.653899 5.440913 5.001977 39 Br 2.939925 3.836785 3.325187 4.400469 3.213140 40 O 4.797690 5.723638 4.218741 4.622072 4.863528 41 C 5.310232 6.343992 4.899297 5.537881 5.383161 42 H 5.027429 6.101051 4.549606 5.322214 4.835497 43 H 6.379357 7.405679 5.882671 6.467687 6.322253 44 H 5.261091 6.281525 5.160896 5.840485 5.740094 45 H 5.149257 6.039141 4.298474 4.606676 4.823568 21 22 23 24 25 21 C 0.000000 22 H 1.083459 0.000000 23 O 2.640148 3.192635 0.000000 24 H 3.633254 3.632677 2.065534 0.000000 25 H 2.211166 2.381760 2.181430 2.035522 0.000000 26 O 4.411422 5.109770 2.721553 3.313636 3.091139 27 C 6.486422 6.971628 4.439499 4.078498 4.704164 28 H 7.109565 7.464812 5.019736 4.244391 5.185977 29 H 6.787889 7.304018 5.047603 4.738952 4.981024 30 H 6.906645 7.491462 4.675659 4.669779 5.356457 31 C 5.129910 5.921038 4.557327 5.251349 4.172359 32 H 6.042740 6.772897 5.169440 5.600953 4.804285 33 H 5.257359 5.998183 5.204046 5.836454 4.453967 34 H 5.297582 6.213804 4.652948 5.715664 4.701717 35 O 5.967256 6.156158 3.607508 2.603429 4.355802 36 H 6.777745 7.038431 4.324299 3.527198 5.166634 37 Cl 1.797677 2.335722 4.219808 5.350228 3.633004 38 H 5.061200 4.930779 3.278706 2.406546 4.233125 39 Br 3.423387 2.796338 3.494910 3.102728 3.579770 40 O 2.730696 2.764094 4.127974 4.120134 2.163696 41 C 3.451328 3.027535 4.707853 4.094060 2.573930 42 H 3.186701 2.459973 4.704140 4.115439 2.795678 43 H 4.387699 3.955839 5.767027 5.114134 3.614359 44 H 3.861408 3.494361 4.471164 3.460628 2.342360 45 H 2.783852 2.829300 4.676211 4.920078 2.926039 26 27 28 29 30 26 O 0.000000 27 C 2.398248 0.000000 28 H 3.351746 1.089551 0.000000 29 H 2.625708 1.089211 1.760901 0.000000 30 H 2.680285 1.091382 1.776492 1.768412 0.000000 31 C 2.390309 3.945681 4.930209 3.444885 4.250653 32 H 2.634329 3.461605 4.402098 2.736368 3.771587 33 H 3.340564 4.877495 5.795056 4.283761 5.279519 34 H 2.661463 4.381866 5.442574 4.005530 4.427954 35 O 3.641383 2.908594 2.649467 3.925453 3.210996 36 H 3.937320 2.699506 2.297805 3.758928 2.790431 37 Cl 5.459541 7.717064 8.455338 7.832636 8.106902 38 H 5.112158 5.462277 5.395911 6.389209 5.744906 39 Br 5.939369 7.135776 7.308012 7.797888 7.598609 40 O 4.435530 6.138610 6.680830 6.065623 6.874555 41 C 5.250861 6.572713 6.903656 6.566579 7.425990 42 H 5.784617 7.175701 7.474401 7.303814 7.978139 43 H 6.075836 7.296662 7.600457 7.166641 8.197834 44 H 4.805272 5.797960 6.013584 5.828628 6.715004 45 H 5.120340 6.978976 7.576976 6.878245 7.658952 31 32 33 34 35 31 C 0.000000 32 H 1.088664 0.000000 33 H 1.090098 1.769840 0.000000 34 H 1.090941 1.769707 1.770805 0.000000 35 O 5.924153 5.861414 6.794133 6.281345 0.000000 36 H 6.162664 5.959457 7.098111 6.467423 0.956859 37 Cl 5.441578 6.480044 5.269084 5.494708 7.624313 38 H 7.336972 7.649053 8.043474 7.602323 2.828637 39 Br 7.572982 8.200829 7.947528 7.875944 5.208392 40 O 4.337320 5.087812 4.065620 4.990369 6.376838 41 C 5.464986 6.060813 5.245738 6.220270 6.431465 42 H 6.249426 6.909588 6.098150 6.904406 6.620723 43 H 5.972311 6.518368 5.584411 6.789393 7.352862 44 H 5.291245 5.729607 5.224022 6.125126 5.608176 45 H 4.774686 5.621623 4.361116 5.314113 7.235726 36 37 38 39 40 36 H 0.000000 37 Cl 8.383637 0.000000 38 H 3.624653 6.850891 0.000000 39 Br 6.135607 5.009228 2.937956 0.000000 40 O 7.135433 3.063097 6.298406 4.979655 0.000000 41 C 7.252020 4.051905 6.142669 4.675028 1.430748 42 H 7.506814 3.881462 5.849165 3.948561 2.089901 43 H 8.142033 4.677121 7.167611 5.649617 2.066871 44 H 6.406517 4.788840 5.580057 4.590697 2.033962 45 H 7.999406 2.543132 6.981570 5.368293 0.962446 41 42 43 44 45 41 C 0.000000 42 H 1.090410 0.000000 43 H 1.088032 1.782722 0.000000 44 H 1.086864 1.782271 1.773568 0.000000 45 H 1.975999 2.375713 2.324284 2.842834 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018672 1.310984 0.077232 2 6 0 -1.213937 1.927500 -0.546868 3 1 0 -1.158690 1.764967 -1.625816 4 1 0 -1.140718 3.006250 -0.409997 5 6 0 -2.557632 1.423919 -0.016624 6 1 0 -2.514208 1.383642 1.076204 7 6 0 -2.887727 -0.967162 0.358334 8 1 0 -2.524297 -0.671330 1.349339 9 6 0 -1.955679 -2.069557 -0.174402 10 1 0 -2.198424 -2.257250 -1.226357 11 6 0 -0.487638 -1.682138 -0.071094 12 6 0 0.516908 -2.738463 -0.507297 13 1 0 0.145467 -3.273364 -1.383705 14 6 0 1.718748 -1.902682 -0.924681 15 1 0 2.407021 -2.415858 -1.584621 16 6 0 1.033623 -0.730367 -1.611326 17 1 0 0.807210 -1.076491 -2.623190 18 6 0 1.653349 0.648871 -1.710756 19 1 0 1.212408 1.156831 -2.566926 20 1 0 2.727090 0.593828 -1.876998 21 6 0 1.377976 1.505703 -0.462221 22 1 0 2.092195 1.279513 0.320475 23 8 0 -0.207633 -0.555127 -0.919609 24 1 0 -0.281369 -1.393488 0.966696 25 1 0 -0.124546 0.635095 0.906619 26 8 0 -2.812949 0.130288 -0.533104 27 6 0 -4.330241 -1.428133 0.477216 28 1 0 -4.435174 -2.232686 1.204406 29 1 0 -4.950048 -0.595958 0.808433 30 1 0 -4.702065 -1.770585 -0.490042 31 6 0 -3.681028 2.355254 -0.435420 32 1 0 -4.633490 1.976729 -0.068371 33 1 0 -3.524329 3.355390 -0.031084 34 1 0 -3.730399 2.424115 -1.523066 35 8 0 -2.066799 -3.251109 0.593431 36 1 0 -2.879742 -3.702171 0.367056 37 17 0 1.670382 3.223705 -0.903366 38 1 0 0.735587 -3.460714 0.271111 39 35 0 2.803722 -1.406248 0.636583 40 8 0 0.102636 2.648912 1.664580 41 6 0 0.670430 2.108641 2.861558 42 1 0 1.695237 1.774326 2.697249 43 1 0 0.649073 2.861772 3.646512 44 1 0 0.049479 1.266467 3.155560 45 1 0 0.597059 3.428728 1.393036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781225 0.2287844 0.1553775 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.3951220410 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3483444373 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000275 -0.000772 0.005198 Ang= 0.60 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list 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= 23201883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 1209. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 2774 1335. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2252 1319. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703755 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002298 -0.000005384 0.000000326 2 6 0.000001530 -0.000003588 -0.000005041 3 1 -0.000001596 0.000002211 0.000009716 4 1 -0.000001754 0.000001100 0.000005873 5 6 -0.000026261 -0.000011068 -0.000001172 6 1 -0.000001972 -0.000007593 -0.000048640 7 6 0.000010299 0.000023418 0.000002381 8 1 0.000011188 -0.000006404 -0.000029766 9 6 -0.000006080 0.000004284 -0.000008270 10 1 -0.000001592 0.000002069 0.000009363 11 6 -0.000014654 -0.000004481 0.000006107 12 6 0.000018645 0.000005131 -0.000004157 13 1 -0.000006895 -0.000008546 -0.000019848 14 6 0.000002066 -0.000018752 0.000015974 15 1 0.000008030 -0.000006671 -0.000011708 16 6 0.000001697 0.000015385 0.000004048 17 1 -0.000004313 -0.000000983 -0.000017964 18 6 0.000003291 -0.000006345 0.000001031 19 1 -0.000002504 0.000004461 -0.000006115 20 1 -0.000010446 -0.000002533 0.000000252 21 6 -0.000008729 0.000002061 0.000017091 22 1 -0.000013960 0.000003491 -0.000005102 23 8 -0.000001261 0.000027024 -0.000000912 24 1 0.000011457 -0.000000412 0.000016089 25 1 -0.000019106 0.000006735 -0.000011648 26 8 -0.000022066 -0.000002571 0.000035913 27 6 0.000011774 0.000001689 0.000026986 28 1 -0.000000174 0.000018577 -0.000017471 29 1 -0.000014698 -0.000002208 -0.000000130 30 1 0.000004090 -0.000001916 -0.000019168 31 6 0.000037866 0.000007272 -0.000007983 32 1 -0.000004783 -0.000001263 0.000002459 33 1 0.000009270 -0.000047691 -0.000020771 34 1 -0.000012172 0.000007345 0.000043887 35 8 0.000036354 0.000040801 0.000006498 36 1 -0.000037754 -0.000023716 -0.000018410 37 17 0.000002816 0.000020752 -0.000004020 38 1 0.000011619 -0.000017052 0.000018032 39 35 0.000009934 -0.000007046 0.000024751 40 8 0.000025986 -0.000006663 0.000043426 41 6 0.000036172 -0.000006210 -0.000020824 42 1 -0.000054559 -0.000000993 0.000006188 43 1 0.000007724 -0.000001671 -0.000021664 44 1 0.000011046 0.000004394 -0.000005904 45 1 -0.000007824 0.000003558 0.000010296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054559 RMS 0.000016454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 66 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 54 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00014 0.00030 0.00062 0.00088 Eigenvalues --- 0.00097 0.00190 0.00220 0.00293 0.00338 Eigenvalues --- 0.00347 0.00416 0.00450 0.00549 0.00595 Eigenvalues --- 0.00782 0.00851 0.00932 0.01068 0.01250 Eigenvalues --- 0.01368 0.01570 0.01765 0.01885 0.02168 Eigenvalues --- 0.02395 0.02593 0.02648 0.02864 0.03160 Eigenvalues --- 0.03215 0.03331 0.04051 0.04123 0.04250 Eigenvalues --- 0.04604 0.04917 0.04975 0.05038 0.05189 Eigenvalues --- 0.05380 0.05575 0.05667 0.05763 0.05927 Eigenvalues --- 0.06144 0.06149 0.06338 0.06430 0.06501 Eigenvalues --- 0.06848 0.07111 0.07404 0.07956 0.08259 Eigenvalues --- 0.09078 0.09296 0.09598 0.09895 0.10093 Eigenvalues --- 0.10529 0.10807 0.11244 0.11334 0.11791 Eigenvalues --- 0.12760 0.13057 0.13427 0.13449 0.14106 Eigenvalues --- 0.14857 0.14955 0.15841 0.16227 0.17506 Eigenvalues --- 0.18171 0.18540 0.19175 0.19285 0.19628 Eigenvalues --- 0.20968 0.23658 0.24147 0.25433 0.27696 Eigenvalues --- 0.29748 0.31018 0.32373 0.34582 0.35931 Eigenvalues --- 0.38183 0.40631 0.44461 0.49089 0.49862 Eigenvalues --- 0.51504 0.53052 0.57167 0.58532 0.61204 Eigenvalues --- 0.63552 0.65957 0.67487 0.68464 0.72857 Eigenvalues --- 0.73210 0.73543 0.75729 0.76750 0.78927 Eigenvalues --- 0.80996 0.81013 0.81992 0.83608 0.84036 Eigenvalues --- 0.84207 0.84890 0.85434 0.86250 0.87437 Eigenvalues --- 0.87840 0.89082 0.91099 0.92021 0.93014 Eigenvalues --- 0.95587 0.98910 1.18578 1.20372 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54332 0.45159 -0.26610 -0.21839 -0.21150 Z43 Z45 X4 Z23 Z3 1 -0.19457 -0.16281 -0.14725 -0.13786 0.13151 RFO step: Lambda0=1.837576154D-09 Lambda=-5.68119775D-07. Linear search not attempted -- option 19 set. TrRot= -0.000488 0.000065 0.000533 -0.299719 -0.000149 0.299735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50569 0.00000 0.00000 -0.00089 -0.00144 -0.50713 Y1 2.47707 -0.00001 0.00000 0.00048 0.00054 2.47761 Z1 0.14487 0.00000 0.00000 0.00051 0.00086 0.14574 X2 -2.88004 0.00000 0.00000 -0.00132 -0.00170 -2.88174 Y2 3.24077 0.00000 0.00000 0.00013 0.00010 3.24087 Z2 -1.13157 -0.00001 0.00000 0.00107 0.00105 -1.13052 X3 -2.64722 0.00000 0.00000 -0.00110 -0.00119 -2.64840 Y3 2.94350 0.00000 0.00000 0.00162 0.00151 2.94500 Z3 -3.16131 0.00001 0.00000 0.00087 0.00090 -3.16041 X4 -3.09414 0.00000 0.00000 -0.00219 -0.00264 -3.09678 Y4 5.27520 0.00000 0.00000 -0.00008 -0.00011 5.27509 Z4 -0.89291 0.00001 0.00000 0.00232 0.00218 -0.89073 X5 -5.26142 -0.00003 0.00000 -0.00098 -0.00147 -5.26289 Y5 1.88352 -0.00001 0.00000 -0.00117 -0.00120 1.88231 Z5 -0.21280 0.00000 0.00000 0.00019 -0.00011 -0.21291 X6 -5.24755 0.00000 0.00000 -0.00082 -0.00160 -5.24915 Y6 1.83430 -0.00001 0.00000 -0.00262 -0.00256 1.83174 Z6 1.85475 -0.00005 0.00000 0.00006 -0.00024 1.85451 X7 -5.14873 0.00001 0.00000 -0.00104 -0.00156 -5.15028 Y7 -2.67142 0.00002 0.00000 -0.00118 -0.00118 -2.67260 Z7 0.52735 0.00000 0.00000 -0.00235 -0.00243 0.52492 X8 -4.63773 0.00001 0.00000 -0.00149 -0.00229 -4.64002 Y8 -1.99437 -0.00001 0.00000 -0.00207 -0.00197 -1.99635 Z8 2.41727 -0.00003 0.00000 -0.00202 -0.00206 2.41521 X9 -3.02673 -0.00001 0.00000 -0.00056 -0.00092 -3.02766 Y9 -4.43637 0.00000 0.00000 -0.00059 -0.00059 -4.43697 Z9 -0.38786 -0.00001 0.00000 -0.00217 -0.00187 -0.38973 X10 -3.34272 0.00000 0.00000 0.00074 0.00067 -3.34205 Y10 -4.87446 0.00000 0.00000 0.00061 0.00051 -4.87394 Z10 -2.38692 0.00001 0.00000 -0.00260 -0.00232 -2.38924 X11 -0.42339 -0.00001 0.00000 -0.00096 -0.00138 -0.42476 Y11 -3.24920 0.00000 0.00000 -0.00042 -0.00036 -3.24956 Z11 -0.09891 0.00001 0.00000 0.00023 0.00084 -0.09807 X12 1.81201 0.00002 0.00000 -0.00003 -0.00032 1.81169 Y12 -4.90433 0.00001 0.00000 0.00003 0.00009 -4.90424 Z12 -0.82783 0.00000 0.00000 0.00176 0.00277 -0.82506 X13 1.35318 -0.00001 0.00000 0.00146 0.00143 1.35461 Y13 -6.02804 -0.00001 0.00000 0.00011 0.00009 -6.02795 Z13 -2.49639 -0.00002 0.00000 0.00125 0.00224 -2.49415 X14 3.81622 0.00000 0.00000 0.00004 -0.00018 3.81604 Y14 -2.97179 -0.00002 0.00000 0.00061 0.00067 -2.97112 Z14 -1.55110 0.00002 0.00000 0.00349 0.00470 -1.54640 X15 5.30769 0.00001 0.00000 0.00140 0.00136 5.30905 Y15 -3.71750 -0.00001 0.00000 0.00108 0.00111 -3.71639 Z15 -2.73719 -0.00001 0.00000 0.00488 0.00634 -2.73085 X16 2.22078 0.00000 0.00000 0.00039 0.00033 2.22111 Y16 -1.01197 0.00002 0.00000 -0.00012 -0.00015 -1.01212 Z16 -2.92275 0.00000 0.00000 0.00190 0.00279 -2.91995 X17 1.98227 0.00000 0.00000 0.00157 0.00180 1.98407 Y17 -1.73961 0.00000 0.00000 -0.00111 -0.00122 -1.74083 Z17 -4.84130 -0.00002 0.00000 0.00206 0.00296 -4.83834 X18 2.94655 0.00000 0.00000 -0.00055 -0.00062 2.94592 Y18 1.75249 -0.00001 0.00000 0.00000 -0.00002 1.75247 Z18 -3.09896 0.00000 0.00000 0.00072 0.00159 -3.09736 X19 2.02774 0.00000 0.00000 -0.00067 -0.00052 2.02722 Y19 2.54993 0.00000 0.00000 -0.00122 -0.00133 2.54860 Z19 -4.75827 -0.00001 0.00000 0.00015 0.00086 -4.75741 X20 4.97509 -0.00001 0.00000 -0.00064 -0.00069 4.97440 Y20 1.98767 0.00000 0.00000 0.00066 0.00066 1.98833 Z20 -3.33639 0.00000 0.00000 0.00085 0.00200 -3.33439 X21 2.07242 -0.00001 0.00000 -0.00140 -0.00184 2.07059 Y21 3.27554 0.00000 0.00000 0.00104 0.00111 3.27664 Z21 -0.78044 0.00002 0.00000 -0.00024 0.00044 -0.78000 X22 3.41643 -0.00001 0.00000 -0.00120 -0.00184 3.41459 Y22 3.08866 0.00000 0.00000 0.00262 0.00278 3.09144 Z22 0.75276 -0.00001 0.00000 -0.00029 0.00060 0.75336 X23 -0.19588 0.00000 0.00000 -0.00013 -0.00036 -0.19624 Y23 -1.07037 0.00003 0.00000 -0.00005 -0.00006 -1.07043 Z23 -1.70757 0.00000 0.00000 0.00073 0.00128 -1.70629 X24 -0.20613 0.00001 0.00000 -0.00247 -0.00319 -0.20932 Y24 -2.63472 0.00000 0.00000 -0.00071 -0.00057 -2.63529 Z24 1.86851 0.00002 0.00000 0.00049 0.00111 1.86962 X25 -0.54998 -0.00002 0.00000 -0.00068 -0.00144 -0.55141 Y25 1.19355 0.00001 0.00000 0.00044 0.00057 1.19412 Z25 1.71919 -0.00001 0.00000 0.00048 0.00088 1.72007 X26 -5.29085 -0.00002 0.00000 -0.00054 -0.00085 -5.29170 Y26 -0.61303 0.00000 0.00000 -0.00045 -0.00052 -0.61355 Z26 -1.17606 0.00004 0.00000 -0.00133 -0.00153 -1.17758 X27 -7.69754 0.00001 0.00000 -0.00105 -0.00157 -7.69910 Y27 -3.98509 0.00000 0.00000 -0.00126 -0.00129 -3.98638 Z27 0.66145 0.00003 0.00000 -0.00415 -0.00454 0.65691 X28 -7.69202 0.00000 0.00000 -0.00173 -0.00241 -7.69443 Y28 -5.50915 0.00002 0.00000 -0.00196 -0.00193 -5.51108 Z28 2.04583 -0.00002 0.00000 -0.00502 -0.00534 2.04048 X29 -9.13824 -0.00001 0.00000 -0.00158 -0.00220 -9.14044 Y29 -2.62705 0.00000 0.00000 -0.00173 -0.00176 -2.62881 Z29 1.22424 0.00000 0.00000 -0.00425 -0.00490 1.21934 X30 -8.21118 0.00000 0.00000 0.00004 -0.00020 -8.21138 Y30 -4.75138 0.00000 0.00000 -0.00025 -0.00037 -4.75175 Z30 -1.18315 -0.00002 0.00000 -0.00499 -0.00542 -1.18857 X31 -7.61629 0.00004 0.00000 -0.00143 -0.00182 -7.61811 Y31 3.25874 0.00001 0.00000 -0.00110 -0.00121 3.25754 Z31 -1.10380 -0.00001 0.00000 0.00180 0.00110 -1.10270 X32 -9.29686 0.00000 0.00000 -0.00106 -0.00152 -9.29838 Y32 2.25639 0.00000 0.00000 -0.00178 -0.00188 2.25451 Z32 -0.46868 0.00000 0.00000 0.00186 0.00097 -0.46771 X33 -7.66967 0.00001 0.00000 -0.00146 -0.00198 -7.67165 Y33 5.17607 -0.00005 0.00000 -0.00173 -0.00180 5.17427 Z33 -0.35243 -0.00002 0.00000 0.00305 0.00226 -0.35017 X34 -7.65063 -0.00001 0.00000 -0.00241 -0.00250 -7.65313 Y34 3.35939 0.00001 0.00000 0.00039 0.00019 3.35958 Z34 -3.16264 0.00004 0.00000 0.00195 0.00124 -3.16140 X35 -2.91672 0.00004 0.00000 -0.00136 -0.00189 -2.91861 Y35 -6.66430 0.00004 0.00000 -0.00145 -0.00139 -6.66569 Z35 1.08154 0.00001 0.00000 -0.00347 -0.00306 1.07848 X36 -4.27137 -0.00004 0.00000 -0.00146 -0.00190 -4.27327 Y36 -7.76424 -0.00002 0.00000 -0.00096 -0.00094 -7.76518 Z36 0.60756 -0.00002 0.00000 -0.00460 -0.00433 0.60323 X37 2.10680 0.00000 0.00000 -0.00285 -0.00321 2.10359 Y37 6.56384 0.00002 0.00000 0.00064 0.00067 6.56451 Z37 -1.63266 0.00000 0.00000 -0.00229 -0.00175 -1.63441 X38 2.39031 0.00001 0.00000 -0.00086 -0.00135 2.38896 Y38 -6.17215 -0.00002 0.00000 -0.00002 0.00012 -6.17204 Z38 0.67403 0.00002 0.00000 0.00212 0.00327 0.67730 X39 5.56567 0.00001 0.00000 -0.00341 -0.00408 5.56159 Y39 -1.68653 -0.00001 0.00000 0.00124 0.00146 -1.68507 Z39 1.46154 0.00002 0.00000 0.00530 0.00670 1.46825 X40 -0.81782 0.00003 0.00000 0.00192 0.00091 -0.81691 Y40 5.02561 -0.00001 0.00000 -0.00021 -0.00002 5.02559 Z40 3.11983 0.00004 0.00000 0.00155 0.00175 3.12157 X41 0.32250 0.00004 0.00000 0.01250 0.01117 0.33367 Y41 4.21186 -0.00001 0.00000 0.00191 0.00222 4.21408 Z41 5.43232 -0.00002 0.00000 -0.00307 -0.00268 5.42964 X42 2.34793 -0.00005 0.00000 0.01187 0.01058 2.35851 Y42 3.91128 0.00000 0.00000 0.00481 0.00514 3.91642 Z42 5.20155 0.00001 0.00000 -0.01114 -0.01045 5.19111 X43 -0.01218 0.00001 0.00000 0.01663 0.01506 0.00288 Y43 5.61690 0.00000 0.00000 0.00178 0.00215 5.61905 Z43 6.89564 -0.00002 0.00000 -0.00209 -0.00181 6.89383 X44 -0.58922 0.00001 0.00000 0.01739 0.01601 -0.57321 Y44 2.44973 0.00000 0.00000 0.00067 0.00099 2.45073 Z44 5.96344 -0.00001 0.00000 0.00097 0.00131 5.96475 X45 -0.12362 -0.00001 0.00000 -0.00367 -0.00464 -0.12827 Y45 6.63179 0.00000 0.00000 0.00161 0.00179 6.63358 Z45 2.62369 0.00001 0.00000 -0.00038 -0.00016 2.62353 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.016011 0.001800 NO RMS Displacement 0.003236 0.001200 NO Predicted change in Energy=-2.891357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268363 1.311095 0.077120 2 6 0 -1.524953 1.714994 -0.598245 3 1 0 -1.401475 1.558429 -1.672416 4 1 0 -1.638748 2.791459 -0.471353 5 6 0 -2.785001 0.996077 -0.112665 6 1 0 -2.777732 0.969314 0.981364 7 6 0 -2.725413 -1.414276 0.277775 8 1 0 -2.455393 -1.056422 1.278074 9 6 0 -1.602167 -2.347942 -0.206236 10 1 0 -1.768539 -2.579179 -1.264333 11 6 0 -0.224776 -1.719596 -0.051896 12 6 0 0.958704 -2.595213 -0.436603 13 1 0 0.716828 -3.189851 -1.319848 14 6 0 2.019359 -1.572249 -0.818318 15 1 0 2.809429 -1.966630 -1.445106 16 6 0 1.175363 -0.535590 -1.545173 17 1 0 1.049923 -0.921207 -2.560341 18 6 0 1.558915 0.927369 -1.639054 19 1 0 1.072761 1.348661 -2.517511 20 1 0 2.632339 1.052177 -1.764481 21 6 0 1.095707 1.733926 -0.412761 22 1 0 1.806925 1.635917 0.398658 23 8 0 -0.103848 -0.566446 -0.902930 24 1 0 -0.110767 -1.394537 0.989361 25 1 0 -0.291796 0.631900 0.910223 26 8 0 -2.800245 -0.324679 -0.623150 27 6 0 -4.074190 -2.109502 0.347622 28 1 0 -4.071718 -2.916338 1.079777 29 1 0 -4.836914 -1.391107 0.645247 30 1 0 -4.345275 -2.514516 -0.628963 31 6 0 -4.031332 1.723814 -0.583525 32 1 0 -4.920490 1.193033 -0.247500 33 1 0 -4.059663 2.738104 -0.185301 34 1 0 -4.049865 1.777813 -1.672939 35 8 0 -1.544463 -3.527331 0.570709 36 1 0 -2.261317 -4.109156 0.319215 37 17 0 1.113172 3.473790 -0.864891 38 1 0 1.264181 -3.266100 0.358414 39 35 0 2.943065 -0.891701 0.776962 40 8 0 -0.432293 2.659427 1.651866 41 6 0 0.176569 2.229993 2.873241 42 1 0 1.248069 2.072481 2.747016 43 1 0 0.001524 2.973474 3.648058 44 1 0 -0.303331 1.296868 3.156409 45 1 0 -0.067875 3.510339 1.388313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482656 0.000000 3 H 2.099046 1.092522 0.000000 4 H 2.090515 1.089875 1.737588 0.000000 5 C 2.543368 1.529820 2.159446 2.160081 0.000000 6 H 2.689127 2.149571 3.046915 2.593816 1.094381 7 C 3.674915 3.464224 3.793816 4.407975 2.442498 8 H 3.439553 3.473764 4.080880 4.305065 2.501109 9 C 3.904852 4.082533 4.177283 5.146364 3.548283 10 H 4.379983 4.352348 4.173856 5.430416 3.891271 11 C 3.033748 3.712865 3.841374 4.746038 3.732737 12 C 4.126602 4.977204 4.934615 5.980317 5.197849 13 H 4.814628 5.440938 5.211304 6.484193 5.589463 14 C 3.788028 4.839065 4.715161 5.704742 5.493280 15 H 4.746941 5.749643 5.496310 6.585885 6.469210 16 C 2.850688 3.640537 3.322831 4.487935 4.481358 17 H 3.698277 4.174849 3.598105 5.037530 4.936977 18 C 2.536029 3.348713 3.027088 3.881160 4.604801 19 H 2.920982 3.250523 2.622982 3.690625 4.559598 20 H 3.445665 4.368353 4.066500 4.789516 5.663852 21 C 1.509787 2.627284 2.802401 2.932414 3.961612 22 H 2.125022 3.478718 3.819579 3.736958 4.664401 23 O 2.124317 2.705059 2.605963 3.717217 3.202278 24 H 2.859626 3.766908 4.179832 4.689453 3.752469 25 H 1.075135 2.229180 2.959708 2.895984 2.719374 26 O 3.094601 2.405671 2.569749 3.329029 1.416059 27 C 5.124253 4.692551 4.967663 5.533671 3.393890 28 H 5.774254 5.545359 5.893073 6.395646 4.287721 29 H 5.338194 4.707783 5.086607 5.382278 3.237812 30 H 5.635162 5.083691 5.132605 5.958481 3.876246 31 C 3.842749 2.506437 2.851172 2.622386 1.518107 32 H 4.664933 3.453279 3.814101 3.657172 2.148787 33 H 4.059455 2.764423 3.266360 2.438341 2.159791 34 H 4.192885 2.744830 2.657460 2.878328 2.155329 35 O 5.028163 5.371108 5.560307 6.404833 4.739953 36 H 5.780103 5.941774 6.068562 6.973598 5.150162 37 Cl 2.733729 3.181850 3.262538 2.862431 4.679814 38 H 4.835135 5.788417 5.874188 6.768274 5.897792 39 Br 3.956685 5.352498 5.556764 6.009739 6.096383 40 O 2.079591 2.673735 3.633506 2.445613 3.378689 41 C 2.976681 3.900207 4.858418 3.846677 4.382817 42 H 3.163482 4.359841 5.178389 4.382754 5.059849 43 H 3.948157 4.684549 5.681391 4.437699 5.081128 44 H 3.079520 3.970468 4.959021 4.144610 4.115338 45 H 2.568287 3.048401 3.867364 2.538264 3.994649 6 7 8 9 10 6 H 0.000000 7 C 2.485815 0.000000 8 H 2.072569 1.096161 0.000000 9 C 3.714368 1.538727 2.144574 0.000000 10 H 4.318962 2.156549 3.042103 1.095773 0.000000 11 C 3.849084 2.540687 2.680349 1.521790 2.142917 12 C 5.355132 3.934167 4.118745 2.583074 2.850131 13 H 5.899677 4.189761 4.622090 2.706785 2.559893 14 C 5.719308 4.872293 4.968335 3.753904 3.944745 15 H 6.761944 5.823048 5.996877 4.598083 4.622303 16 C 4.926975 4.394460 4.628647 3.576596 3.594675 17 H 5.546953 4.748809 5.199899 3.822429 3.517419 18 C 5.067036 5.245284 5.344131 4.772113 4.848531 19 H 5.216544 5.465672 5.713034 5.114890 5.007132 20 H 6.067569 6.241771 6.291927 5.649776 5.727532 21 C 4.187092 4.998897 4.822372 4.897225 5.247090 22 H 4.669366 5.464465 5.117559 5.278156 5.772046 23 O 3.613693 2.997580 3.244475 2.429829 2.636836 24 H 3.563784 2.709819 2.386409 2.136050 3.038210 25 H 2.509738 3.241808 2.768916 3.441367 4.149758 26 O 2.061405 1.415800 2.066162 2.388054 2.560919 27 C 3.400226 1.519018 2.143647 2.544506 2.852196 28 H 4.096630 2.170699 2.472067 2.841758 3.303507 29 H 3.150364 2.143364 2.486790 3.479101 3.804331 30 H 4.145771 2.157928 3.055238 2.780483 2.654702 31 C 2.142349 3.506404 3.698491 4.756299 4.909122 32 H 2.480236 3.448527 3.669349 4.852986 5.019794 33 H 2.476505 4.385992 4.371907 5.648680 5.889572 34 H 3.052428 3.968487 4.391321 5.016402 4.935057 35 O 4.680748 2.438330 2.726821 1.413483 2.077638 36 H 5.147425 2.734863 3.205661 1.952550 2.256387 37 Cl 4.981986 6.319305 6.152217 6.457511 6.715820 38 H 5.887603 4.399161 4.423086 3.062319 3.507500 39 Br 6.019358 5.714360 5.424168 4.873033 5.404968 40 O 2.967683 4.872534 4.247374 5.467622 6.142700 41 C 3.727788 5.332789 4.502477 5.796944 6.635593 42 H 4.532281 5.834653 5.065911 6.032054 6.843156 43 H 4.341910 6.168253 5.281414 6.763496 7.622117 44 H 3.310705 4.637167 3.701012 5.126304 6.059169 45 H 3.737076 5.705053 5.154386 6.262275 6.856458 11 12 13 14 15 11 C 0.000000 12 C 1.521621 0.000000 13 H 2.157771 1.091889 0.000000 14 C 2.375975 1.522219 2.136529 0.000000 15 H 3.347903 2.199403 2.427125 1.082870 0.000000 16 C 2.364769 2.349024 2.702985 1.521614 2.174410 17 H 2.924821 2.705712 2.607014 2.097213 2.330776 18 C 3.564695 3.770242 4.214559 2.670900 3.158581 19 H 4.144522 4.460642 4.707354 3.509276 3.893228 20 H 4.333449 4.227028 4.675648 2.856323 3.040816 21 C 3.714930 4.331371 5.020950 3.456646 4.206744 22 H 3.948452 4.395407 5.237329 3.437803 4.169272 23 O 1.438275 2.337171 2.780213 2.350916 3.277445 24 H 1.096757 2.149131 3.039822 2.799415 3.844666 25 H 2.541593 3.713751 4.538318 3.631469 4.681616 26 O 2.984153 4.395433 4.589598 4.982280 5.902547 27 C 3.889683 5.116732 5.186663 6.227311 7.114667 28 H 4.184715 5.263808 5.363132 6.520013 7.391019 29 H 4.676081 6.017430 6.159638 7.013082 7.947789 30 H 4.235967 5.308080 5.153474 6.436792 7.221915 31 C 5.160384 6.601214 6.872503 6.894202 7.820339 32 H 5.529141 6.996534 7.220732 7.492271 8.436194 33 H 5.881772 7.327444 7.696929 7.478928 8.420573 34 H 5.430557 6.762961 6.893745 6.984896 7.818098 35 O 2.323170 2.854710 2.966739 4.295646 5.045361 36 H 3.161522 3.637557 3.521505 5.104319 5.780632 37 Cl 5.424234 6.086056 6.690903 5.126973 5.728185 38 H 2.185641 1.084186 1.766910 2.196389 2.707230 39 Br 3.377518 2.883120 3.825472 1.965018 2.472027 40 O 4.703372 5.823042 6.660753 5.479005 6.442080 41 C 4.931202 5.903339 6.873761 5.610751 6.572040 42 H 4.937916 5.657431 6.671862 5.156603 6.027117 43 H 5.980450 6.972154 7.948480 6.684593 7.630811 44 H 4.404366 5.445251 6.419366 5.424498 6.443107 45 H 5.426880 6.454606 7.269281 5.921019 6.804728 16 17 18 19 20 16 C 0.000000 17 H 1.093161 0.000000 18 C 1.515314 2.127223 0.000000 19 H 2.122822 2.270387 1.088815 0.000000 20 H 2.166075 2.651731 1.087910 1.757054 0.000000 21 C 2.537598 3.415249 1.539120 2.139843 2.157120 22 H 2.982079 3.983417 2.171594 3.020853 2.387725 23 O 1.431715 2.050379 2.353326 2.767475 3.293772 24 H 2.969138 3.764522 3.884283 4.606954 4.592895 25 H 3.089427 4.032018 3.164056 3.758341 3.985127 26 O 4.086572 4.351132 4.647791 4.624808 5.719383 27 C 5.798075 6.010393 6.700846 6.830738 7.709392 28 H 6.331680 6.592588 7.339629 7.589227 8.293569 29 H 6.455797 6.719483 7.176350 7.241107 8.219864 30 H 5.935742 5.947858 6.908424 6.917070 7.918194 31 C 5.756678 6.059958 5.744504 5.471088 6.800754 32 H 6.467729 6.742780 6.632472 6.410634 7.704952 33 H 6.322327 6.718575 6.079521 5.806164 7.079481 34 H 5.715869 5.837810 5.672990 5.209488 6.722111 35 O 4.563433 4.829720 5.861601 6.337370 6.623495 36 H 5.296893 5.423944 6.617823 6.996489 7.411411 37 Cl 4.067158 4.711109 2.698568 2.692389 2.996888 38 H 3.329747 3.750141 4.654238 5.440920 5.002605 39 Br 2.940050 3.836984 3.325962 4.401228 3.214676 40 O 4.797265 5.723687 4.218423 4.622445 4.862781 41 C 5.307393 6.341657 4.895765 5.535351 5.378338 42 H 5.022968 6.096676 4.543734 5.316944 4.828128 43 H 6.376604 7.403506 5.879249 6.465432 6.317289 44 H 5.258261 6.279521 5.157612 5.838637 5.735258 45 H 5.149808 6.039862 4.299201 4.607533 4.824295 21 22 23 24 25 21 C 0.000000 22 H 1.083438 0.000000 23 O 2.640248 3.193053 0.000000 24 H 3.634391 3.634573 2.065562 0.000000 25 H 2.211315 2.382096 2.181486 2.036045 0.000000 26 O 4.411412 5.110190 2.721633 3.313319 3.091698 27 C 6.486752 6.972681 4.439428 4.078202 4.705136 28 H 7.110197 7.466284 5.019672 4.244195 5.187152 29 H 6.788313 7.305085 5.047656 4.738659 4.982054 30 H 6.906539 7.492107 4.675440 4.669517 5.357212 31 C 5.129891 5.920950 4.557679 5.250610 4.172252 32 H 6.042723 6.772871 5.169661 5.599891 4.804165 33 H 5.257181 5.997723 5.204183 5.835438 4.453436 34 H 5.297818 6.213987 4.653978 5.715604 4.702012 35 O 5.968126 6.157965 3.607467 2.603760 4.357022 36 H 6.778422 7.040083 4.324246 3.527481 5.167776 37 Cl 1.797736 2.335728 4.219726 5.351344 3.633360 38 H 5.061952 4.932136 3.278814 2.406518 4.233198 39 Br 3.423753 2.796923 3.494497 3.102232 3.578190 40 O 2.730205 2.762643 4.128089 4.120305 2.163479 41 C 3.448000 3.022341 4.707247 4.094970 2.574239 42 H 3.181512 2.453098 4.702523 4.117766 2.796473 43 H 4.384514 3.950586 5.766597 5.114763 3.614519 44 H 3.858406 3.489029 4.471014 3.460757 2.342577 45 H 2.784498 2.829796 4.676672 4.921260 2.926452 26 27 28 29 30 26 O 0.000000 27 C 2.398109 0.000000 28 H 3.351612 1.089515 0.000000 29 H 2.625666 1.089229 1.760872 0.000000 30 H 2.680026 1.091440 1.776538 1.768437 0.000000 31 C 2.390285 3.945019 4.929423 3.444064 4.250184 32 H 2.634388 3.460799 4.401024 2.735281 3.771247 33 H 3.340431 4.876833 5.794245 4.283026 5.279055 34 H 2.661592 4.381150 5.441780 4.004433 4.427329 35 O 3.641329 2.908527 2.649430 3.925461 3.210850 36 H 3.937101 2.699247 2.297568 3.758695 2.790125 37 Cl 5.459087 7.716998 8.455681 7.832704 8.106177 38 H 5.112240 5.462239 5.395787 6.389150 5.745067 39 Br 5.938640 7.135071 7.307396 7.797104 7.598030 40 O 4.437092 6.140615 6.682953 6.068014 6.876285 41 C 5.254762 6.578671 6.910078 6.573532 7.431209 42 H 5.787334 7.181400 7.481185 7.310327 7.982685 43 H 6.080374 7.303491 7.607711 7.174742 8.204000 44 H 4.811347 5.806205 6.021980 5.838194 6.722574 45 H 5.120467 6.979699 7.578134 6.878957 7.659270 31 32 33 34 35 31 C 0.000000 32 H 1.088688 0.000000 33 H 1.090032 1.769783 0.000000 34 H 1.090909 1.769698 1.770683 0.000000 35 O 5.923790 5.860790 6.793634 6.281365 0.000000 36 H 6.162096 5.958655 7.097433 6.467146 0.956896 37 Cl 5.441277 6.479822 5.268899 5.494199 7.624937 38 H 7.336822 7.648605 8.042973 7.603061 2.828744 39 Br 7.571925 8.199459 7.946045 7.875873 5.208358 40 O 4.338828 5.089383 4.066841 4.991833 6.378229 41 C 5.469175 6.065832 5.249621 6.223742 6.435090 42 H 6.251891 6.913152 6.100292 6.905862 6.625137 43 H 5.977615 6.524689 5.589570 6.793848 7.356672 44 H 5.297865 5.737206 5.230126 6.131103 5.612410 45 H 4.773762 5.620823 4.359700 5.313111 7.237236 36 37 38 39 40 36 H 0.000000 37 Cl 8.383934 0.000000 38 H 3.625109 6.851671 0.000000 39 Br 6.135727 5.010159 2.937960 0.000000 40 O 7.136877 3.063611 6.297851 4.976847 0.000000 41 C 7.256111 4.049431 6.141197 4.668282 1.430693 42 H 7.511500 3.876562 5.848601 3.942144 2.089850 43 H 8.146490 4.674697 7.165777 5.642290 2.066786 44 H 6.411589 4.787100 5.577325 4.581560 2.033924 45 H 8.000678 2.544236 6.982492 5.368190 0.962450 41 42 43 44 45 41 C 0.000000 42 H 1.090346 0.000000 43 H 1.088002 1.782565 0.000000 44 H 1.086835 1.782139 1.773602 0.000000 45 H 1.975867 2.375966 2.323680 2.842719 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016452 1.311193 0.077559 2 6 0 -1.211404 1.929775 -0.545110 3 1 0 -1.157066 1.768187 -1.624249 4 1 0 -1.136669 3.008321 -0.407340 5 6 0 -2.555488 1.427660 -0.014385 6 1 0 -2.511296 1.386255 1.078319 7 6 0 -2.889467 -0.962931 0.358883 8 1 0 -2.525036 -0.668405 1.349848 9 6 0 -1.959444 -2.066522 -0.174805 10 1 0 -2.202585 -2.253012 -1.226862 11 6 0 -0.490797 -1.681542 -0.071312 12 6 0 0.512135 -2.739335 -0.507810 13 1 0 0.139838 -3.273457 -1.384354 14 6 0 1.715190 -1.905229 -0.925035 15 1 0 2.402825 -2.419301 -1.584956 16 6 0 1.031609 -0.731962 -1.611673 17 1 0 0.804313 -1.078054 -2.623383 18 6 0 1.653123 0.646392 -1.711854 19 1 0 1.212179 1.154706 -2.567835 20 1 0 2.726646 0.589900 -1.878905 21 6 0 1.379860 1.503996 -0.463361 22 1 0 2.094572 1.277183 0.318675 23 8 0 -0.209072 -0.554677 -0.919511 24 1 0 -0.284005 -1.393536 0.966555 25 1 0 -0.122711 0.635231 0.906836 26 8 0 -2.813181 0.134952 -0.531804 27 6 0 -4.332725 -1.421483 0.477862 28 1 0 -4.438883 -2.226343 1.204479 29 1 0 -4.951153 -0.588527 0.809753 30 1 0 -4.705277 -1.762608 -0.489650 31 6 0 -3.677819 2.361100 -0.431171 32 1 0 -4.630498 1.983730 -0.063425 33 1 0 -3.519119 3.360528 -0.026043 34 1 0 -3.728324 2.431191 -1.518654 35 8 0 -2.072490 -3.248449 0.592138 36 1 0 -2.886417 -3.697784 0.365711 37 17 0 1.674030 3.221541 -0.905353 38 1 0 0.729769 -3.462116 0.270446 39 35 0 2.800574 -1.410441 0.636510 40 8 0 0.109866 2.647881 1.665643 41 6 0 0.683311 2.106515 2.859362 42 1 0 1.707178 1.772107 2.689891 43 1 0 0.666039 2.859036 3.644958 44 1 0 0.063671 1.264225 3.155679 45 1 0 0.602616 3.428377 1.393000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781088 0.2288228 0.1553868 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4419701685 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.3951887640 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000309 0.000843 Ang= -0.10 deg. 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= 23218572. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 2454 1016. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2420 1235. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703769 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005412 -0.000004358 -0.000000082 2 6 0.000001460 -0.000001687 0.000002440 3 1 -0.000002109 0.000000670 0.000005648 4 1 0.000000411 0.000000002 0.000002575 5 6 -0.000009267 0.000005687 0.000002949 6 1 0.000002544 -0.000001146 -0.000014973 7 6 -0.000006741 -0.000001978 -0.000006131 8 1 -0.000000642 0.000001069 0.000009417 9 6 0.000005812 -0.000003001 -0.000002819 10 1 -0.000001230 0.000000587 -0.000003493 11 6 -0.000000032 -0.000000215 -0.000003669 12 6 0.000006780 0.000001762 -0.000002969 13 1 -0.000001973 -0.000003011 -0.000007632 14 6 -0.000001175 -0.000002909 0.000004517 15 1 0.000006483 -0.000003583 -0.000007215 16 6 -0.000001635 0.000008769 -0.000000624 17 1 -0.000000954 0.000001303 -0.000005074 18 6 -0.000000903 0.000003007 0.000001392 19 1 0.000001782 -0.000000118 0.000002490 20 1 -0.000000651 -0.000000214 -0.000000353 21 6 0.000000104 0.000001395 0.000001832 22 1 -0.000001467 0.000000271 -0.000005625 23 8 -0.000004399 0.000007153 0.000001747 24 1 0.000003338 0.000002468 0.000009799 25 1 -0.000004830 0.000000576 -0.000005596 26 8 -0.000004852 0.000003825 0.000000993 27 6 -0.000006672 -0.000006024 -0.000013161 28 1 -0.000001418 -0.000001813 -0.000004093 29 1 0.000002858 -0.000002964 -0.000002039 30 1 0.000006900 0.000004472 0.000016679 31 6 0.000006873 -0.000007723 -0.000009353 32 1 0.000008266 0.000004110 -0.000004919 33 1 0.000003474 -0.000006355 -0.000003636 34 1 -0.000002569 -0.000001035 0.000022655 35 8 0.000007195 0.000009050 0.000002323 36 1 -0.000010778 -0.000002317 -0.000006784 37 17 -0.000002711 -0.000003655 0.000006939 38 1 0.000002967 -0.000002890 0.000002308 39 35 0.000003933 0.000003135 0.000007762 40 8 -0.000000506 0.000002655 0.000005667 41 6 0.000006870 -0.000005370 -0.000002883 42 1 -0.000006762 0.000003434 0.000004245 43 1 0.000000923 0.000002559 0.000000886 44 1 0.000001685 -0.000003243 -0.000002507 45 1 -0.000000968 -0.000002351 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022655 RMS 0.000005224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 67 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 57 58 59 61 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00009 0.00032 0.00064 0.00088 Eigenvalues --- 0.00098 0.00188 0.00220 0.00293 0.00339 Eigenvalues --- 0.00347 0.00417 0.00449 0.00550 0.00592 Eigenvalues --- 0.00781 0.00850 0.00931 0.01067 0.01250 Eigenvalues --- 0.01366 0.01569 0.01765 0.01885 0.02167 Eigenvalues --- 0.02395 0.02594 0.02648 0.02862 0.03160 Eigenvalues --- 0.03215 0.03331 0.04051 0.04123 0.04251 Eigenvalues --- 0.04604 0.04917 0.04975 0.05038 0.05190 Eigenvalues --- 0.05380 0.05575 0.05667 0.05763 0.05927 Eigenvalues --- 0.06144 0.06150 0.06337 0.06430 0.06501 Eigenvalues --- 0.06848 0.07111 0.07404 0.07955 0.08259 Eigenvalues --- 0.09078 0.09296 0.09599 0.09895 0.10093 Eigenvalues --- 0.10529 0.10807 0.11244 0.11334 0.11791 Eigenvalues --- 0.12760 0.13058 0.13427 0.13449 0.14107 Eigenvalues --- 0.14857 0.14957 0.15841 0.16227 0.17506 Eigenvalues --- 0.18171 0.18539 0.19175 0.19286 0.19627 Eigenvalues --- 0.20968 0.23659 0.24147 0.25434 0.27696 Eigenvalues --- 0.29748 0.31018 0.32374 0.34583 0.35940 Eigenvalues --- 0.38184 0.40631 0.44461 0.49089 0.49863 Eigenvalues --- 0.51504 0.53053 0.57167 0.58532 0.61204 Eigenvalues --- 0.63553 0.65956 0.67487 0.68464 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76749 0.78926 Eigenvalues --- 0.80995 0.81013 0.81992 0.83606 0.84036 Eigenvalues --- 0.84207 0.84890 0.85434 0.86251 0.87437 Eigenvalues --- 0.87841 0.89082 0.91099 0.92021 0.93015 Eigenvalues --- 0.95587 0.98910 1.18577 1.20371 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54330 0.45156 -0.26603 -0.21854 -0.21150 Z43 Z45 X4 Z23 Z3 1 -0.19437 -0.16270 -0.14719 -0.13794 0.13153 RFO step: Lambda0=4.712622410D-10 Lambda=-1.00065131D-07. Linear search not attempted -- option 19 set. TrRot= -0.000258 -0.000060 0.000319 0.054028 -0.000068 -0.054034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50713 -0.00001 0.00000 -0.00046 -0.00071 -0.50784 Y1 2.47761 0.00000 0.00000 -0.00019 -0.00025 2.47736 Z1 0.14574 0.00000 0.00000 0.00075 0.00104 0.14678 X2 -2.88174 0.00000 0.00000 -0.00054 -0.00070 -2.88244 Y2 3.24087 0.00000 0.00000 -0.00029 -0.00033 3.24054 Z2 -1.13052 0.00000 0.00000 0.00084 0.00098 -1.12954 X3 -2.64840 0.00000 0.00000 -0.00040 -0.00043 -2.64883 Y3 2.94500 0.00000 0.00000 0.00014 0.00011 2.94511 Z3 -3.16041 0.00001 0.00000 0.00080 0.00095 -3.15946 X4 -3.09678 0.00000 0.00000 -0.00086 -0.00102 -3.09781 Y4 5.27509 0.00000 0.00000 -0.00036 -0.00039 5.27470 Z4 -0.89073 0.00000 0.00000 0.00112 0.00125 -0.88947 X5 -5.26289 -0.00001 0.00000 -0.00056 -0.00079 -5.26368 Y5 1.88231 0.00001 0.00000 -0.00061 -0.00063 1.88168 Z5 -0.21291 0.00000 0.00000 0.00033 0.00030 -0.21261 X6 -5.24915 0.00000 0.00000 -0.00071 -0.00108 -5.25023 Y6 1.83174 0.00000 0.00000 -0.00119 -0.00123 1.83051 Z6 1.85451 -0.00001 0.00000 0.00028 0.00025 1.85476 X7 -5.15028 -0.00001 0.00000 -0.00097 -0.00128 -5.15156 Y7 -2.67260 0.00000 0.00000 -0.00094 -0.00097 -2.67356 Z7 0.52492 -0.00001 0.00000 -0.00116 -0.00119 0.52373 X8 -4.64002 0.00000 0.00000 -0.00179 -0.00223 -4.64225 Y8 -1.99635 0.00000 0.00000 -0.00164 -0.00168 -1.99802 Z8 2.41521 0.00001 0.00000 -0.00062 -0.00062 2.41459 X9 -3.02766 0.00001 0.00000 -0.00044 -0.00070 -3.02836 Y9 -4.43697 0.00000 0.00000 -0.00038 -0.00042 -4.43738 Z9 -0.38973 0.00000 0.00000 -0.00109 -0.00099 -0.39072 X10 -3.34205 0.00000 0.00000 0.00030 0.00017 -3.34188 Y10 -4.87394 0.00000 0.00000 0.00043 0.00040 -4.87354 Z10 -2.38924 0.00000 0.00000 -0.00140 -0.00133 -2.39057 X11 -0.42476 0.00000 0.00000 -0.00063 -0.00090 -0.42566 Y11 -3.24956 0.00000 0.00000 -0.00028 -0.00034 -3.24990 Z11 -0.09807 0.00000 0.00000 0.00021 0.00048 -0.09758 X12 1.81169 0.00001 0.00000 -0.00022 -0.00046 1.81123 Y12 -4.90424 0.00000 0.00000 -0.00004 -0.00010 -4.90435 Z12 -0.82506 0.00000 0.00000 0.00072 0.00115 -0.82391 X13 1.35461 0.00000 0.00000 0.00037 0.00024 1.35485 Y13 -6.02795 0.00000 0.00000 0.00004 -0.00002 -6.02797 Z13 -2.49415 -0.00001 0.00000 0.00049 0.00088 -2.49327 X14 3.81604 0.00000 0.00000 -0.00021 -0.00038 3.81565 Y14 -2.97112 0.00000 0.00000 0.00021 0.00013 -2.97099 Z14 -1.54640 0.00000 0.00000 0.00144 0.00201 -1.54439 X15 5.30905 0.00001 0.00000 0.00033 0.00023 5.30928 Y15 -3.71639 0.00000 0.00000 0.00042 0.00034 -3.71605 Z15 -2.73085 -0.00001 0.00000 0.00194 0.00260 -2.72825 X16 2.22111 0.00000 0.00000 -0.00009 -0.00016 2.22095 Y16 -1.01212 0.00001 0.00000 -0.00001 -0.00007 -1.01219 Z16 -2.91995 0.00000 0.00000 0.00094 0.00141 -2.91854 X17 1.98407 0.00000 0.00000 0.00027 0.00032 1.98439 Y17 -1.74083 0.00000 0.00000 -0.00027 -0.00032 -1.74115 Z17 -4.83834 -0.00001 0.00000 0.00098 0.00142 -4.83692 X18 2.94592 0.00000 0.00000 -0.00033 -0.00037 2.94555 Y18 1.75247 0.00000 0.00000 0.00001 -0.00006 1.75242 Z18 -3.09736 0.00000 0.00000 0.00071 0.00124 -3.09613 X19 2.02722 0.00000 0.00000 -0.00034 -0.00026 2.02697 Y19 2.54860 0.00000 0.00000 -0.00026 -0.00032 2.54828 Z19 -4.75741 0.00000 0.00000 0.00060 0.00106 -4.75635 X20 4.97440 0.00000 0.00000 -0.00035 -0.00037 4.97403 Y20 1.98833 0.00000 0.00000 0.00019 0.00011 1.98844 Z20 -3.33439 0.00000 0.00000 0.00078 0.00144 -3.33294 X21 2.07059 0.00000 0.00000 -0.00061 -0.00079 2.06979 Y21 3.27664 0.00000 0.00000 0.00010 0.00003 3.27668 Z21 -0.78000 0.00000 0.00000 0.00050 0.00097 -0.77904 X22 3.41459 0.00000 0.00000 -0.00048 -0.00077 3.41383 Y22 3.09144 0.00000 0.00000 0.00055 0.00046 3.09190 Z22 0.75336 -0.00001 0.00000 0.00039 0.00096 0.75431 X23 -0.19624 0.00000 0.00000 -0.00025 -0.00040 -0.19665 Y23 -1.07043 0.00001 0.00000 0.00000 -0.00005 -1.07048 Z23 -1.70629 0.00000 0.00000 0.00061 0.00091 -1.70538 X24 -0.20932 0.00000 0.00000 -0.00137 -0.00177 -0.21109 Y24 -2.63529 0.00000 0.00000 -0.00053 -0.00060 -2.63589 Z24 1.86962 0.00001 0.00000 0.00038 0.00068 1.87030 X25 -0.55141 0.00000 0.00000 -0.00046 -0.00083 -0.55224 Y25 1.19412 0.00000 0.00000 -0.00018 -0.00024 1.19388 Z25 1.72007 -0.00001 0.00000 0.00076 0.00105 1.72112 X26 -5.29170 0.00000 0.00000 -0.00059 -0.00077 -5.29247 Y26 -0.61355 0.00000 0.00000 -0.00031 -0.00033 -0.61388 Z26 -1.17758 0.00000 0.00000 -0.00042 -0.00046 -1.17804 X27 -7.69910 -0.00001 0.00000 -0.00086 -0.00119 -7.70029 Y27 -3.98638 -0.00001 0.00000 -0.00133 -0.00134 -3.98772 Z27 0.65691 -0.00001 0.00000 -0.00266 -0.00287 0.65404 X28 -7.69443 0.00000 0.00000 -0.00133 -0.00176 -7.69619 Y28 -5.51108 0.00000 0.00000 -0.00179 -0.00181 -5.51289 Z28 2.04048 0.00000 0.00000 -0.00315 -0.00337 2.03712 X29 -9.14044 0.00000 0.00000 -0.00123 -0.00158 -9.14203 Y29 -2.62881 0.00000 0.00000 -0.00167 -0.00168 -2.63049 Z29 1.21934 0.00000 0.00000 -0.00285 -0.00316 1.21618 X30 -8.21138 0.00001 0.00000 0.00002 -0.00019 -8.21157 Y30 -4.75175 0.00000 0.00000 -0.00086 -0.00086 -4.75261 Z30 -1.18857 0.00002 0.00000 -0.00300 -0.00326 -1.19183 X31 -7.61811 0.00001 0.00000 -0.00039 -0.00055 -7.61867 Y31 3.25754 -0.00001 0.00000 -0.00032 -0.00033 3.25721 Z31 -1.10270 -0.00001 0.00000 0.00047 0.00028 -1.10242 X32 -9.29838 0.00001 0.00000 -0.00048 -0.00069 -9.29907 Y32 2.25451 0.00000 0.00000 -0.00036 -0.00036 2.25415 Z32 -0.46771 0.00000 0.00000 0.00004 -0.00026 -0.46797 X33 -7.67165 0.00000 0.00000 -0.00033 -0.00054 -7.67219 Y33 5.17427 -0.00001 0.00000 -0.00048 -0.00049 5.17378 Z33 -0.35017 0.00000 0.00000 0.00086 0.00068 -0.34949 X34 -7.65313 0.00000 0.00000 -0.00020 -0.00022 -7.65336 Y34 3.35958 0.00000 0.00000 0.00012 0.00012 3.35970 Z34 -3.16140 0.00002 0.00000 0.00053 0.00034 -3.16105 X35 -2.91861 0.00001 0.00000 -0.00092 -0.00129 -2.91990 Y35 -6.66569 0.00001 0.00000 -0.00096 -0.00100 -6.66669 Z35 1.07848 0.00000 0.00000 -0.00194 -0.00185 1.07664 X36 -4.27327 -0.00001 0.00000 -0.00121 -0.00156 -4.27483 Y36 -7.76518 0.00000 0.00000 -0.00040 -0.00044 -7.76562 Z36 0.60323 -0.00001 0.00000 -0.00249 -0.00248 0.60074 X37 2.10359 0.00000 0.00000 -0.00119 -0.00130 2.10229 Y37 6.56451 0.00000 0.00000 -0.00004 -0.00010 6.56441 Z37 -1.63441 0.00001 0.00000 0.00010 0.00059 -1.63382 X38 2.38896 0.00000 0.00000 -0.00053 -0.00087 2.38808 Y38 -6.17204 0.00000 0.00000 -0.00010 -0.00018 -6.17221 Z38 0.67730 0.00000 0.00000 0.00080 0.00126 0.67856 X39 5.56159 0.00000 0.00000 -0.00152 -0.00188 5.55970 Y39 -1.68507 0.00000 0.00000 0.00045 0.00035 -1.68472 Z39 1.46825 0.00001 0.00000 0.00217 0.00286 1.47110 X40 -0.81691 0.00000 0.00000 0.00031 -0.00013 -0.81705 Y40 5.02559 0.00000 0.00000 -0.00034 -0.00041 5.02518 Z40 3.12157 0.00001 0.00000 0.00077 0.00105 3.12263 X41 0.33367 0.00001 0.00000 0.00782 0.00723 0.34089 Y41 4.21408 -0.00001 0.00000 0.00309 0.00301 4.21708 Z41 5.42964 0.00000 0.00000 -0.00175 -0.00139 5.42825 X42 2.35851 -0.00001 0.00000 0.00867 0.00808 2.36659 Y42 3.91642 0.00000 0.00000 0.01177 0.01168 3.92810 Z42 5.19111 0.00000 0.00000 -0.00544 -0.00494 5.18616 X43 0.00288 0.00000 0.00000 0.00450 0.00381 0.00669 Y43 5.61905 0.00000 0.00000 0.00087 0.00078 5.61984 Z43 6.89383 0.00000 0.00000 -0.00034 0.00000 6.89383 X44 -0.57321 0.00000 0.00000 0.01621 0.01557 -0.55765 Y44 2.45073 0.00000 0.00000 -0.00107 -0.00115 2.44958 Z44 5.96475 0.00000 0.00000 -0.00120 -0.00091 5.96384 X45 -0.12827 0.00000 0.00000 -0.00434 -0.00473 -0.13300 Y45 6.63358 0.00000 0.00000 0.00103 0.00096 6.63453 Z45 2.62353 0.00000 0.00000 -0.00134 -0.00101 2.62252 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.015566 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-5.414116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268738 1.310965 0.077671 2 6 0 -1.525324 1.714819 -0.597726 3 1 0 -1.401702 1.558487 -1.671912 4 1 0 -1.639288 2.791250 -0.470689 5 6 0 -2.785419 0.995741 -0.112509 6 1 0 -2.778303 0.968665 0.981497 7 6 0 -2.726090 -1.414789 0.277143 8 1 0 -2.456571 -1.057309 1.277744 9 6 0 -1.602537 -2.348162 -0.206759 10 1 0 -1.768447 -2.578968 -1.265034 11 6 0 -0.225251 -1.719775 -0.051639 12 6 0 0.958462 -2.595268 -0.435997 13 1 0 0.716955 -3.189862 -1.319384 14 6 0 2.019156 -1.572178 -0.817257 15 1 0 2.809550 -1.966451 -1.443730 16 6 0 1.175277 -0.535628 -1.544427 17 1 0 1.050094 -0.921377 -2.559587 18 6 0 1.558718 0.927339 -1.638399 19 1 0 1.072624 1.348493 -2.516950 20 1 0 2.632144 1.052236 -1.763718 21 6 0 1.095287 1.733942 -0.412248 22 1 0 1.806519 1.636162 0.399164 23 8 0 -0.104061 -0.566474 -0.902447 24 1 0 -0.111704 -1.394854 0.989719 25 1 0 -0.292233 0.631773 0.910780 26 8 0 -2.800654 -0.324853 -0.623394 27 6 0 -4.074818 -2.110213 0.346102 28 1 0 -4.072650 -2.917296 1.077996 29 1 0 -4.837751 -1.391995 0.643577 30 1 0 -4.345373 -2.514971 -0.630687 31 6 0 -4.031625 1.723641 -0.583375 32 1 0 -4.920856 1.192843 -0.247637 33 1 0 -4.059947 2.737847 -0.184941 34 1 0 -4.049983 1.777876 -1.672757 35 8 0 -1.545145 -3.527861 0.569732 36 1 0 -2.262142 -4.109387 0.317900 37 17 0 1.112486 3.473735 -0.864581 38 1 0 1.263719 -3.266193 0.359080 39 35 0 2.942068 -0.891518 0.778474 40 8 0 -0.432362 2.659213 1.652422 41 6 0 0.180393 2.231585 2.872506 42 1 0 1.252345 2.078661 2.744400 43 1 0 0.003543 2.973889 3.648059 44 1 0 -0.295094 1.296261 3.155926 45 1 0 -0.070380 3.510845 1.387780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482655 0.000000 3 H 2.099027 1.092519 0.000000 4 H 2.090538 1.089876 1.737552 0.000000 5 C 2.543466 1.529820 2.159420 2.160037 0.000000 6 H 2.689235 2.149570 3.046884 2.593842 1.094364 7 C 3.675337 3.464345 3.793837 4.408079 2.442541 8 H 3.440277 3.474090 4.081128 4.305389 2.501191 9 C 3.905014 4.082479 4.177190 5.146316 3.548209 10 H 4.379904 4.352128 4.173559 5.430185 3.891156 11 C 3.033808 3.712793 3.841396 4.745993 3.732585 12 C 4.126564 4.977168 4.934728 5.980308 5.197753 13 H 4.814644 5.441002 5.211507 6.484278 5.589495 14 C 3.787858 4.838995 4.715270 5.704719 5.493161 15 H 4.746785 5.749660 5.496535 6.585946 6.469189 16 C 2.850664 3.640604 3.323009 4.488073 4.481361 17 H 3.698350 4.175069 3.598472 5.037844 4.937074 18 C 2.536072 3.348796 3.027137 3.881360 4.604840 19 H 2.921081 3.250684 2.623066 3.690961 4.559635 20 H 3.445689 4.368420 4.066525 4.789700 5.663892 21 C 1.509799 2.627235 2.802229 2.932441 3.961649 22 H 2.125042 3.478671 3.819433 3.736905 4.664531 23 O 2.124270 2.705021 2.606033 3.717209 3.202218 24 H 2.859711 3.766745 4.179784 4.689325 3.752147 25 H 1.075139 2.229145 2.959732 2.895920 2.719479 26 O 3.094833 2.405699 2.569714 3.328992 1.416053 27 C 5.124720 4.692718 4.967624 5.533831 3.394087 28 H 5.774823 5.545575 5.893097 6.395872 4.287905 29 H 5.338738 4.708004 5.086577 5.382499 3.238057 30 H 5.635469 5.083787 5.132487 5.958564 3.876476 31 C 3.842733 2.506358 2.851085 2.622167 1.518085 32 H 4.664974 3.453211 3.814014 3.656959 2.148767 33 H 4.059338 2.764289 3.266228 2.438052 2.159768 34 H 4.192829 2.744735 2.657353 2.878080 2.155280 35 O 5.028476 5.371130 5.560259 6.404881 4.739906 36 H 5.780275 5.941603 6.068320 6.973422 5.149894 37 Cl 2.733714 3.181672 3.262069 2.862376 4.679715 38 H 4.835079 5.788326 5.874261 6.768204 5.897627 39 Br 3.956176 5.352056 5.556550 6.009327 6.095876 40 O 2.079516 2.673876 3.633513 2.445753 3.379201 41 C 2.976636 3.901157 4.858788 3.847261 4.385620 42 H 3.164569 4.360921 5.178644 4.382479 5.063416 43 H 3.948053 4.685016 5.681563 4.438055 5.082641 44 H 3.078404 3.972224 4.959977 4.146588 4.120036 45 H 2.568113 3.047097 3.865984 2.536374 3.993500 6 7 8 9 10 6 H 0.000000 7 C 2.485899 0.000000 8 H 2.072641 1.096190 0.000000 9 C 3.714259 1.538740 2.144627 0.000000 10 H 4.318844 2.156549 3.042151 1.095784 0.000000 11 C 3.848785 2.540730 2.680468 1.521792 2.142894 12 C 5.354840 3.934212 4.118820 2.583085 2.850193 13 H 5.899511 4.189791 4.622134 2.706739 2.559955 14 C 5.719004 4.872355 4.968526 3.753867 3.944625 15 H 6.761710 5.823147 5.997081 4.598076 4.622247 16 C 4.926863 4.394509 4.628943 3.576435 3.594275 17 H 5.546905 4.748691 5.200027 3.822037 3.516767 18 C 5.067081 5.245422 5.344648 4.772005 4.848053 19 H 5.216612 5.465613 5.713388 5.114561 5.006390 20 H 6.067629 6.241955 6.292511 5.649722 5.727088 21 C 4.187227 4.999269 4.823158 4.897352 5.246848 22 H 4.669610 5.465139 5.118655 5.278603 5.772111 23 O 3.613511 2.997684 3.244758 2.429779 2.636624 24 H 3.563290 2.709830 2.386482 2.136104 3.038229 25 H 2.509788 3.242464 2.769841 3.441774 4.149968 26 O 2.061398 1.415799 2.066206 2.388064 2.560896 27 C 3.400612 1.519024 2.143661 2.544494 2.852164 28 H 4.096991 2.170740 2.472076 2.841824 3.303574 29 H 3.150909 2.143340 2.486805 3.479072 3.804252 30 H 4.146151 2.157923 3.055235 2.780412 2.654626 31 C 2.142342 3.506374 3.698410 4.756247 4.909081 32 H 2.480234 3.448498 3.669151 4.853003 5.019895 33 H 2.476529 4.386010 4.371895 5.648613 5.889491 34 H 3.052386 3.968364 4.391206 5.016307 4.934951 35 O 4.680702 2.438301 2.726831 1.413478 2.077649 36 H 5.147173 2.734551 3.205352 1.952500 2.256456 37 Cl 4.982130 6.319484 6.152892 6.457443 6.715308 38 H 5.887221 4.399204 4.423084 3.062414 3.507714 39 Br 6.018649 5.714295 5.424210 4.872980 5.404847 40 O 2.968422 4.873405 4.248569 5.468059 6.142900 41 C 3.731590 5.336628 4.507069 5.799552 6.637668 42 H 4.537184 5.841190 5.073603 6.037918 6.847938 43 H 4.343977 6.170451 5.284043 6.764861 7.623166 44 H 3.316894 4.641867 3.706595 5.128244 6.060781 45 H 3.736387 5.705101 5.155001 6.262429 6.856141 11 12 13 14 15 11 C 0.000000 12 C 1.521643 0.000000 13 H 2.157797 1.091898 0.000000 14 C 2.375988 1.522217 2.136530 0.000000 15 H 3.347952 2.199423 2.427169 1.082886 0.000000 16 C 2.364762 2.348988 2.702899 1.521625 2.174452 17 H 2.924679 2.705539 2.606743 2.097221 2.330880 18 C 3.564767 3.770257 4.214461 2.670929 3.158559 19 H 4.144455 4.460566 4.707158 3.509302 3.893272 20 H 4.333586 4.227096 4.675551 2.856412 3.040779 21 C 3.715107 4.331437 5.020944 3.456588 4.206609 22 H 3.948877 4.395645 5.237468 3.437781 4.169070 23 O 1.438285 2.337207 2.780301 2.350904 3.277507 24 H 1.096765 2.149166 3.039850 2.799494 3.844752 25 H 2.541754 3.713737 4.538390 3.631257 4.681404 26 O 2.984193 4.395549 4.589798 4.982366 5.902726 27 C 3.889705 5.116724 5.186576 6.227311 7.114681 28 H 4.184807 5.263835 5.363025 6.520078 7.391067 29 H 4.676101 6.017428 6.159570 7.013108 7.947834 30 H 4.235922 5.308015 5.153343 6.436684 7.221830 31 C 5.160265 6.601186 6.872644 6.894133 7.820400 32 H 5.529056 6.996546 7.220918 7.492235 8.436288 33 H 5.881586 7.327317 7.696979 7.478746 8.420508 34 H 5.430484 6.763023 6.893982 6.984926 7.818288 35 O 2.323230 2.854692 2.966496 4.295658 5.045334 36 H 3.161602 3.637747 3.521540 5.104461 5.780793 37 Cl 5.424293 6.086066 6.690801 5.126941 5.728094 38 H 2.185665 1.084190 1.766923 2.196392 2.707220 39 Br 3.377426 2.883123 3.825510 1.965050 2.472091 40 O 4.703430 5.822839 6.660648 5.478496 6.441499 41 C 4.932384 5.903396 6.874004 5.609279 6.570073 42 H 4.942594 5.660998 6.675202 5.157715 6.027291 43 H 5.980852 6.971864 7.948350 6.683447 7.629347 44 H 4.403389 5.442179 6.417005 5.419399 6.437464 45 H 5.427273 6.455175 7.269670 5.921610 6.805307 16 17 18 19 20 16 C 0.000000 17 H 1.093171 0.000000 18 C 1.515298 2.127213 0.000000 19 H 2.122793 2.270383 1.088811 0.000000 20 H 2.166071 2.651685 1.087910 1.757051 0.000000 21 C 2.537553 3.415234 1.539098 2.139825 2.157111 22 H 2.982060 3.983389 2.171520 3.020773 2.387611 23 O 1.431711 2.050401 2.353282 2.767364 3.293756 24 H 2.969256 3.764509 3.884571 4.607094 4.593296 25 H 3.089409 4.032067 3.164126 3.758437 3.985186 26 O 4.086655 4.351200 4.647832 4.624708 5.719441 27 C 5.798009 6.010082 6.700872 6.830511 7.709459 28 H 6.331680 6.592284 7.339777 7.589100 8.293780 29 H 6.455791 6.719261 7.176457 7.240977 8.220016 30 H 5.935512 5.947375 6.908204 6.916577 7.917984 31 C 5.756713 6.060149 5.744485 5.471088 6.800721 32 H 6.467775 6.742944 6.632465 6.410602 7.704939 33 H 6.322295 6.718734 6.079464 5.806191 7.079400 34 H 5.715952 5.838084 5.672929 5.209427 6.722027 35 O 4.563312 4.829250 5.861622 6.337125 6.623596 36 H 5.296779 5.423490 6.617755 6.996106 7.411445 37 Cl 4.067078 4.711045 2.698527 2.692315 2.996909 38 H 3.329737 3.749988 4.654316 5.440900 5.002768 39 Br 2.940081 3.837070 3.326135 4.401396 3.215116 40 O 4.797015 5.723576 4.218209 4.622405 4.862467 41 C 5.306275 6.340755 4.893782 5.533729 5.375548 42 H 5.023393 6.097000 4.541843 5.314813 4.824989 43 H 6.375859 7.402920 5.878229 6.464687 6.315823 44 H 5.254630 6.276507 5.153473 5.835658 5.729850 45 H 5.150091 6.040013 4.299561 4.607508 4.824970 21 22 23 24 25 21 C 0.000000 22 H 1.083422 0.000000 23 O 2.640198 3.193135 0.000000 24 H 3.634791 3.635298 2.065566 0.000000 25 H 2.211423 2.382291 2.181512 2.036183 0.000000 26 O 4.411527 5.110504 2.721739 3.313229 3.092086 27 C 6.487111 6.973397 4.439472 4.078266 4.705878 28 H 7.110725 7.467223 5.019782 4.244375 5.188006 29 H 6.788754 7.305875 5.047722 4.738707 4.982847 30 H 6.906646 7.492549 4.675385 4.669511 5.357804 31 C 5.129777 5.920892 4.557652 5.250278 4.172256 32 H 6.042670 6.772922 5.169670 5.599569 4.804256 33 H 5.256989 5.997526 5.204074 5.835038 4.453293 34 H 5.297604 6.213820 4.653993 5.715333 4.702010 35 O 5.968479 6.158724 3.607471 2.604009 4.357597 36 H 6.778639 7.040735 4.324210 3.527664 5.168234 37 Cl 1.797715 2.335681 4.219562 5.351656 3.633441 38 H 5.062082 4.932477 3.278835 2.406534 4.233143 39 Br 3.423662 2.796876 3.494288 3.102175 3.577516 40 O 2.729963 2.762223 4.127976 4.120370 2.163373 41 C 3.445909 3.019310 4.707474 4.096494 2.575101 42 H 3.179296 2.450111 4.704898 4.123692 2.800245 43 H 4.383545 3.949121 5.766528 5.115268 3.614649 44 H 3.854425 3.483110 4.469527 3.459507 2.341418 45 H 2.785007 2.830998 4.676622 4.921995 2.926739 26 27 28 29 30 26 O 0.000000 27 C 2.398109 0.000000 28 H 3.351635 1.089521 0.000000 29 H 2.625599 1.089218 1.760865 0.000000 30 H 2.680080 1.091396 1.776468 1.768406 0.000000 31 C 2.390234 3.945153 4.929517 3.444189 4.250472 32 H 2.634360 3.460995 4.401136 2.735426 3.771710 33 H 3.340388 4.877080 5.794464 4.283341 5.279418 34 H 2.661477 4.381055 5.441672 4.004255 4.427381 35 O 3.641306 2.908433 2.649415 3.925383 3.210643 36 H 3.936842 2.698757 2.297121 3.758198 2.789593 37 Cl 5.458948 7.717146 8.456034 7.832955 8.106019 38 H 5.112325 5.462274 5.395869 6.389171 5.745075 39 Br 5.938450 7.135044 7.307513 7.797067 7.597903 40 O 4.437656 6.141773 6.684244 6.069391 6.877239 41 C 5.257693 6.583368 6.915173 6.578771 7.435369 42 H 5.791866 7.188683 7.489463 7.317662 7.989188 43 H 6.081984 7.306438 7.610955 7.178160 8.206602 44 H 4.815506 5.812529 6.028415 5.845883 6.728201 45 H 5.119745 6.979749 7.578596 6.878917 7.658996 31 32 33 34 35 31 C 0.000000 32 H 1.088669 0.000000 33 H 1.090030 1.769783 0.000000 34 H 1.090885 1.769647 1.770661 0.000000 35 O 5.923724 5.860765 6.793589 6.281227 0.000000 36 H 6.161784 5.958376 7.097152 6.466758 0.956910 37 Cl 5.440936 6.479530 5.268540 5.493648 7.625129 38 H 7.336711 7.648535 8.042754 7.603054 2.828880 39 Br 7.571398 8.198966 7.945355 7.875466 5.208547 40 O 4.339214 5.089897 4.067120 4.992069 6.378901 41 C 5.471948 6.069351 5.252120 6.225861 6.438281 42 H 6.254636 6.917035 6.102132 6.907708 6.632361 43 H 5.979191 6.526735 5.591024 6.795042 7.358484 44 H 5.303460 5.743920 5.235808 6.135742 5.614551 45 H 4.771897 5.619149 4.357479 5.311055 7.237921 36 37 38 39 40 36 H 0.000000 37 Cl 8.383920 0.000000 38 H 3.625516 6.851777 0.000000 39 Br 6.136009 5.010233 2.937997 0.000000 40 O 7.137435 3.063545 6.297608 4.975766 0.000000 41 C 7.259470 4.046919 6.141374 4.665360 1.430713 42 H 7.518740 3.871762 5.852977 3.942332 2.089903 43 H 8.148379 4.673705 7.165477 5.640108 2.066785 44 H 6.414414 4.784052 5.573890 4.573606 2.033963 45 H 8.001024 2.544343 6.983286 5.369068 0.962467 41 42 43 44 45 41 C 0.000000 42 H 1.090357 0.000000 43 H 1.088014 1.782566 0.000000 44 H 1.086851 1.782154 1.773644 0.000000 45 H 1.975805 2.375115 2.324359 2.842748 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015103 1.311121 0.077766 2 6 0 -1.209728 1.930909 -0.544328 3 1 0 -1.155937 1.769452 -1.623511 4 1 0 -1.133949 3.009371 -0.406464 5 6 0 -2.554154 1.430078 -0.013260 6 1 0 -2.509646 1.388361 1.079403 7 6 0 -2.890781 -0.960274 0.359443 8 1 0 -2.526072 -0.666404 1.350534 9 6 0 -1.961844 -2.064621 -0.174610 10 1 0 -2.205204 -2.250523 -1.226731 11 6 0 -0.492804 -1.681141 -0.071099 12 6 0 0.509048 -2.739923 -0.507757 13 1 0 0.136098 -3.273683 -1.384256 14 6 0 1.712844 -1.906983 -0.925165 15 1 0 2.399945 -2.421744 -1.585131 16 6 0 1.030234 -0.733129 -1.611789 17 1 0 0.802279 -1.079170 -2.623379 18 6 0 1.653039 0.644594 -1.712402 19 1 0 1.212222 1.153216 -2.568260 20 1 0 2.726436 0.587051 -1.879900 21 6 0 1.381111 1.502592 -0.463916 22 1 0 2.096041 1.275260 0.317748 23 8 0 -0.210035 -0.554486 -0.919246 24 1 0 -0.285646 -1.393397 0.966775 25 1 0 -0.121707 0.635299 0.907117 26 8 0 -2.813459 0.137796 -0.530923 27 6 0 -4.334479 -1.417491 0.478287 28 1 0 -4.441464 -2.222416 1.204721 29 1 0 -4.952098 -0.584014 0.810339 30 1 0 -4.707335 -1.758075 -0.489250 31 6 0 -3.675564 2.364836 -0.429492 32 1 0 -4.628537 1.988476 -0.061530 33 1 0 -3.515596 3.364014 -0.024253 34 1 0 -3.726344 2.435164 -1.516923 35 8 0 -2.076119 -3.246661 0.591969 36 1 0 -2.890740 -3.694818 0.365641 37 17 0 1.676585 3.219795 -0.906281 38 1 0 0.726101 -3.462921 0.270466 39 35 0 2.798813 -1.413076 0.636293 40 8 0 0.113735 2.647566 1.665754 41 6 0 0.691316 2.106749 2.857750 42 1 0 1.715896 1.775725 2.685885 43 1 0 0.673296 2.858438 3.644143 44 1 0 0.074921 1.262200 3.154464 45 1 0 0.604850 3.428673 1.391857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781092 0.2288398 0.1553839 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4673538462 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4205720591 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000181 0.000529 Ang= 0.06 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 287. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2773 1349. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2276 1217. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703756 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001334 -0.000001784 -0.000000529 2 6 0.000001624 0.000000055 -0.000000204 3 1 -0.000000467 0.000001031 0.000002276 4 1 -0.000000599 -0.000000006 0.000001224 5 6 -0.000002328 -0.000000460 0.000001065 6 1 0.000000001 -0.000002158 -0.000005418 7 6 0.000006539 0.000001124 0.000006759 8 1 0.000000763 -0.000002074 -0.000009358 9 6 -0.000000411 0.000000301 0.000001030 10 1 -0.000000227 0.000000212 0.000001912 11 6 -0.000001527 -0.000000929 -0.000000124 12 6 0.000002068 0.000001917 -0.000002334 13 1 -0.000000435 0.000000774 -0.000002052 14 6 0.000001937 0.000000353 -0.000000594 15 1 -0.000000309 0.000001426 -0.000000909 16 6 0.000001662 0.000001982 -0.000000374 17 1 0.000000070 0.000001182 -0.000000186 18 6 0.000001022 -0.000001274 -0.000000626 19 1 -0.000000011 0.000000367 -0.000000753 20 1 -0.000001725 0.000000283 0.000000388 21 6 -0.000003111 -0.000000298 0.000002299 22 1 0.000000599 0.000001479 0.000002481 23 8 -0.000001816 0.000003604 0.000000608 24 1 0.000001502 -0.000000994 0.000001946 25 1 -0.000003077 -0.000000306 -0.000001486 26 8 -0.000005157 -0.000000408 -0.000001969 27 6 0.000001403 -0.000002625 0.000010222 28 1 0.000001508 0.000004890 -0.000001990 29 1 -0.000003306 -0.000000618 -0.000000909 30 1 0.000000432 -0.000000947 -0.000011670 31 6 0.000004887 0.000002740 -0.000001601 32 1 -0.000001434 -0.000001481 0.000001753 33 1 0.000000657 -0.000006166 -0.000002770 34 1 -0.000001830 0.000000901 0.000007196 35 8 0.000001473 -0.000000435 -0.000006698 36 1 0.000001182 -0.000000303 0.000000469 37 17 -0.000001883 0.000008029 0.000001891 38 1 0.000001148 -0.000001134 0.000000574 39 35 0.000001041 -0.000001770 -0.000000664 40 8 0.000010533 0.000001694 0.000012335 41 6 0.000003703 -0.000006938 -0.000005080 42 1 -0.000018835 0.000002192 0.000002908 43 1 -0.000000036 -0.000003779 -0.000002667 44 1 0.000008936 0.000011563 -0.000005252 45 1 -0.000004830 -0.000011212 0.000006882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018835 RMS 0.000003966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 68 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 49 50 51 52 53 57 58 59 63 64 65 66 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00006 0.00032 0.00067 0.00085 Eigenvalues --- 0.00101 0.00188 0.00220 0.00292 0.00339 Eigenvalues --- 0.00347 0.00418 0.00449 0.00551 0.00589 Eigenvalues --- 0.00781 0.00848 0.00931 0.01066 0.01249 Eigenvalues --- 0.01365 0.01569 0.01764 0.01885 0.02167 Eigenvalues --- 0.02396 0.02597 0.02649 0.02862 0.03160 Eigenvalues --- 0.03215 0.03331 0.04051 0.04123 0.04251 Eigenvalues --- 0.04604 0.04917 0.04975 0.05038 0.05191 Eigenvalues --- 0.05380 0.05575 0.05667 0.05764 0.05927 Eigenvalues --- 0.06144 0.06150 0.06337 0.06430 0.06500 Eigenvalues --- 0.06849 0.07111 0.07404 0.07955 0.08259 Eigenvalues --- 0.09079 0.09296 0.09599 0.09895 0.10093 Eigenvalues --- 0.10529 0.10808 0.11244 0.11334 0.11791 Eigenvalues --- 0.12760 0.13058 0.13427 0.13450 0.14107 Eigenvalues --- 0.14857 0.14958 0.15841 0.16227 0.17506 Eigenvalues --- 0.18171 0.18539 0.19175 0.19288 0.19627 Eigenvalues --- 0.20968 0.23659 0.24147 0.25434 0.27696 Eigenvalues --- 0.29748 0.31018 0.32375 0.34584 0.35951 Eigenvalues --- 0.38184 0.40632 0.44461 0.49089 0.49863 Eigenvalues --- 0.51504 0.53053 0.57167 0.58532 0.61205 Eigenvalues --- 0.63553 0.65956 0.67487 0.68464 0.72857 Eigenvalues --- 0.73210 0.73543 0.75728 0.76749 0.78927 Eigenvalues --- 0.80995 0.81013 0.81992 0.83605 0.84036 Eigenvalues --- 0.84207 0.84889 0.85434 0.86251 0.87438 Eigenvalues --- 0.87842 0.89082 0.91099 0.92021 0.93015 Eigenvalues --- 0.95586 0.98910 1.18576 1.20371 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54330 0.45155 -0.26598 -0.21861 -0.21151 Z43 Z45 X4 Z23 Z3 1 -0.19427 -0.16268 -0.14716 -0.13800 0.13155 RFO step: Lambda0=1.743149583D-10 Lambda=-3.75337537D-08. Linear search not attempted -- option 19 set. TrRot= -0.000173 -0.000034 0.000189 -0.039830 -0.000042 0.039826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50784 0.00000 0.00000 -0.00032 -0.00049 -0.50833 Y1 2.47736 0.00000 0.00000 -0.00005 -0.00008 2.47728 Z1 0.14678 0.00000 0.00000 0.00035 0.00051 0.14729 X2 -2.88244 0.00000 0.00000 -0.00037 -0.00049 -2.88293 Y2 3.24054 0.00000 0.00000 -0.00008 -0.00011 3.24043 Z2 -1.12954 0.00000 0.00000 0.00042 0.00048 -1.12906 X3 -2.64883 0.00000 0.00000 -0.00022 -0.00025 -2.64909 Y3 2.94511 0.00000 0.00000 0.00033 0.00030 2.94541 Z3 -3.15946 0.00000 0.00000 0.00037 0.00045 -3.15901 X4 -3.09781 0.00000 0.00000 -0.00060 -0.00072 -3.09852 Y4 5.27470 0.00000 0.00000 -0.00013 -0.00016 5.27454 Z4 -0.88947 0.00000 0.00000 0.00070 0.00075 -0.88872 X5 -5.26368 0.00000 0.00000 -0.00038 -0.00054 -5.26422 Y5 1.88168 0.00000 0.00000 -0.00036 -0.00037 1.88131 Z5 -0.21261 0.00000 0.00000 0.00002 -0.00002 -0.21263 X6 -5.25023 0.00000 0.00000 -0.00052 -0.00077 -5.25100 Y6 1.83051 0.00000 0.00000 -0.00073 -0.00074 1.82977 Z6 1.85476 -0.00001 0.00000 0.00000 -0.00003 1.85473 X7 -5.15156 0.00001 0.00000 -0.00047 -0.00067 -5.15223 Y7 -2.67356 0.00000 0.00000 -0.00043 -0.00044 -2.67401 Z7 0.52373 0.00001 0.00000 -0.00069 -0.00072 0.52301 X8 -4.64225 0.00000 0.00000 -0.00077 -0.00105 -4.64329 Y8 -1.99802 0.00000 0.00000 -0.00067 -0.00069 -1.99871 Z8 2.41459 -0.00001 0.00000 -0.00057 -0.00058 2.41401 X9 -3.02836 0.00000 0.00000 -0.00027 -0.00044 -3.02880 Y9 -4.43738 0.00000 0.00000 -0.00022 -0.00025 -4.43763 Z9 -0.39072 0.00000 0.00000 -0.00060 -0.00053 -0.39125 X10 -3.34188 0.00000 0.00000 0.00008 -0.00001 -3.34189 Y10 -4.87354 0.00000 0.00000 0.00010 0.00008 -4.87347 Z10 -2.39057 0.00000 0.00000 -0.00071 -0.00065 -2.39122 X11 -0.42566 0.00000 0.00000 -0.00039 -0.00057 -0.42623 Y11 -3.24990 0.00000 0.00000 -0.00016 -0.00019 -3.25009 Z11 -0.09758 0.00000 0.00000 0.00004 0.00022 -0.09737 X12 1.81123 0.00000 0.00000 -0.00018 -0.00033 1.81090 Y12 -4.90435 0.00000 0.00000 -0.00001 -0.00005 -4.90440 Z12 -0.82391 0.00000 0.00000 0.00038 0.00065 -0.82326 X13 1.35485 0.00000 0.00000 0.00021 0.00012 1.35497 Y13 -6.02797 0.00000 0.00000 0.00012 0.00008 -6.02788 Z13 -2.49327 0.00000 0.00000 0.00019 0.00045 -2.49283 X14 3.81565 0.00000 0.00000 -0.00012 -0.00024 3.81541 Y14 -2.97099 0.00000 0.00000 0.00014 0.00009 -2.97090 Z14 -1.54439 0.00000 0.00000 0.00095 0.00130 -1.54309 X15 5.30928 0.00000 0.00000 0.00023 0.00016 5.30944 Y15 -3.71605 0.00000 0.00000 0.00032 0.00026 -3.71580 Z15 -2.72825 0.00000 0.00000 0.00130 0.00172 -2.72653 X16 2.22095 0.00000 0.00000 0.00003 -0.00002 2.22093 Y16 -1.01219 0.00000 0.00000 0.00001 -0.00003 -1.01222 Z16 -2.91854 0.00000 0.00000 0.00061 0.00090 -2.91765 X17 1.98439 0.00000 0.00000 0.00037 0.00040 1.98479 Y17 -1.74115 0.00000 0.00000 -0.00013 -0.00018 -1.74133 Z17 -4.83692 0.00000 0.00000 0.00062 0.00090 -4.83602 X18 2.94555 0.00000 0.00000 -0.00011 -0.00015 2.94540 Y18 1.75242 0.00000 0.00000 0.00003 -0.00002 1.75239 Z18 -3.09613 0.00000 0.00000 0.00048 0.00079 -3.09533 X19 2.02697 0.00000 0.00000 -0.00001 0.00003 2.02700 Y19 2.54828 0.00000 0.00000 -0.00019 -0.00024 2.54804 Z19 -4.75635 0.00000 0.00000 0.00031 0.00058 -4.75576 X20 4.97403 0.00000 0.00000 -0.00011 -0.00014 4.97389 Y20 1.98844 0.00000 0.00000 0.00014 0.00008 1.98852 Z20 -3.33294 0.00000 0.00000 0.00065 0.00105 -3.33189 X21 2.06979 0.00000 0.00000 -0.00044 -0.00057 2.06923 Y21 3.27668 0.00000 0.00000 0.00021 0.00017 3.27685 Z21 -0.77904 0.00000 0.00000 0.00025 0.00052 -0.77852 X22 3.41383 0.00000 0.00000 -0.00040 -0.00060 3.41323 Y22 3.09190 0.00000 0.00000 0.00070 0.00065 3.09255 Z22 0.75431 0.00000 0.00000 0.00029 0.00062 0.75493 X23 -0.19665 0.00000 0.00000 -0.00015 -0.00026 -0.19690 Y23 -1.07048 0.00000 0.00000 -0.00002 -0.00006 -1.07054 Z23 -1.70538 0.00000 0.00000 0.00024 0.00042 -1.70495 X24 -0.21109 0.00000 0.00000 -0.00080 -0.00106 -0.21215 Y24 -2.63589 0.00000 0.00000 -0.00030 -0.00033 -2.63622 Z24 1.87030 0.00000 0.00000 0.00012 0.00031 1.87061 X25 -0.55224 0.00000 0.00000 -0.00032 -0.00056 -0.55280 Y25 1.19388 0.00000 0.00000 -0.00014 -0.00017 1.19370 Z25 1.72112 0.00000 0.00000 0.00028 0.00044 1.72157 X26 -5.29247 -0.00001 0.00000 -0.00029 -0.00041 -5.29288 Y26 -0.61388 0.00000 0.00000 -0.00019 -0.00020 -0.61409 Z26 -1.17804 0.00000 0.00000 -0.00041 -0.00045 -1.17849 X27 -7.70029 0.00000 0.00000 -0.00044 -0.00065 -7.70094 Y27 -3.98772 0.00000 0.00000 -0.00054 -0.00055 -3.98827 Z27 0.65404 0.00001 0.00000 -0.00138 -0.00151 0.65252 X28 -7.69619 0.00000 0.00000 -0.00075 -0.00102 -7.69722 Y28 -5.51289 0.00000 0.00000 -0.00055 -0.00055 -5.51344 Z28 2.03712 0.00000 0.00000 -0.00141 -0.00154 2.03558 X29 -9.14203 0.00000 0.00000 -0.00072 -0.00095 -9.14297 Y29 -2.63049 0.00000 0.00000 -0.00065 -0.00065 -2.63114 Z29 1.21618 0.00000 0.00000 -0.00181 -0.00200 1.21418 X30 -8.21157 0.00000 0.00000 0.00018 0.00004 -8.21152 Y30 -4.75261 0.00000 0.00000 -0.00050 -0.00051 -4.75312 Z30 -1.19183 -0.00001 0.00000 -0.00162 -0.00177 -1.19360 X31 -7.61867 0.00000 0.00000 -0.00037 -0.00049 -7.61915 Y31 3.25721 0.00000 0.00000 -0.00026 -0.00027 3.25694 Z31 -1.10242 0.00000 0.00000 0.00013 -0.00001 -1.10243 X32 -9.29907 0.00000 0.00000 -0.00039 -0.00053 -9.29960 Y32 2.25415 0.00000 0.00000 -0.00024 -0.00025 2.25390 Z32 -0.46797 0.00000 0.00000 0.00016 -0.00005 -0.46801 X33 -7.67219 0.00000 0.00000 -0.00032 -0.00046 -7.67264 Y33 5.17378 -0.00001 0.00000 -0.00029 -0.00030 5.17348 Z33 -0.34949 0.00000 0.00000 0.00018 0.00004 -0.34945 X34 -7.65336 0.00000 0.00000 -0.00044 -0.00046 -7.65382 Y34 3.35970 0.00000 0.00000 -0.00019 -0.00020 3.35950 Z34 -3.16105 0.00001 0.00000 0.00014 0.00000 -3.16105 X35 -2.91990 0.00000 0.00000 -0.00043 -0.00067 -2.92057 Y35 -6.66669 0.00000 0.00000 -0.00048 -0.00050 -6.66719 Z35 1.07664 -0.00001 0.00000 -0.00099 -0.00091 1.07572 X36 -4.27483 0.00000 0.00000 -0.00048 -0.00070 -4.27553 Y36 -7.76562 0.00000 0.00000 -0.00031 -0.00033 -7.76595 Z36 0.60074 0.00000 0.00000 -0.00115 -0.00113 0.59961 X37 2.10229 0.00000 0.00000 -0.00097 -0.00106 2.10124 Y37 6.56441 0.00001 0.00000 0.00014 0.00010 6.56450 Z37 -1.63382 0.00000 0.00000 -0.00022 0.00005 -1.63377 X38 2.38808 0.00000 0.00000 -0.00045 -0.00067 2.38741 Y38 -6.17221 0.00000 0.00000 -0.00011 -0.00015 -6.17236 Z38 0.67856 0.00000 0.00000 0.00039 0.00069 0.67926 X39 5.55970 0.00000 0.00000 -0.00106 -0.00130 5.55840 Y39 -1.68472 0.00000 0.00000 0.00016 0.00011 -1.68461 Z39 1.47110 0.00000 0.00000 0.00147 0.00189 1.47300 X40 -0.81705 0.00001 0.00000 0.00030 0.00001 -0.81704 Y40 5.02518 0.00000 0.00000 -0.00045 -0.00047 5.02471 Z40 3.12263 0.00001 0.00000 0.00066 0.00080 3.12343 X41 0.34089 0.00000 0.00000 0.00488 0.00449 0.34538 Y41 4.21708 -0.00001 0.00000 0.00140 0.00138 4.21846 Z41 5.42825 -0.00001 0.00000 -0.00104 -0.00084 5.42741 X42 2.36659 -0.00002 0.00000 0.00537 0.00499 2.37158 Y42 3.92810 0.00000 0.00000 0.00703 0.00700 3.93510 Z42 5.18616 0.00000 0.00000 -0.00325 -0.00297 5.18320 X43 0.00669 0.00000 0.00000 0.00255 0.00211 0.00880 Y43 5.61984 0.00000 0.00000 -0.00035 -0.00037 5.61946 Z43 6.89383 0.00000 0.00000 0.00009 0.00027 6.89410 X44 -0.55765 0.00001 0.00000 0.01030 0.00988 -0.54776 Y44 2.44958 0.00001 0.00000 -0.00132 -0.00134 2.44824 Z44 5.96384 -0.00001 0.00000 -0.00110 -0.00094 5.96289 X45 -0.13300 0.00000 0.00000 -0.00269 -0.00295 -0.13595 Y45 6.63453 -0.00001 0.00000 0.00050 0.00047 6.63500 Z45 2.62252 0.00001 0.00000 -0.00033 -0.00015 2.62237 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009883 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-1.855949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268997 1.310921 0.077942 2 6 0 -1.525581 1.714763 -0.597473 3 1 0 -1.401836 1.558645 -1.671676 4 1 0 -1.639667 2.791166 -0.470293 5 6 0 -2.785703 0.995544 -0.112518 6 1 0 -2.778708 0.968272 0.981480 7 6 0 -2.726445 -1.415023 0.276765 8 1 0 -2.457125 -1.057672 1.277439 9 6 0 -1.602772 -2.348293 -0.207038 10 1 0 -1.768453 -2.578927 -1.265380 11 6 0 -0.225553 -1.719874 -0.051525 12 6 0 0.958286 -2.595296 -0.435652 13 1 0 0.717017 -3.189819 -1.319147 14 6 0 2.019028 -1.572130 -0.816568 15 1 0 2.809636 -1.966314 -1.442820 16 6 0 1.175264 -0.535646 -1.543953 17 1 0 1.050305 -0.921473 -2.559111 18 6 0 1.558640 0.927327 -1.637979 19 1 0 1.072641 1.348365 -2.516640 20 1 0 2.632072 1.052279 -1.763162 21 6 0 1.094987 1.734032 -0.411974 22 1 0 1.806202 1.636508 0.399490 23 8 0 -0.104196 -0.566503 -0.902223 24 1 0 -0.112265 -1.395029 0.989882 25 1 0 -0.292530 0.631681 0.911014 26 8 0 -2.800873 -0.324961 -0.623631 27 6 0 -4.075164 -2.110503 0.345301 28 1 0 -4.073192 -2.917587 1.077181 29 1 0 -4.838253 -1.392340 0.642517 30 1 0 -4.345352 -2.515240 -0.631624 31 6 0 -4.031882 1.723500 -0.583378 32 1 0 -4.921137 1.192713 -0.247662 33 1 0 -4.060189 2.737688 -0.184922 34 1 0 -4.050228 1.777769 -1.672756 35 8 0 -1.545499 -3.528125 0.569249 36 1 0 -2.262514 -4.109563 0.317301 37 17 0 1.111928 3.473786 -0.864555 38 1 0 1.263365 -3.266273 0.359447 39 35 0 2.941380 -0.891458 0.779476 40 8 0 -0.432356 2.658962 1.652846 41 6 0 0.182768 2.232312 2.872059 42 1 0 1.254986 2.082365 2.742831 43 1 0 0.004657 2.973692 3.648201 44 1 0 -0.289865 1.295552 3.155428 45 1 0 -0.071939 3.511093 1.387698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482659 0.000000 3 H 2.099013 1.092519 0.000000 4 H 2.090556 1.089878 1.737526 0.000000 5 C 2.543531 1.529825 2.159432 2.160014 0.000000 6 H 2.689319 2.149573 3.046892 2.593839 1.094360 7 C 3.675508 3.464380 3.793905 4.408085 2.442517 8 H 3.440485 3.474114 4.081180 4.305388 2.501128 9 C 3.905128 4.082502 4.177284 5.146330 3.548169 10 H 4.379932 4.352110 4.173606 5.430162 3.891110 11 C 3.033871 3.712797 3.841512 4.746006 3.732504 12 C 4.126565 4.977187 4.934892 5.980346 5.197693 13 H 4.814638 5.441046 5.211691 6.484343 5.589478 14 C 3.787769 4.839000 4.715429 5.704763 5.493094 15 H 4.746680 5.749700 5.496745 6.586026 6.469168 16 C 2.850657 3.640704 3.323223 4.488236 4.481385 17 H 3.698403 4.175279 3.598822 5.038135 4.937178 18 C 2.536096 3.348899 3.027228 3.881566 4.604889 19 H 2.921173 3.250878 2.623208 3.691318 4.559727 20 H 3.445687 4.368500 4.066594 4.789885 5.663932 21 C 1.509799 2.627195 2.802095 2.932451 3.961666 22 H 2.125053 3.478626 3.819333 3.736813 4.664610 23 O 2.124289 2.705066 2.606181 3.717281 3.202203 24 H 2.859784 3.766691 4.179841 4.689275 3.751986 25 H 1.075141 2.229127 2.959748 2.895887 2.719545 26 O 3.094950 2.405728 2.569761 3.328988 1.416051 27 C 5.124894 4.692745 4.967648 5.533824 3.394089 28 H 5.775003 5.545580 5.893132 6.395826 4.287844 29 H 5.338958 4.708021 5.086528 5.382474 3.238060 30 H 5.635572 5.083818 5.132498 5.958583 3.876543 31 C 3.842769 2.506356 2.851090 2.622097 1.518088 32 H 4.665019 3.453217 3.814080 3.656865 2.148771 33 H 4.059298 2.764202 3.266102 2.437872 2.159774 34 H 4.192923 2.744822 2.657442 2.878141 2.155282 35 O 5.028638 5.371174 5.560360 6.404916 4.739883 36 H 5.780403 5.941604 6.068391 6.973400 5.149814 37 Cl 2.733722 3.181500 3.261628 2.862287 4.679612 38 H 4.835089 5.788319 5.874401 6.768208 5.897524 39 Br 3.955900 5.351833 5.556498 6.009130 6.095565 40 O 2.079477 2.674058 3.633599 2.445976 3.379602 41 C 2.976599 3.901790 4.859046 3.847714 4.387382 42 H 3.165325 4.361687 5.178886 4.382417 5.065705 43 H 3.947967 4.685325 5.681696 4.438368 5.083521 44 H 3.077595 3.973285 4.960507 4.147852 4.122946 45 H 2.568083 3.046437 3.865288 2.535389 3.992887 6 7 8 9 10 6 H 0.000000 7 C 2.485850 0.000000 8 H 2.072549 1.096167 0.000000 9 C 3.714163 1.538733 2.144596 0.000000 10 H 4.318752 2.156533 3.042107 1.095778 0.000000 11 C 3.848614 2.540703 2.680405 1.521785 2.142885 12 C 5.354662 3.934187 4.118738 2.583079 2.850232 13 H 5.899381 4.189781 4.622066 2.706728 2.560008 14 C 5.718819 4.872328 4.968449 3.753851 3.944628 15 H 6.761554 5.823151 5.997017 4.598088 4.622303 16 C 4.926812 4.394503 4.628932 3.576383 3.594172 17 H 5.546914 4.748645 5.199974 3.821895 3.516574 18 C 5.067131 5.245455 5.344741 4.771981 4.847906 19 H 5.216723 5.465573 5.713432 5.114429 5.006106 20 H 6.067672 6.242002 6.292621 5.649718 5.726959 21 C 4.187315 4.999425 4.823404 4.897477 5.246828 22 H 4.669759 5.465510 5.119118 5.278980 5.772335 23 O 3.613431 2.997697 3.244757 2.429771 2.636567 24 H 3.563029 2.709774 2.386392 2.136105 3.038220 25 H 2.509848 3.242717 2.770136 3.441950 4.150066 26 O 2.061389 1.415799 2.066179 2.388067 2.560878 27 C 3.400644 1.519023 2.143685 2.544473 2.852127 28 H 4.096920 2.170735 2.472055 2.841881 3.303650 29 H 3.151049 2.143368 2.486946 3.479070 3.804174 30 H 4.146244 2.157894 3.055229 2.780267 2.654451 31 C 2.142334 3.506328 3.698299 4.756228 4.909085 32 H 2.480155 3.448476 3.668995 4.853032 5.020004 33 H 2.476594 4.386005 4.371850 5.648592 5.889469 34 H 3.052379 3.968243 4.391054 5.016249 4.934901 35 O 4.680633 2.438315 2.726854 1.413473 2.077630 36 H 5.147038 2.734487 3.205273 1.952502 2.256507 37 Cl 4.982217 6.319507 6.153080 6.457440 6.715102 38 H 5.886990 4.399153 4.422972 3.062407 3.507767 39 Br 6.018206 5.714112 5.423970 4.872874 5.404768 40 O 2.968927 4.873787 4.248999 5.468240 6.143019 41 C 3.733956 5.338739 4.509529 5.800943 6.638802 42 H 4.540292 5.845084 5.078088 6.041461 6.850883 43 H 4.345139 6.171412 5.285147 6.765370 7.623568 44 H 3.320768 4.644442 3.709653 5.129085 6.061465 45 H 3.735980 5.705015 5.155083 6.262511 6.856044 11 12 13 14 15 11 C 0.000000 12 C 1.521641 0.000000 13 H 2.157786 1.091894 0.000000 14 C 2.375976 1.522215 2.136524 0.000000 15 H 3.347956 2.199432 2.427203 1.082882 0.000000 16 C 2.364746 2.348951 2.702806 1.521619 2.174445 17 H 2.924593 2.705407 2.606527 2.097197 2.330889 18 C 3.564808 3.770264 4.214365 2.670948 3.158519 19 H 4.144417 4.460499 4.706971 3.509300 3.893243 20 H 4.333653 4.227132 4.675465 2.856464 3.040732 21 C 3.715268 4.331550 5.020969 3.456625 4.206569 22 H 3.949272 4.395975 5.237697 3.437943 4.169091 23 O 1.438290 2.337212 2.780289 2.350895 3.277520 24 H 1.096762 2.149155 3.039835 2.799471 3.844725 25 H 2.541807 3.713682 4.538355 3.631064 4.681191 26 O 2.984185 4.395570 4.589848 4.982379 5.902789 27 C 3.889674 5.116692 5.186551 6.227276 7.114678 28 H 4.184832 5.263868 5.363078 6.520099 7.391119 29 H 4.676108 6.017427 6.159553 7.013100 7.947849 30 H 4.235784 5.307861 5.153186 6.436536 7.221718 31 C 5.160217 6.601182 6.872707 6.894133 7.820469 32 H 5.529028 6.996569 7.221043 7.492257 8.436393 33 H 5.881504 7.327256 7.696980 7.478662 8.420478 34 H 5.430473 6.763086 6.894098 6.985038 7.818489 35 O 2.323228 2.854634 2.966390 4.295609 5.045282 36 H 3.161622 3.637788 3.521577 5.104491 5.780852 37 Cl 5.424387 6.086158 6.690758 5.127027 5.728114 38 H 2.185663 1.084189 1.766924 2.196397 2.707215 39 Br 3.377322 2.883099 3.825503 1.965045 2.472098 40 O 4.703388 5.822623 6.660484 5.478087 6.441028 41 C 4.932936 5.903235 6.873947 5.608173 6.568644 42 H 4.945447 5.663153 6.677200 5.158335 6.027306 43 H 5.980847 6.971434 7.948011 6.682541 7.628241 44 H 4.402440 5.439893 6.415153 5.415841 6.433549 45 H 5.427521 6.455537 7.269916 5.922001 6.805681 16 17 18 19 20 16 C 0.000000 17 H 1.093171 0.000000 18 C 1.515291 2.127193 0.000000 19 H 2.122770 2.270345 1.088812 0.000000 20 H 2.166067 2.651644 1.087906 1.757049 0.000000 21 C 2.537569 3.415245 1.539102 2.139827 2.157111 22 H 2.982165 3.983462 2.171522 3.020754 2.387561 23 O 1.431708 2.050404 2.353272 2.767311 3.293757 24 H 2.969274 3.764462 3.884702 4.607158 4.593468 25 H 3.089326 4.032029 3.164111 3.758476 3.985149 26 O 4.086691 4.351262 4.647846 4.624674 5.719459 27 C 5.797970 6.009978 6.700862 6.830401 7.709463 28 H 6.331688 6.592216 7.339822 7.589038 8.293850 29 H 6.455771 6.719171 7.176473 7.240885 8.220049 30 H 5.935347 5.947135 6.908049 6.916313 7.917829 31 C 5.756806 6.060365 5.744563 5.471233 6.800787 32 H 6.467898 6.743197 6.632565 6.410762 7.705026 33 H 6.322314 6.718882 6.079475 5.806296 7.079392 34 H 5.716139 5.838405 5.673082 5.209637 6.722175 35 O 4.563234 4.829023 5.861619 6.336996 6.623619 36 H 5.296741 5.423323 6.617749 6.995961 7.411472 37 Cl 4.067080 4.711010 2.698553 2.692275 2.997003 38 H 3.329717 3.749861 4.654372 5.440877 5.002871 39 Br 2.940083 3.837085 3.326265 4.401520 3.215399 40 O 4.796821 5.723494 4.218075 4.622478 4.862228 41 C 5.305451 6.340078 4.892490 5.532750 5.373718 42 H 5.023629 6.097173 4.540685 5.313572 4.823009 43 H 6.375283 7.402459 5.877599 6.464329 6.314902 44 H 5.252053 6.274329 5.150661 5.833658 5.726205 45 H 5.150358 6.040230 4.299925 4.607745 4.825491 21 22 23 24 25 21 C 0.000000 22 H 1.083426 0.000000 23 O 2.640236 3.193327 0.000000 24 H 3.635062 3.635835 2.065570 0.000000 25 H 2.211487 2.382438 2.181500 2.036239 0.000000 26 O 4.411573 5.110703 2.721768 3.313168 3.092262 27 C 6.487247 6.973773 4.439464 4.078230 4.706158 28 H 7.110922 7.467686 5.019817 4.244378 5.188287 29 H 6.788924 7.306283 5.047725 4.738738 4.983207 30 H 6.906652 7.492785 4.675276 4.669387 5.358004 31 C 5.129745 5.920881 4.557685 5.250121 4.172293 32 H 6.042663 6.772951 5.169740 5.599391 4.804299 33 H 5.256873 5.997390 5.204044 5.834862 4.453267 34 H 5.297615 6.213850 4.654084 5.715228 4.702092 35 O 5.968689 6.159233 3.607462 2.604072 4.357834 36 H 6.778809 7.041204 4.324217 3.527695 5.168436 37 Cl 1.797738 2.335683 4.219515 5.351910 3.633553 38 H 5.062261 4.932904 3.278840 2.406525 4.233094 39 Br 3.423729 2.797076 3.494172 3.102032 3.577070 40 O 2.729791 2.761785 4.127916 4.120294 2.163269 41 C 3.444605 3.017303 4.707539 4.097223 2.575583 42 H 3.178007 2.448239 4.706410 4.127284 2.802650 43 H 4.382990 3.948132 5.766384 5.115276 3.614627 44 H 3.851809 3.479215 4.468361 3.458375 2.340540 45 H 2.785405 2.831614 4.676705 4.922389 2.926927 26 27 28 29 30 26 O 0.000000 27 C 2.398084 0.000000 28 H 3.351607 1.089512 0.000000 29 H 2.625519 1.089221 1.760861 0.000000 30 H 2.680075 1.091419 1.776504 1.768416 0.000000 31 C 2.390230 3.945111 4.929386 3.444054 4.250589 32 H 2.634428 3.460999 4.400999 2.735286 3.771986 33 H 3.340384 4.877122 5.794412 4.283360 5.279595 34 H 2.661395 4.380849 5.441420 4.003881 4.427299 35 O 3.641316 2.908437 2.649525 3.925453 3.210484 36 H 3.936800 2.698652 2.297123 3.758125 2.789361 37 Cl 5.458803 7.717121 8.456090 7.832950 8.105837 38 H 5.112317 5.462224 5.395884 6.389171 5.744909 39 Br 5.938274 7.134877 7.307397 7.796944 7.597653 40 O 4.438020 6.142273 6.684682 6.070069 6.877696 41 C 5.259431 6.585935 6.917821 6.581764 7.437669 42 H 5.794677 7.192969 7.494224 7.322053 7.993041 43 H 6.082817 7.307745 7.612238 7.179843 8.207792 44 H 4.817936 5.816057 6.031850 5.850412 6.731335 45 H 5.119359 6.979595 7.578547 6.878713 7.658747 31 32 33 34 35 31 C 0.000000 32 H 1.088675 0.000000 33 H 1.090022 1.769779 0.000000 34 H 1.090883 1.769651 1.770648 0.000000 35 O 5.923699 5.860767 6.793589 6.281143 0.000000 36 H 6.161697 5.958321 7.097092 6.466600 0.956901 37 Cl 5.440712 6.479330 5.268257 5.493407 7.625251 38 H 7.336648 7.648478 8.042644 7.603057 2.828834 39 Br 7.571114 8.198656 7.944982 7.875328 5.208482 40 O 4.339629 5.090282 4.067525 4.992507 6.379131 41 C 5.473775 6.071513 5.253877 6.227376 6.439913 42 H 6.256471 6.919468 6.103464 6.909087 6.636624 43 H 5.980209 6.527870 5.592093 6.795948 7.359113 44 H 5.307024 5.748068 5.239565 6.138748 5.615407 45 H 4.770931 5.618186 4.356309 5.310139 7.238219 36 37 38 39 40 36 H 0.000000 37 Cl 8.383962 0.000000 38 H 3.625568 6.851971 0.000000 39 Br 6.135986 5.010498 2.938010 0.000000 40 O 7.137653 3.063668 6.297362 4.974973 0.000000 41 C 7.261238 4.045600 6.141283 4.663345 1.430695 42 H 7.523030 3.869076 5.855640 3.942374 2.089894 43 H 8.149077 4.673447 7.165013 5.638556 2.066755 44 H 6.415729 4.782257 5.571381 4.568271 2.033947 45 H 8.001173 2.544716 6.983769 5.369589 0.962461 41 42 43 44 45 41 C 0.000000 42 H 1.090338 0.000000 43 H 1.088009 1.782549 0.000000 44 H 1.086830 1.782099 1.773618 0.000000 45 H 1.975723 2.374527 2.324767 2.842706 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014401 1.311109 0.077905 2 6 0 -1.208883 1.931576 -0.543793 3 1 0 -1.155373 1.770329 -1.623022 4 1 0 -1.132581 3.009982 -0.405756 5 6 0 -2.553477 1.431335 -0.012577 6 1 0 -2.508792 1.389371 1.080065 7 6 0 -2.891401 -0.958866 0.359757 8 1 0 -2.526424 -0.665340 1.350825 9 6 0 -1.963110 -2.063624 -0.174551 10 1 0 -2.206659 -2.249210 -1.226678 11 6 0 -0.493868 -1.680927 -0.071101 12 6 0 0.507401 -2.740198 -0.507905 13 1 0 0.134115 -3.273679 -1.384425 14 6 0 1.711598 -1.907844 -0.925319 15 1 0 2.398434 -2.422908 -1.585318 16 6 0 1.029511 -0.733661 -1.611889 17 1 0 0.801246 -1.079644 -2.623429 18 6 0 1.652983 0.643738 -1.712690 19 1 0 1.212241 1.152514 -2.568498 20 1 0 2.726314 0.585659 -1.880400 21 6 0 1.381727 1.501968 -0.464213 22 1 0 2.096811 1.274459 0.317264 23 8 0 -0.210568 -0.554350 -0.919183 24 1 0 -0.286482 -1.393376 0.966778 25 1 0 -0.121160 0.635267 0.907223 26 8 0 -2.813595 0.139301 -0.530446 27 6 0 -4.335331 -1.415340 0.478622 28 1 0 -4.442722 -2.220206 1.205048 29 1 0 -4.952553 -0.581559 0.810661 30 1 0 -4.708327 -1.755711 -0.488961 31 6 0 -3.674466 2.366785 -0.428399 32 1 0 -4.627551 1.990953 -0.060168 33 1 0 -3.513799 3.365835 -0.023144 34 1 0 -3.725540 2.437223 -1.515807 35 8 0 -2.077940 -3.245744 0.591810 36 1 0 -2.892891 -3.693347 0.365609 37 17 0 1.677740 3.219038 -0.906831 38 1 0 0.724119 -3.463373 0.270244 39 35 0 2.797807 -1.414510 0.636146 40 8 0 0.115921 2.647157 1.666054 41 6 0 0.696053 2.106536 2.856879 42 1 0 1.721120 1.777853 2.683553 43 1 0 0.677327 2.857494 3.643946 44 1 0 0.081848 1.260414 3.153577 45 1 0 0.605906 3.428769 1.391595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781059 0.2288527 0.1553847 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4845165859 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4377341536 Hartrees. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000112 0.000278 Ang= -0.03 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 2772 1332. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2473 473. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703748 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000666 -0.000000485 0.000000799 2 6 -0.000000034 0.000000137 0.000001743 3 1 -0.000000375 0.000000433 0.000001281 4 1 -0.000000151 -0.000000161 0.000001192 5 6 -0.000002891 0.000000543 0.000000741 6 1 0.000000470 -0.000000757 -0.000003694 7 6 -0.000000292 -0.000002442 -0.000003425 8 1 0.000001477 0.000000846 0.000005014 9 6 0.000001278 -0.000000372 -0.000001140 10 1 -0.000000109 0.000000276 -0.000002783 11 6 0.000000258 0.000000727 -0.000001389 12 6 0.000002968 0.000002294 -0.000001815 13 1 -0.000000179 -0.000001363 -0.000003730 14 6 -0.000000089 0.000000503 -0.000000065 15 1 0.000001603 -0.000000402 -0.000002024 16 6 -0.000000232 0.000003208 -0.000001000 17 1 -0.000000078 0.000000629 -0.000001365 18 6 -0.000000519 0.000002142 0.000000434 19 1 0.000000134 0.000000701 0.000000625 20 1 -0.000000198 0.000000615 0.000000177 21 6 0.000000156 0.000000921 0.000002151 22 1 -0.000001642 0.000000588 -0.000002528 23 8 -0.000001115 0.000002494 -0.000000620 24 1 0.000000773 0.000000406 0.000002496 25 1 -0.000001425 0.000000158 -0.000001216 26 8 -0.000001524 0.000002575 -0.000002286 27 6 -0.000000975 -0.000002566 -0.000005348 28 1 0.000000664 -0.000001811 -0.000000618 29 1 0.000000928 -0.000000736 -0.000000265 30 1 0.000000308 0.000000679 0.000002988 31 6 0.000001900 -0.000003532 -0.000000968 32 1 0.000002108 -0.000000080 -0.000000642 33 1 0.000000451 -0.000001697 0.000000301 34 1 -0.000000979 0.000000670 0.000005817 35 8 0.000007766 0.000004367 0.000000970 36 1 -0.000006738 -0.000004416 -0.000003127 37 17 -0.000001871 0.000000250 0.000004777 38 1 0.000001703 -0.000001706 0.000001355 39 35 0.000001211 0.000001536 -0.000000500 40 8 0.000002136 -0.000001630 0.000005851 41 6 0.000001246 -0.000003831 -0.000001564 42 1 -0.000008264 0.000001507 0.000002020 43 1 0.000000004 -0.000000648 0.000001086 44 1 0.000002492 0.000002085 -0.000001044 45 1 -0.000001685 -0.000002654 0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008264 RMS 0.000002216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 69 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 42 43 44 45 46 47 48 50 51 52 53 57 58 59 63 64 65 66 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05301 0.00006 0.00032 0.00074 0.00092 Eigenvalues --- 0.00108 0.00190 0.00219 0.00290 0.00340 Eigenvalues --- 0.00349 0.00419 0.00449 0.00551 0.00590 Eigenvalues --- 0.00781 0.00848 0.00931 0.01064 0.01250 Eigenvalues --- 0.01363 0.01569 0.01764 0.01885 0.02167 Eigenvalues --- 0.02396 0.02599 0.02650 0.02860 0.03160 Eigenvalues --- 0.03215 0.03331 0.04051 0.04124 0.04253 Eigenvalues --- 0.04604 0.04917 0.04975 0.05039 0.05192 Eigenvalues --- 0.05380 0.05575 0.05667 0.05764 0.05927 Eigenvalues --- 0.06144 0.06150 0.06337 0.06430 0.06500 Eigenvalues --- 0.06849 0.07111 0.07404 0.07955 0.08259 Eigenvalues --- 0.09079 0.09295 0.09599 0.09895 0.10093 Eigenvalues --- 0.10529 0.10808 0.11244 0.11334 0.11791 Eigenvalues --- 0.12760 0.13058 0.13427 0.13450 0.14107 Eigenvalues --- 0.14857 0.14959 0.15842 0.16227 0.17506 Eigenvalues --- 0.18173 0.18539 0.19176 0.19291 0.19628 Eigenvalues --- 0.20969 0.23658 0.24147 0.25434 0.27696 Eigenvalues --- 0.29748 0.31020 0.32376 0.34585 0.35971 Eigenvalues --- 0.38185 0.40632 0.44461 0.49090 0.49863 Eigenvalues --- 0.51504 0.53053 0.57167 0.58532 0.61207 Eigenvalues --- 0.63556 0.65956 0.67487 0.68464 0.72857 Eigenvalues --- 0.73210 0.73543 0.75729 0.76749 0.78930 Eigenvalues --- 0.80996 0.81013 0.81992 0.83605 0.84036 Eigenvalues --- 0.84207 0.84889 0.85435 0.86254 0.87438 Eigenvalues --- 0.87843 0.89082 0.91099 0.92022 0.93014 Eigenvalues --- 0.95587 0.98910 1.18577 1.20370 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54329 0.45154 -0.26595 -0.21864 -0.21153 Z43 Z45 X4 Z23 Z3 1 -0.19425 -0.16273 -0.14713 -0.13801 0.13155 RFO step: Lambda0=1.560662710D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000029 -0.000028 -0.000018 -0.000002 0.000006 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50833 0.00000 0.00000 -0.00006 -0.00002 -0.50835 Y1 2.47728 0.00000 0.00000 -0.00008 -0.00011 2.47717 Z1 0.14729 0.00000 0.00000 0.00001 -0.00001 0.14728 X2 -2.88293 0.00000 0.00000 0.00003 0.00006 -2.88287 Y2 3.24043 0.00000 0.00000 -0.00001 -0.00003 3.24040 Z2 -1.12906 0.00000 0.00000 -0.00011 -0.00011 -1.12917 X3 -2.64909 0.00000 0.00000 0.00009 0.00012 -2.64897 Y3 2.94541 0.00000 0.00000 -0.00006 -0.00007 2.94534 Z3 -3.15901 0.00000 0.00000 -0.00009 -0.00009 -3.15910 X4 -3.09852 0.00000 0.00000 0.00007 0.00011 -3.09841 Y4 5.27454 0.00000 0.00000 -0.00001 -0.00002 5.27452 Z4 -0.88872 0.00000 0.00000 -0.00015 -0.00015 -0.88887 X5 -5.26422 0.00000 0.00000 -0.00003 0.00000 -5.26421 Y5 1.88131 0.00000 0.00000 0.00006 0.00005 1.88136 Z5 -0.21263 0.00000 0.00000 -0.00017 -0.00016 -0.21279 X6 -5.25100 0.00000 0.00000 -0.00014 -0.00009 -5.25109 Y6 1.82977 0.00000 0.00000 0.00019 0.00018 1.82995 Z6 1.85473 0.00000 0.00000 -0.00018 -0.00017 1.85456 X7 -5.15223 0.00000 0.00000 0.00011 0.00013 -5.15210 Y7 -2.67401 0.00000 0.00000 0.00013 0.00012 -2.67389 Z7 0.52301 0.00000 0.00000 0.00014 0.00015 0.52316 X8 -4.64329 0.00000 0.00000 0.00022 0.00025 -4.64304 Y8 -1.99871 0.00000 0.00000 0.00026 0.00024 -1.99847 Z8 2.41401 0.00001 0.00000 0.00008 0.00009 2.41410 X9 -3.02880 0.00000 0.00000 0.00004 0.00005 -3.02875 Y9 -4.43763 0.00000 0.00000 0.00005 0.00003 -4.43760 Z9 -0.39125 0.00000 0.00000 0.00012 0.00012 -0.39113 X10 -3.34189 0.00000 0.00000 -0.00006 -0.00006 -3.34196 Y10 -4.87347 0.00000 0.00000 -0.00002 -0.00004 -4.87351 Z10 -2.39122 0.00000 0.00000 0.00014 0.00014 -2.39108 X11 -0.42623 0.00000 0.00000 0.00009 0.00011 -0.42612 Y11 -3.25009 0.00000 0.00000 -0.00002 -0.00004 -3.25014 Z11 -0.09737 0.00000 0.00000 -0.00004 -0.00006 -0.09743 X12 1.81090 0.00000 0.00000 0.00003 0.00004 1.81094 Y12 -4.90440 0.00000 0.00000 -0.00005 -0.00009 -4.90448 Z12 -0.82326 0.00000 0.00000 -0.00021 -0.00024 -0.82350 X13 1.35497 0.00000 0.00000 -0.00008 -0.00008 1.35488 Y13 -6.02788 0.00000 0.00000 -0.00002 -0.00005 -6.02794 Z13 -2.49283 0.00000 0.00000 -0.00022 -0.00025 -2.49307 X14 3.81541 0.00000 0.00000 0.00002 0.00003 3.81544 Y14 -2.97090 0.00000 0.00000 -0.00007 -0.00011 -2.97100 Z14 -1.54309 0.00000 0.00000 -0.00028 -0.00032 -1.54341 X15 5.30944 0.00000 0.00000 -0.00007 -0.00007 5.30937 Y15 -3.71580 0.00000 0.00000 -0.00007 -0.00012 -3.71591 Z15 -2.72653 0.00000 0.00000 -0.00041 -0.00046 -2.72699 X16 2.22093 0.00000 0.00000 -0.00001 0.00000 2.22092 Y16 -1.01222 0.00000 0.00000 0.00004 0.00001 -1.01222 Z16 -2.91765 0.00000 0.00000 -0.00012 -0.00015 -2.91780 X17 1.98479 0.00000 0.00000 -0.00008 -0.00008 1.98471 Y17 -1.74133 0.00000 0.00000 0.00018 0.00014 -1.74119 Z17 -4.83602 0.00000 0.00000 -0.00017 -0.00020 -4.83621 X18 2.94540 0.00000 0.00000 0.00003 0.00004 2.94545 Y18 1.75239 0.00000 0.00000 0.00005 0.00001 1.75241 Z18 -3.09533 0.00000 0.00000 0.00007 0.00004 -3.09530 X19 2.02700 0.00000 0.00000 0.00008 0.00009 2.02709 Y19 2.54804 0.00000 0.00000 0.00018 0.00015 2.54819 Z19 -4.75576 0.00000 0.00000 0.00011 0.00008 -4.75569 X20 4.97389 0.00000 0.00000 0.00004 0.00005 4.97395 Y20 1.98852 0.00000 0.00000 0.00003 -0.00002 1.98850 Z20 -3.33189 0.00000 0.00000 0.00013 0.00008 -3.33181 X21 2.06923 0.00000 0.00000 0.00001 0.00005 2.06927 Y21 3.27685 0.00000 0.00000 -0.00011 -0.00014 3.27670 Z21 -0.77852 0.00000 0.00000 0.00017 0.00014 -0.77838 X22 3.41323 0.00000 0.00000 -0.00006 -0.00001 3.41322 Y22 3.09255 0.00000 0.00000 -0.00029 -0.00033 3.09222 Z22 0.75493 0.00000 0.00000 0.00020 0.00016 0.75509 X23 -0.19690 0.00000 0.00000 0.00001 0.00003 -0.19687 Y23 -1.07054 0.00000 0.00000 -0.00002 -0.00004 -1.07058 Z23 -1.70495 0.00000 0.00000 -0.00005 -0.00007 -1.70502 X24 -0.21215 0.00000 0.00000 0.00024 0.00027 -0.21188 Y24 -2.63622 0.00000 0.00000 -0.00004 -0.00006 -2.63629 Z24 1.87061 0.00000 0.00000 -0.00004 -0.00006 1.87055 X25 -0.55280 0.00000 0.00000 -0.00019 -0.00015 -0.55295 Y25 1.19370 0.00000 0.00000 -0.00012 -0.00015 1.19355 Z25 1.72157 0.00000 0.00000 -0.00004 -0.00005 1.72151 X26 -5.29288 0.00000 0.00000 -0.00002 0.00000 -5.29288 Y26 -0.61409 0.00000 0.00000 0.00000 -0.00001 -0.61410 Z26 -1.17849 0.00000 0.00000 0.00000 0.00001 -1.17849 X27 -7.70094 0.00000 0.00000 0.00010 0.00012 -7.70082 Y27 -3.98827 0.00000 0.00000 0.00015 0.00014 -3.98813 Z27 0.65252 -0.00001 0.00000 0.00042 0.00045 0.65297 X28 -7.69722 0.00000 0.00000 0.00018 0.00021 -7.69701 Y28 -5.51344 0.00000 0.00000 0.00024 0.00024 -5.51320 Z28 2.03558 0.00000 0.00000 0.00053 0.00056 2.03613 X29 -9.14297 0.00000 0.00000 0.00018 0.00020 -9.14277 Y29 -2.63114 0.00000 0.00000 0.00021 0.00021 -2.63093 Z29 1.21418 0.00000 0.00000 0.00046 0.00049 1.21467 X30 -8.21152 0.00000 0.00000 -0.00007 -0.00006 -8.21159 Y30 -4.75312 0.00000 0.00000 0.00003 0.00002 -4.75309 Z30 -1.19360 0.00000 0.00000 0.00054 0.00057 -1.19303 X31 -7.61915 0.00000 0.00000 0.00005 0.00008 -7.61907 Y31 3.25694 0.00000 0.00000 0.00001 0.00000 3.25695 Z31 -1.10243 0.00000 0.00000 -0.00038 -0.00036 -1.10278 X32 -9.29960 0.00000 0.00000 0.00001 0.00005 -9.29956 Y32 2.25390 0.00000 0.00000 0.00001 0.00001 2.25391 Z32 -0.46801 0.00000 0.00000 -0.00051 -0.00047 -0.46849 X33 -7.67264 0.00000 0.00000 -0.00002 0.00003 -7.67262 Y33 5.17348 0.00000 0.00000 0.00002 0.00001 5.17350 Z33 -0.34945 0.00000 0.00000 -0.00043 -0.00041 -0.34986 X34 -7.65382 0.00000 0.00000 0.00021 0.00023 -7.65359 Y34 3.35950 0.00000 0.00000 -0.00003 -0.00003 3.35946 Z34 -3.16105 0.00001 0.00000 -0.00037 -0.00034 -3.16139 X35 -2.92057 0.00001 0.00000 0.00003 0.00005 -2.92052 Y35 -6.66719 0.00000 0.00000 0.00012 0.00010 -6.66709 Z35 1.07572 0.00000 0.00000 0.00023 0.00023 1.07595 X36 -4.27553 -0.00001 0.00000 -0.00028 -0.00027 -4.27580 Y36 -7.76595 0.00000 0.00000 0.00032 0.00031 -7.76564 Z36 0.59961 0.00000 0.00000 0.00057 0.00057 0.60019 X37 2.10124 0.00000 0.00000 0.00016 0.00021 2.10144 Y37 6.56450 0.00000 0.00000 -0.00005 -0.00008 6.56442 Z37 -1.63377 0.00000 0.00000 0.00045 0.00042 -1.63335 X38 2.38741 0.00000 0.00000 0.00011 0.00012 2.38754 Y38 -6.17236 0.00000 0.00000 -0.00009 -0.00013 -6.17249 Z38 0.67926 0.00000 0.00000 -0.00026 -0.00029 0.67897 X39 5.55840 0.00000 0.00000 0.00027 0.00030 5.55871 Y39 -1.68461 0.00000 0.00000 -0.00021 -0.00026 -1.68487 Z39 1.47300 0.00000 0.00000 -0.00036 -0.00040 1.47259 X40 -0.81704 0.00000 0.00000 -0.00031 -0.00025 -0.81728 Y40 5.02471 0.00000 0.00000 -0.00017 -0.00020 5.02451 Z40 3.12343 0.00001 0.00000 0.00002 0.00000 3.12343 X41 0.34538 0.00000 0.00000 -0.00042 -0.00034 0.34504 Y41 4.21846 0.00000 0.00000 0.00006 0.00003 4.21849 Z41 5.42741 0.00000 0.00000 0.00013 0.00011 5.42751 X42 2.37158 -0.00001 0.00000 -0.00030 -0.00023 2.37135 Y42 3.93510 0.00000 0.00000 0.00080 0.00077 3.93587 Z42 5.18320 0.00000 0.00000 0.00045 0.00042 5.18362 X43 0.00880 0.00000 0.00000 -0.00117 -0.00108 0.00772 Y43 5.61946 0.00000 0.00000 -0.00017 -0.00020 5.61927 Z43 6.89410 0.00000 0.00000 0.00019 0.00017 6.89427 X44 -0.54776 0.00000 0.00000 0.00014 0.00021 -0.54756 Y44 2.44824 0.00000 0.00000 -0.00030 -0.00033 2.44791 Z44 5.96289 0.00000 0.00000 -0.00017 -0.00019 5.96271 X45 -0.13595 0.00000 0.00000 -0.00051 -0.00045 -0.13639 Y45 6.63500 0.00000 0.00000 -0.00009 -0.00012 6.63489 Z45 2.62237 0.00000 0.00000 0.00002 0.00000 2.62237 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.966928D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268997 1.310921 0.077942 2 6 0 -1.525581 1.714763 -0.597473 3 1 0 -1.401836 1.558645 -1.671676 4 1 0 -1.639667 2.791166 -0.470293 5 6 0 -2.785703 0.995544 -0.112518 6 1 0 -2.778708 0.968272 0.981480 7 6 0 -2.726445 -1.415023 0.276765 8 1 0 -2.457125 -1.057672 1.277439 9 6 0 -1.602772 -2.348293 -0.207038 10 1 0 -1.768453 -2.578927 -1.265380 11 6 0 -0.225553 -1.719874 -0.051525 12 6 0 0.958286 -2.595296 -0.435652 13 1 0 0.717017 -3.189819 -1.319147 14 6 0 2.019028 -1.572130 -0.816568 15 1 0 2.809636 -1.966314 -1.442820 16 6 0 1.175264 -0.535646 -1.543953 17 1 0 1.050305 -0.921473 -2.559111 18 6 0 1.558640 0.927327 -1.637979 19 1 0 1.072641 1.348365 -2.516640 20 1 0 2.632072 1.052279 -1.763162 21 6 0 1.094987 1.734032 -0.411974 22 1 0 1.806202 1.636508 0.399490 23 8 0 -0.104196 -0.566503 -0.902223 24 1 0 -0.112265 -1.395029 0.989882 25 1 0 -0.292530 0.631681 0.911014 26 8 0 -2.800873 -0.324961 -0.623631 27 6 0 -4.075164 -2.110503 0.345301 28 1 0 -4.073192 -2.917587 1.077181 29 1 0 -4.838253 -1.392340 0.642517 30 1 0 -4.345352 -2.515240 -0.631624 31 6 0 -4.031882 1.723500 -0.583378 32 1 0 -4.921137 1.192713 -0.247662 33 1 0 -4.060189 2.737688 -0.184922 34 1 0 -4.050228 1.777769 -1.672756 35 8 0 -1.545499 -3.528125 0.569249 36 1 0 -2.262514 -4.109563 0.317301 37 17 0 1.111928 3.473786 -0.864555 38 1 0 1.263365 -3.266273 0.359447 39 35 0 2.941380 -0.891458 0.779476 40 8 0 -0.432356 2.658962 1.652846 41 6 0 0.182768 2.232312 2.872059 42 1 0 1.254986 2.082365 2.742831 43 1 0 0.004657 2.973692 3.648201 44 1 0 -0.289865 1.295552 3.155428 45 1 0 -0.071939 3.511093 1.387698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482659 0.000000 3 H 2.099013 1.092519 0.000000 4 H 2.090556 1.089878 1.737526 0.000000 5 C 2.543531 1.529825 2.159432 2.160014 0.000000 6 H 2.689319 2.149573 3.046892 2.593839 1.094360 7 C 3.675508 3.464380 3.793905 4.408085 2.442517 8 H 3.440485 3.474114 4.081180 4.305388 2.501128 9 C 3.905128 4.082502 4.177284 5.146330 3.548169 10 H 4.379932 4.352110 4.173606 5.430162 3.891110 11 C 3.033871 3.712797 3.841512 4.746006 3.732504 12 C 4.126565 4.977187 4.934892 5.980346 5.197693 13 H 4.814638 5.441046 5.211691 6.484343 5.589478 14 C 3.787769 4.839000 4.715429 5.704763 5.493094 15 H 4.746680 5.749700 5.496745 6.586026 6.469168 16 C 2.850657 3.640704 3.323223 4.488236 4.481385 17 H 3.698403 4.175279 3.598822 5.038135 4.937178 18 C 2.536096 3.348899 3.027228 3.881566 4.604889 19 H 2.921173 3.250878 2.623208 3.691318 4.559727 20 H 3.445687 4.368500 4.066594 4.789885 5.663932 21 C 1.509799 2.627195 2.802095 2.932451 3.961666 22 H 2.125053 3.478626 3.819333 3.736813 4.664610 23 O 2.124289 2.705066 2.606181 3.717281 3.202203 24 H 2.859784 3.766691 4.179841 4.689275 3.751986 25 H 1.075141 2.229127 2.959748 2.895887 2.719545 26 O 3.094950 2.405728 2.569761 3.328988 1.416051 27 C 5.124894 4.692745 4.967648 5.533824 3.394089 28 H 5.775003 5.545580 5.893132 6.395826 4.287844 29 H 5.338958 4.708021 5.086528 5.382474 3.238060 30 H 5.635572 5.083818 5.132498 5.958583 3.876543 31 C 3.842769 2.506356 2.851090 2.622097 1.518088 32 H 4.665019 3.453217 3.814080 3.656865 2.148771 33 H 4.059298 2.764202 3.266102 2.437872 2.159774 34 H 4.192923 2.744822 2.657442 2.878141 2.155282 35 O 5.028638 5.371174 5.560360 6.404916 4.739883 36 H 5.780403 5.941604 6.068391 6.973400 5.149814 37 Cl 2.733722 3.181500 3.261628 2.862287 4.679612 38 H 4.835089 5.788319 5.874401 6.768208 5.897524 39 Br 3.955900 5.351833 5.556498 6.009130 6.095565 40 O 2.079477 2.674058 3.633599 2.445976 3.379602 41 C 2.976599 3.901790 4.859046 3.847714 4.387382 42 H 3.165325 4.361687 5.178886 4.382417 5.065705 43 H 3.947967 4.685325 5.681696 4.438368 5.083521 44 H 3.077595 3.973285 4.960507 4.147852 4.122946 45 H 2.568083 3.046437 3.865288 2.535389 3.992887 6 7 8 9 10 6 H 0.000000 7 C 2.485850 0.000000 8 H 2.072549 1.096167 0.000000 9 C 3.714163 1.538733 2.144596 0.000000 10 H 4.318752 2.156533 3.042107 1.095778 0.000000 11 C 3.848614 2.540703 2.680405 1.521785 2.142885 12 C 5.354662 3.934187 4.118738 2.583079 2.850232 13 H 5.899381 4.189781 4.622066 2.706728 2.560008 14 C 5.718819 4.872328 4.968449 3.753851 3.944628 15 H 6.761554 5.823151 5.997017 4.598088 4.622303 16 C 4.926812 4.394503 4.628932 3.576383 3.594172 17 H 5.546914 4.748645 5.199974 3.821895 3.516574 18 C 5.067131 5.245455 5.344741 4.771981 4.847906 19 H 5.216723 5.465573 5.713432 5.114429 5.006106 20 H 6.067672 6.242002 6.292621 5.649718 5.726959 21 C 4.187315 4.999425 4.823404 4.897477 5.246828 22 H 4.669759 5.465510 5.119118 5.278980 5.772335 23 O 3.613431 2.997697 3.244757 2.429771 2.636567 24 H 3.563029 2.709774 2.386392 2.136105 3.038220 25 H 2.509848 3.242717 2.770136 3.441950 4.150066 26 O 2.061389 1.415799 2.066179 2.388067 2.560878 27 C 3.400644 1.519023 2.143685 2.544473 2.852127 28 H 4.096920 2.170735 2.472055 2.841881 3.303650 29 H 3.151049 2.143368 2.486946 3.479070 3.804174 30 H 4.146244 2.157894 3.055229 2.780267 2.654451 31 C 2.142334 3.506328 3.698299 4.756228 4.909085 32 H 2.480155 3.448476 3.668995 4.853032 5.020004 33 H 2.476594 4.386005 4.371850 5.648592 5.889469 34 H 3.052379 3.968243 4.391054 5.016249 4.934901 35 O 4.680633 2.438315 2.726854 1.413473 2.077630 36 H 5.147038 2.734487 3.205273 1.952502 2.256507 37 Cl 4.982217 6.319507 6.153080 6.457440 6.715102 38 H 5.886990 4.399153 4.422972 3.062407 3.507767 39 Br 6.018206 5.714112 5.423970 4.872874 5.404768 40 O 2.968927 4.873787 4.248999 5.468240 6.143019 41 C 3.733956 5.338739 4.509529 5.800943 6.638802 42 H 4.540292 5.845084 5.078088 6.041461 6.850883 43 H 4.345139 6.171412 5.285147 6.765370 7.623568 44 H 3.320768 4.644442 3.709653 5.129085 6.061465 45 H 3.735980 5.705015 5.155083 6.262511 6.856044 11 12 13 14 15 11 C 0.000000 12 C 1.521641 0.000000 13 H 2.157786 1.091894 0.000000 14 C 2.375976 1.522215 2.136524 0.000000 15 H 3.347956 2.199432 2.427203 1.082882 0.000000 16 C 2.364746 2.348951 2.702806 1.521619 2.174445 17 H 2.924593 2.705407 2.606527 2.097197 2.330889 18 C 3.564808 3.770264 4.214365 2.670948 3.158519 19 H 4.144417 4.460499 4.706971 3.509300 3.893243 20 H 4.333653 4.227132 4.675465 2.856464 3.040732 21 C 3.715268 4.331550 5.020969 3.456625 4.206569 22 H 3.949272 4.395975 5.237697 3.437943 4.169091 23 O 1.438290 2.337212 2.780289 2.350895 3.277520 24 H 1.096762 2.149155 3.039835 2.799471 3.844725 25 H 2.541807 3.713682 4.538355 3.631064 4.681191 26 O 2.984185 4.395570 4.589848 4.982379 5.902789 27 C 3.889674 5.116692 5.186551 6.227276 7.114678 28 H 4.184832 5.263868 5.363078 6.520099 7.391119 29 H 4.676108 6.017427 6.159553 7.013100 7.947849 30 H 4.235784 5.307861 5.153186 6.436536 7.221718 31 C 5.160217 6.601182 6.872707 6.894133 7.820469 32 H 5.529028 6.996569 7.221043 7.492257 8.436393 33 H 5.881504 7.327256 7.696980 7.478662 8.420478 34 H 5.430473 6.763086 6.894098 6.985038 7.818489 35 O 2.323228 2.854634 2.966390 4.295609 5.045282 36 H 3.161622 3.637788 3.521577 5.104491 5.780852 37 Cl 5.424387 6.086158 6.690758 5.127027 5.728114 38 H 2.185663 1.084189 1.766924 2.196397 2.707215 39 Br 3.377322 2.883099 3.825503 1.965045 2.472098 40 O 4.703388 5.822623 6.660484 5.478087 6.441028 41 C 4.932936 5.903235 6.873947 5.608173 6.568644 42 H 4.945447 5.663153 6.677200 5.158335 6.027306 43 H 5.980847 6.971434 7.948011 6.682541 7.628241 44 H 4.402440 5.439893 6.415153 5.415841 6.433549 45 H 5.427521 6.455537 7.269916 5.922001 6.805681 16 17 18 19 20 16 C 0.000000 17 H 1.093171 0.000000 18 C 1.515291 2.127193 0.000000 19 H 2.122770 2.270345 1.088812 0.000000 20 H 2.166067 2.651644 1.087906 1.757049 0.000000 21 C 2.537569 3.415245 1.539102 2.139827 2.157111 22 H 2.982165 3.983462 2.171522 3.020754 2.387561 23 O 1.431708 2.050404 2.353272 2.767311 3.293757 24 H 2.969274 3.764462 3.884702 4.607158 4.593468 25 H 3.089326 4.032029 3.164111 3.758476 3.985149 26 O 4.086691 4.351262 4.647846 4.624674 5.719459 27 C 5.797970 6.009978 6.700862 6.830401 7.709463 28 H 6.331688 6.592216 7.339822 7.589038 8.293850 29 H 6.455771 6.719171 7.176473 7.240885 8.220049 30 H 5.935347 5.947135 6.908049 6.916313 7.917829 31 C 5.756806 6.060365 5.744563 5.471233 6.800787 32 H 6.467898 6.743197 6.632565 6.410762 7.705026 33 H 6.322314 6.718882 6.079475 5.806296 7.079392 34 H 5.716139 5.838405 5.673082 5.209637 6.722175 35 O 4.563234 4.829023 5.861619 6.336996 6.623619 36 H 5.296741 5.423323 6.617749 6.995961 7.411472 37 Cl 4.067080 4.711010 2.698553 2.692275 2.997003 38 H 3.329717 3.749861 4.654372 5.440877 5.002871 39 Br 2.940083 3.837085 3.326265 4.401520 3.215399 40 O 4.796821 5.723494 4.218075 4.622478 4.862228 41 C 5.305451 6.340078 4.892490 5.532750 5.373718 42 H 5.023629 6.097173 4.540685 5.313572 4.823009 43 H 6.375283 7.402459 5.877599 6.464329 6.314902 44 H 5.252053 6.274329 5.150661 5.833658 5.726205 45 H 5.150358 6.040230 4.299925 4.607745 4.825491 21 22 23 24 25 21 C 0.000000 22 H 1.083426 0.000000 23 O 2.640236 3.193327 0.000000 24 H 3.635062 3.635835 2.065570 0.000000 25 H 2.211487 2.382438 2.181500 2.036239 0.000000 26 O 4.411573 5.110703 2.721768 3.313168 3.092262 27 C 6.487247 6.973773 4.439464 4.078230 4.706158 28 H 7.110922 7.467686 5.019817 4.244378 5.188287 29 H 6.788924 7.306283 5.047725 4.738738 4.983207 30 H 6.906652 7.492785 4.675276 4.669387 5.358004 31 C 5.129745 5.920881 4.557685 5.250121 4.172293 32 H 6.042663 6.772951 5.169740 5.599391 4.804299 33 H 5.256873 5.997390 5.204044 5.834862 4.453267 34 H 5.297615 6.213850 4.654084 5.715228 4.702092 35 O 5.968689 6.159233 3.607462 2.604072 4.357834 36 H 6.778809 7.041204 4.324217 3.527695 5.168436 37 Cl 1.797738 2.335683 4.219515 5.351910 3.633553 38 H 5.062261 4.932904 3.278840 2.406525 4.233094 39 Br 3.423729 2.797076 3.494172 3.102032 3.577070 40 O 2.729791 2.761785 4.127916 4.120294 2.163269 41 C 3.444605 3.017303 4.707539 4.097223 2.575583 42 H 3.178007 2.448239 4.706410 4.127284 2.802650 43 H 4.382990 3.948132 5.766384 5.115276 3.614627 44 H 3.851809 3.479215 4.468361 3.458375 2.340540 45 H 2.785405 2.831614 4.676705 4.922389 2.926927 26 27 28 29 30 26 O 0.000000 27 C 2.398084 0.000000 28 H 3.351607 1.089512 0.000000 29 H 2.625519 1.089221 1.760861 0.000000 30 H 2.680075 1.091419 1.776504 1.768416 0.000000 31 C 2.390230 3.945111 4.929386 3.444054 4.250589 32 H 2.634428 3.460999 4.400999 2.735286 3.771986 33 H 3.340384 4.877122 5.794412 4.283360 5.279595 34 H 2.661395 4.380849 5.441420 4.003881 4.427299 35 O 3.641316 2.908437 2.649525 3.925453 3.210484 36 H 3.936800 2.698652 2.297123 3.758125 2.789361 37 Cl 5.458803 7.717121 8.456090 7.832950 8.105837 38 H 5.112317 5.462224 5.395884 6.389171 5.744909 39 Br 5.938274 7.134877 7.307397 7.796944 7.597653 40 O 4.438020 6.142273 6.684682 6.070069 6.877696 41 C 5.259431 6.585935 6.917821 6.581764 7.437669 42 H 5.794677 7.192969 7.494224 7.322053 7.993041 43 H 6.082817 7.307745 7.612238 7.179843 8.207792 44 H 4.817936 5.816057 6.031850 5.850412 6.731335 45 H 5.119359 6.979595 7.578547 6.878713 7.658747 31 32 33 34 35 31 C 0.000000 32 H 1.088675 0.000000 33 H 1.090022 1.769779 0.000000 34 H 1.090883 1.769651 1.770648 0.000000 35 O 5.923699 5.860767 6.793589 6.281143 0.000000 36 H 6.161697 5.958321 7.097092 6.466600 0.956901 37 Cl 5.440712 6.479330 5.268257 5.493407 7.625251 38 H 7.336648 7.648478 8.042644 7.603057 2.828834 39 Br 7.571114 8.198656 7.944982 7.875328 5.208482 40 O 4.339629 5.090282 4.067525 4.992507 6.379131 41 C 5.473775 6.071513 5.253877 6.227376 6.439913 42 H 6.256471 6.919468 6.103464 6.909087 6.636624 43 H 5.980209 6.527870 5.592093 6.795948 7.359113 44 H 5.307024 5.748068 5.239565 6.138748 5.615407 45 H 4.770931 5.618186 4.356309 5.310139 7.238219 36 37 38 39 40 36 H 0.000000 37 Cl 8.383962 0.000000 38 H 3.625568 6.851971 0.000000 39 Br 6.135986 5.010498 2.938010 0.000000 40 O 7.137653 3.063668 6.297362 4.974973 0.000000 41 C 7.261238 4.045600 6.141283 4.663345 1.430695 42 H 7.523030 3.869076 5.855640 3.942374 2.089894 43 H 8.149077 4.673447 7.165013 5.638556 2.066755 44 H 6.415729 4.782257 5.571381 4.568271 2.033947 45 H 8.001173 2.544716 6.983769 5.369589 0.962461 41 42 43 44 45 41 C 0.000000 42 H 1.090338 0.000000 43 H 1.088009 1.782549 0.000000 44 H 1.086830 1.782099 1.773618 0.000000 45 H 1.975723 2.374527 2.324767 2.842706 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014401 1.311109 0.077905 2 6 0 -1.208883 1.931576 -0.543793 3 1 0 -1.155373 1.770329 -1.623022 4 1 0 -1.132581 3.009982 -0.405756 5 6 0 -2.553477 1.431335 -0.012577 6 1 0 -2.508792 1.389371 1.080065 7 6 0 -2.891401 -0.958866 0.359757 8 1 0 -2.526424 -0.665340 1.350825 9 6 0 -1.963110 -2.063624 -0.174551 10 1 0 -2.206659 -2.249210 -1.226678 11 6 0 -0.493868 -1.680927 -0.071101 12 6 0 0.507401 -2.740198 -0.507905 13 1 0 0.134115 -3.273679 -1.384425 14 6 0 1.711598 -1.907844 -0.925319 15 1 0 2.398434 -2.422908 -1.585318 16 6 0 1.029511 -0.733661 -1.611889 17 1 0 0.801246 -1.079644 -2.623429 18 6 0 1.652983 0.643738 -1.712690 19 1 0 1.212241 1.152514 -2.568498 20 1 0 2.726314 0.585659 -1.880400 21 6 0 1.381727 1.501968 -0.464213 22 1 0 2.096811 1.274459 0.317264 23 8 0 -0.210568 -0.554350 -0.919183 24 1 0 -0.286482 -1.393376 0.966778 25 1 0 -0.121160 0.635267 0.907223 26 8 0 -2.813595 0.139301 -0.530446 27 6 0 -4.335331 -1.415340 0.478622 28 1 0 -4.442722 -2.220206 1.205048 29 1 0 -4.952553 -0.581559 0.810661 30 1 0 -4.708327 -1.755711 -0.488961 31 6 0 -3.674466 2.366785 -0.428399 32 1 0 -4.627551 1.990953 -0.060168 33 1 0 -3.513799 3.365835 -0.023144 34 1 0 -3.725540 2.437223 -1.515807 35 8 0 -2.077940 -3.245744 0.591810 36 1 0 -2.892891 -3.693347 0.365609 37 17 0 1.677740 3.219038 -0.906831 38 1 0 0.724119 -3.463373 0.270244 39 35 0 2.797807 -1.414510 0.636146 40 8 0 0.115921 2.647157 1.666054 41 6 0 0.696053 2.106536 2.856879 42 1 0 1.721120 1.777853 2.683553 43 1 0 0.677327 2.857494 3.643946 44 1 0 0.081848 1.260414 3.153577 45 1 0 0.605906 3.428769 1.391595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781059 0.2288527 0.1553847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.14161-101.71983 -62.68868 -56.47994 -56.47653 Alpha occ. eigenvalues -- -56.47648 -19.31773 -19.31638 -19.27217 -19.26455 Alpha occ. eigenvalues -- -10.43577 -10.39688 -10.38071 -10.37059 -10.36865 Alpha occ. eigenvalues -- -10.35804 -10.35460 -10.35053 -10.34980 -10.32953 Alpha occ. eigenvalues -- -10.31972 -10.31405 -10.27977 -10.27887 -9.60538 Alpha occ. eigenvalues -- -8.82863 -7.35193 -7.34318 -7.34295 -6.64974 Alpha occ. eigenvalues -- -6.63893 -6.63881 -2.75361 -2.75054 -2.75043 Alpha occ. eigenvalues -- -2.74170 -2.74169 -1.20522 -1.18320 -1.15969 Alpha occ. eigenvalues -- -1.14906 -1.01710 -0.96003 -0.94410 -0.92525 Alpha occ. eigenvalues -- -0.90185 -0.87176 -0.85208 -0.84336 -0.81797 Alpha occ. eigenvalues -- -0.80832 -0.77495 -0.72721 -0.71792 -0.71687 Alpha occ. eigenvalues -- -0.70112 -0.68795 -0.66162 -0.64377 -0.63445 Alpha occ. eigenvalues -- -0.62218 -0.61777 -0.60625 -0.58857 -0.57777 Alpha occ. eigenvalues -- -0.56934 -0.56319 -0.55724 -0.54763 -0.53562 Alpha occ. eigenvalues -- -0.52834 -0.52578 -0.52006 -0.51172 -0.50565 Alpha occ. eigenvalues -- -0.49886 -0.49264 -0.48887 -0.47519 -0.47288 Alpha occ. eigenvalues -- -0.46883 -0.46704 -0.46078 -0.45957 -0.44462 Alpha occ. eigenvalues -- -0.44110 -0.43645 -0.42500 -0.41988 -0.41465 Alpha occ. eigenvalues -- -0.41288 -0.39380 -0.38881 -0.38155 -0.37568 Alpha occ. eigenvalues -- -0.34682 Alpha virt. eigenvalues -- -0.02567 0.03512 0.04857 0.05059 0.05506 Alpha virt. eigenvalues -- 0.05781 0.06569 0.07068 0.07447 0.07647 Alpha virt. eigenvalues -- 0.07943 0.08621 0.09525 0.09637 0.10047 Alpha virt. eigenvalues -- 0.10393 0.10794 0.10962 0.11340 0.11464 Alpha virt. eigenvalues -- 0.12307 0.12818 0.12859 0.13205 0.13629 Alpha virt. eigenvalues -- 0.13840 0.14136 0.14669 0.14931 0.15046 Alpha virt. eigenvalues -- 0.15481 0.15737 0.16168 0.16499 0.16773 Alpha virt. eigenvalues -- 0.17237 0.17629 0.17996 0.18477 0.18638 Alpha virt. eigenvalues -- 0.18909 0.19184 0.19422 0.19758 0.20218 Alpha virt. eigenvalues -- 0.20623 0.20868 0.21161 0.21585 0.21737 Alpha virt. eigenvalues -- 0.22495 0.22653 0.22773 0.23139 0.23388 Alpha virt. eigenvalues -- 0.23657 0.23923 0.24174 0.24286 0.24641 Alpha virt. eigenvalues -- 0.25099 0.25282 0.25439 0.25758 0.25931 Alpha virt. eigenvalues -- 0.26297 0.26618 0.26813 0.27115 0.27341 Alpha virt. eigenvalues -- 0.27489 0.27614 0.28144 0.28381 0.28526 Alpha virt. eigenvalues -- 0.28714 0.29080 0.29100 0.29655 0.29791 Alpha virt. eigenvalues -- 0.29953 0.29990 0.30374 0.30453 0.30759 Alpha virt. eigenvalues -- 0.30970 0.31222 0.31659 0.31751 0.32158 Alpha virt. eigenvalues -- 0.32330 0.32735 0.32885 0.33080 0.33357 Alpha virt. eigenvalues -- 0.33429 0.33607 0.34163 0.34365 0.34670 Alpha virt. eigenvalues -- 0.34835 0.35213 0.35259 0.35397 0.35765 Alpha virt. eigenvalues -- 0.36254 0.36320 0.36712 0.36794 0.36947 Alpha virt. eigenvalues -- 0.37422 0.37639 0.37862 0.38075 0.38319 Alpha virt. eigenvalues -- 0.38602 0.38922 0.39001 0.39389 0.39498 Alpha virt. eigenvalues -- 0.39612 0.39910 0.40042 0.40274 0.40527 Alpha virt. eigenvalues -- 0.40711 0.41032 0.41453 0.41642 0.41971 Alpha virt. eigenvalues -- 0.42241 0.42676 0.42946 0.43062 0.43154 Alpha virt. eigenvalues -- 0.43742 0.43892 0.44302 0.44427 0.44694 Alpha virt. eigenvalues -- 0.44951 0.45239 0.45677 0.46015 0.46147 Alpha virt. eigenvalues -- 0.46528 0.46751 0.46914 0.47295 0.47593 Alpha virt. eigenvalues -- 0.47637 0.47906 0.48486 0.48750 0.49055 Alpha virt. eigenvalues -- 0.49279 0.49458 0.49512 0.50047 0.50351 Alpha virt. eigenvalues -- 0.50542 0.50783 0.50822 0.50999 0.51534 Alpha virt. eigenvalues -- 0.51618 0.52081 0.52510 0.52826 0.53130 Alpha virt. eigenvalues -- 0.53272 0.53531 0.53746 0.53971 0.54221 Alpha virt. eigenvalues -- 0.54645 0.55069 0.55099 0.55227 0.55821 Alpha virt. eigenvalues -- 0.56033 0.56292 0.56400 0.56679 0.57062 Alpha virt. eigenvalues -- 0.57396 0.57719 0.58043 0.58420 0.58519 Alpha virt. eigenvalues -- 0.58743 0.59284 0.59557 0.60153 0.60362 Alpha virt. eigenvalues -- 0.60875 0.61011 0.61419 0.61587 0.61782 Alpha virt. eigenvalues -- 0.62055 0.62300 0.62590 0.62897 0.63505 Alpha virt. eigenvalues -- 0.63726 0.63784 0.64037 0.64122 0.64800 Alpha virt. eigenvalues -- 0.65077 0.65419 0.65434 0.66199 0.66219 Alpha virt. eigenvalues -- 0.66663 0.66692 0.66905 0.67074 0.67747 Alpha virt. eigenvalues -- 0.68135 0.68295 0.68393 0.68726 0.68817 Alpha virt. eigenvalues -- 0.69143 0.69400 0.69786 0.70015 0.70052 Alpha virt. eigenvalues -- 0.70479 0.70628 0.71272 0.71544 0.71623 Alpha virt. eigenvalues -- 0.71916 0.72174 0.72244 0.72822 0.73326 Alpha virt. eigenvalues -- 0.73405 0.73640 0.74142 0.74354 0.74548 Alpha virt. eigenvalues -- 0.74868 0.75204 0.75409 0.75630 0.75921 Alpha virt. eigenvalues -- 0.76397 0.76756 0.76860 0.76973 0.77159 Alpha virt. eigenvalues -- 0.77377 0.77944 0.78312 0.78782 0.78877 Alpha virt. eigenvalues -- 0.79284 0.79604 0.79803 0.80128 0.80322 Alpha virt. eigenvalues -- 0.80432 0.80739 0.80947 0.81134 0.81455 Alpha virt. eigenvalues -- 0.81563 0.81890 0.82492 0.82748 0.83012 Alpha virt. eigenvalues -- 0.83373 0.84014 0.84414 0.84543 0.84808 Alpha virt. eigenvalues -- 0.85337 0.85614 0.85780 0.86025 0.86288 Alpha virt. eigenvalues -- 0.86809 0.87016 0.87416 0.87778 0.87904 Alpha virt. eigenvalues -- 0.87980 0.88155 0.88732 0.89217 0.89545 Alpha virt. eigenvalues -- 0.89885 0.90380 0.90468 0.90826 0.91007 Alpha virt. eigenvalues -- 0.91304 0.92088 0.92241 0.92737 0.93132 Alpha virt. eigenvalues -- 0.93620 0.93907 0.94223 0.94704 0.95240 Alpha virt. eigenvalues -- 0.95598 0.95827 0.96146 0.96318 0.97578 Alpha virt. eigenvalues -- 0.97855 0.98226 0.98727 0.99207 0.99574 Alpha virt. eigenvalues -- 0.99665 1.00272 1.00804 1.00952 1.01627 Alpha virt. eigenvalues -- 1.02416 1.02849 1.03339 1.04051 1.04208 Alpha virt. eigenvalues -- 1.04811 1.04999 1.05444 1.05805 1.06231 Alpha virt. eigenvalues -- 1.06953 1.07252 1.07471 1.07960 1.09268 Alpha virt. eigenvalues -- 1.09668 1.09929 1.10269 1.11125 1.11613 Alpha virt. eigenvalues -- 1.12179 1.13851 1.14050 1.14247 1.14848 Alpha virt. eigenvalues -- 1.15375 1.15941 1.16261 1.16524 1.17167 Alpha virt. eigenvalues -- 1.17771 1.18274 1.18982 1.19285 1.19983 Alpha virt. eigenvalues -- 1.20675 1.21711 1.21858 1.22541 1.22930 Alpha virt. eigenvalues -- 1.23796 1.24390 1.24763 1.25269 1.25885 Alpha virt. eigenvalues -- 1.26141 1.26805 1.27166 1.27265 1.28346 Alpha virt. eigenvalues -- 1.29207 1.29587 1.30237 1.30391 1.30610 Alpha virt. eigenvalues -- 1.31635 1.32119 1.32614 1.33186 1.33444 Alpha virt. eigenvalues -- 1.33869 1.34824 1.34973 1.35438 1.36031 Alpha virt. eigenvalues -- 1.36611 1.36782 1.37293 1.37542 1.37956 Alpha virt. eigenvalues -- 1.38042 1.38865 1.39052 1.39669 1.40587 Alpha virt. eigenvalues -- 1.41171 1.41285 1.41592 1.42033 1.43006 Alpha virt. eigenvalues -- 1.43431 1.43965 1.44485 1.44628 1.45447 Alpha virt. eigenvalues -- 1.45669 1.45792 1.46207 1.46564 1.46798 Alpha virt. eigenvalues -- 1.46976 1.47583 1.48023 1.48998 1.49301 Alpha virt. eigenvalues -- 1.50022 1.50375 1.50575 1.50949 1.51560 Alpha virt. eigenvalues -- 1.51804 1.52603 1.52882 1.53292 1.53862 Alpha virt. eigenvalues -- 1.54152 1.54539 1.54911 1.55572 1.56559 Alpha virt. eigenvalues -- 1.56842 1.57253 1.57715 1.58388 1.58514 Alpha virt. eigenvalues -- 1.59179 1.59352 1.59631 1.60338 1.60550 Alpha virt. eigenvalues -- 1.61169 1.61644 1.61924 1.62773 1.62921 Alpha virt. eigenvalues -- 1.63994 1.64125 1.64677 1.65183 1.65645 Alpha virt. eigenvalues -- 1.65938 1.66994 1.67629 1.67904 1.68009 Alpha virt. eigenvalues -- 1.68626 1.69143 1.69447 1.70202 1.70480 Alpha virt. eigenvalues -- 1.70938 1.71746 1.72197 1.72537 1.73346 Alpha virt. eigenvalues -- 1.73903 1.74483 1.75119 1.75539 1.76029 Alpha virt. eigenvalues -- 1.76474 1.76670 1.77104 1.77588 1.78486 Alpha virt. eigenvalues -- 1.78682 1.78785 1.79300 1.79684 1.80086 Alpha virt. eigenvalues -- 1.80566 1.80788 1.81056 1.82262 1.82915 Alpha virt. eigenvalues -- 1.83299 1.83483 1.83788 1.84260 1.85268 Alpha virt. eigenvalues -- 1.86133 1.86634 1.87236 1.87715 1.88182 Alpha virt. eigenvalues -- 1.88752 1.89119 1.89641 1.89910 1.91168 Alpha virt. eigenvalues -- 1.91757 1.92133 1.93438 1.94028 1.94123 Alpha virt. eigenvalues -- 1.95188 1.96049 1.96479 1.97152 1.98002 Alpha virt. eigenvalues -- 1.98907 1.99959 2.00153 2.00667 2.01882 Alpha virt. eigenvalues -- 2.02033 2.02821 2.03307 2.03753 2.05183 Alpha virt. eigenvalues -- 2.05667 2.06575 2.07623 2.08721 2.08990 Alpha virt. eigenvalues -- 2.10154 2.11148 2.11383 2.12771 2.13392 Alpha virt. eigenvalues -- 2.14004 2.14568 2.14732 2.15600 2.16231 Alpha virt. eigenvalues -- 2.17057 2.17600 2.18353 2.20095 2.20101 Alpha virt. eigenvalues -- 2.20713 2.21623 2.22758 2.23124 2.24513 Alpha virt. eigenvalues -- 2.25873 2.26304 2.26915 2.27724 2.28372 Alpha virt. eigenvalues -- 2.28745 2.30003 2.30785 2.31003 2.32498 Alpha virt. eigenvalues -- 2.33209 2.33699 2.34224 2.35264 2.35765 Alpha virt. eigenvalues -- 2.37305 2.37556 2.39135 2.39537 2.39872 Alpha virt. eigenvalues -- 2.41051 2.41276 2.41491 2.43308 2.44199 Alpha virt. eigenvalues -- 2.44849 2.45758 2.46271 2.49046 2.49859 Alpha virt. eigenvalues -- 2.50685 2.51712 2.51921 2.53881 2.54549 Alpha virt. eigenvalues -- 2.55086 2.58125 2.59165 2.59413 2.60357 Alpha virt. eigenvalues -- 2.60989 2.62569 2.63097 2.63963 2.65826 Alpha virt. eigenvalues -- 2.66989 2.67715 2.69579 2.70362 2.71045 Alpha virt. eigenvalues -- 2.71119 2.72214 2.72843 2.73384 2.74918 Alpha virt. eigenvalues -- 2.77151 2.78155 2.78489 2.79257 2.79605 Alpha virt. eigenvalues -- 2.80762 2.81988 2.82849 2.83260 2.84074 Alpha virt. eigenvalues -- 2.85826 2.87215 2.87804 2.88379 2.90066 Alpha virt. eigenvalues -- 2.90786 2.91163 2.91952 2.93075 2.93584 Alpha virt. eigenvalues -- 2.94040 2.94417 2.95909 2.96103 2.96797 Alpha virt. eigenvalues -- 2.97795 2.97953 2.98299 2.99100 2.99568 Alpha virt. eigenvalues -- 3.00097 3.01326 3.01658 3.02324 3.02671 Alpha virt. eigenvalues -- 3.03560 3.04568 3.05228 3.05950 3.06612 Alpha virt. eigenvalues -- 3.07996 3.08370 3.08806 3.09736 3.10689 Alpha virt. eigenvalues -- 3.11373 3.12199 3.12501 3.12890 3.13529 Alpha virt. eigenvalues -- 3.15104 3.15373 3.15910 3.17039 3.17212 Alpha virt. eigenvalues -- 3.18098 3.18863 3.19488 3.19881 3.20342 Alpha virt. eigenvalues -- 3.21725 3.22884 3.23106 3.23926 3.24324 Alpha virt. eigenvalues -- 3.24669 3.24966 3.25566 3.26342 3.26721 Alpha virt. eigenvalues -- 3.27738 3.28829 3.29207 3.30188 3.30533 Alpha virt. eigenvalues -- 3.31033 3.31230 3.32414 3.32690 3.33567 Alpha virt. eigenvalues -- 3.34059 3.34413 3.35162 3.35840 3.36410 Alpha virt. eigenvalues -- 3.36904 3.37678 3.38289 3.38647 3.39014 Alpha virt. eigenvalues -- 3.40339 3.40665 3.40797 3.41532 3.42310 Alpha virt. eigenvalues -- 3.43046 3.43404 3.44754 3.45058 3.45663 Alpha virt. eigenvalues -- 3.45731 3.46628 3.47126 3.47666 3.48549 Alpha virt. eigenvalues -- 3.49134 3.49248 3.50672 3.50985 3.51522 Alpha virt. eigenvalues -- 3.51936 3.52940 3.53325 3.53940 3.54405 Alpha virt. eigenvalues -- 3.54470 3.55288 3.56003 3.56670 3.57322 Alpha virt. eigenvalues -- 3.58349 3.58942 3.59047 3.59496 3.59994 Alpha virt. eigenvalues -- 3.60289 3.61094 3.62046 3.62372 3.62974 Alpha virt. eigenvalues -- 3.63433 3.64175 3.64336 3.64806 3.65710 Alpha virt. eigenvalues -- 3.66723 3.67253 3.67532 3.67898 3.68222 Alpha virt. eigenvalues -- 3.68607 3.69363 3.70515 3.70803 3.71193 Alpha virt. eigenvalues -- 3.72251 3.73220 3.73565 3.74133 3.74448 Alpha virt. eigenvalues -- 3.75112 3.75703 3.75900 3.76382 3.77230 Alpha virt. eigenvalues -- 3.77994 3.78436 3.79216 3.79731 3.79920 Alpha virt. eigenvalues -- 3.80492 3.80944 3.82856 3.83018 3.83243 Alpha virt. eigenvalues -- 3.83315 3.83784 3.84356 3.85518 3.85857 Alpha virt. eigenvalues -- 3.86756 3.87234 3.88031 3.88679 3.90067 Alpha virt. eigenvalues -- 3.90417 3.90984 3.91944 3.92768 3.93223 Alpha virt. eigenvalues -- 3.93423 3.94099 3.94765 3.94962 3.96068 Alpha virt. eigenvalues -- 3.96304 3.97080 3.99306 3.99869 4.00907 Alpha virt. eigenvalues -- 4.01306 4.02619 4.03204 4.03595 4.04542 Alpha virt. eigenvalues -- 4.05296 4.06340 4.07247 4.08446 4.08797 Alpha virt. eigenvalues -- 4.08851 4.09824 4.10377 4.11340 4.12080 Alpha virt. eigenvalues -- 4.12735 4.13170 4.14468 4.14983 4.15626 Alpha virt. eigenvalues -- 4.15986 4.16653 4.16808 4.17740 4.18720 Alpha virt. eigenvalues -- 4.19153 4.19941 4.20185 4.21283 4.21427 Alpha virt. eigenvalues -- 4.22326 4.22751 4.23028 4.23821 4.24163 Alpha virt. eigenvalues -- 4.24543 4.25209 4.25853 4.26416 4.26921 Alpha virt. eigenvalues -- 4.27185 4.28217 4.28525 4.29324 4.29812 Alpha virt. eigenvalues -- 4.30151 4.31023 4.32305 4.32862 4.33320 Alpha virt. eigenvalues -- 4.33675 4.34165 4.34657 4.35259 4.36507 Alpha virt. eigenvalues -- 4.37158 4.37785 4.38480 4.38718 4.38956 Alpha virt. eigenvalues -- 4.39233 4.39949 4.40871 4.41082 4.41607 Alpha virt. eigenvalues -- 4.42550 4.43568 4.43826 4.44153 4.44602 Alpha virt. eigenvalues -- 4.45062 4.45606 4.47311 4.47910 4.48220 Alpha virt. eigenvalues -- 4.49339 4.49644 4.49904 4.51362 4.51733 Alpha virt. eigenvalues -- 4.52227 4.52645 4.53373 4.54673 4.55319 Alpha virt. eigenvalues -- 4.55680 4.57266 4.57359 4.58272 4.59122 Alpha virt. eigenvalues -- 4.59787 4.60393 4.62169 4.62219 4.62938 Alpha virt. eigenvalues -- 4.63678 4.63913 4.65411 4.65720 4.67399 Alpha virt. eigenvalues -- 4.67534 4.68761 4.68903 4.69788 4.70583 Alpha virt. eigenvalues -- 4.71335 4.71541 4.73115 4.73592 4.74694 Alpha virt. eigenvalues -- 4.75421 4.76660 4.77409 4.78568 4.78748 Alpha virt. eigenvalues -- 4.79946 4.80237 4.80901 4.81092 4.82814 Alpha virt. eigenvalues -- 4.83736 4.84114 4.84875 4.86510 4.87651 Alpha virt. eigenvalues -- 4.88451 4.89098 4.89465 4.90367 4.90686 Alpha virt. eigenvalues -- 4.91374 4.92136 4.93303 4.93818 4.94467 Alpha virt. eigenvalues -- 4.94856 4.95517 4.97588 4.98366 4.98928 Alpha virt. eigenvalues -- 4.99911 5.00322 5.01207 5.01493 5.02967 Alpha virt. eigenvalues -- 5.03899 5.04278 5.05028 5.06642 5.06856 Alpha virt. eigenvalues -- 5.07622 5.08505 5.09705 5.10961 5.11798 Alpha virt. eigenvalues -- 5.12496 5.13125 5.13894 5.15203 5.16156 Alpha virt. eigenvalues -- 5.16736 5.18521 5.19158 5.19561 5.21066 Alpha virt. eigenvalues -- 5.21245 5.22719 5.23037 5.24581 5.24661 Alpha virt. eigenvalues -- 5.26586 5.27303 5.28028 5.29482 5.29951 Alpha virt. eigenvalues -- 5.31837 5.32276 5.33109 5.34210 5.35413 Alpha virt. eigenvalues -- 5.36299 5.36903 5.37392 5.37915 5.38276 Alpha virt. eigenvalues -- 5.39315 5.40631 5.41472 5.41976 5.44398 Alpha virt. eigenvalues -- 5.44998 5.46892 5.47571 5.48141 5.48258 Alpha virt. eigenvalues -- 5.49860 5.51356 5.52093 5.53132 5.53901 Alpha virt. eigenvalues -- 5.54220 5.55187 5.56611 5.57958 5.59061 Alpha virt. eigenvalues -- 5.60467 5.61189 5.62283 5.62421 5.63974 Alpha virt. eigenvalues -- 5.65519 5.66254 5.67618 5.68143 5.69637 Alpha virt. eigenvalues -- 5.69901 5.71562 5.72412 5.73571 5.74932 Alpha virt. eigenvalues -- 5.75228 5.76267 5.77217 5.78675 5.78726 Alpha virt. eigenvalues -- 5.79859 5.80977 5.81819 5.83686 5.84109 Alpha virt. eigenvalues -- 5.85301 5.86935 5.88356 5.90034 5.91012 Alpha virt. eigenvalues -- 5.91606 5.93314 5.93770 5.95293 5.95705 Alpha virt. eigenvalues -- 5.96921 5.98231 5.98902 5.99869 6.02190 Alpha virt. eigenvalues -- 6.05784 6.07371 6.10576 6.15060 6.16886 Alpha virt. eigenvalues -- 6.18231 6.23354 6.31237 6.31768 6.33237 Alpha virt. eigenvalues -- 6.34734 6.49444 6.54329 6.63281 6.65517 Alpha virt. eigenvalues -- 6.69919 6.74165 6.84555 6.87190 6.87687 Alpha virt. eigenvalues -- 6.93426 6.98575 7.01703 7.04912 7.11449 Alpha virt. eigenvalues -- 7.12703 7.19593 7.24747 7.32238 7.39526 Alpha virt. eigenvalues -- 7.41510 7.46008 7.48372 7.57798 7.59107 Alpha virt. eigenvalues -- 7.71196 7.73292 7.80407 7.83807 7.87216 Alpha virt. eigenvalues -- 7.90060 8.25693 8.32734 8.35953 8.44609 Alpha virt. eigenvalues -- 8.50460 8.51454 11.20740 11.25902 11.66222 Alpha virt. eigenvalues -- 23.32497 23.36301 23.52315 23.53762 23.60066 Alpha virt. eigenvalues -- 23.62891 23.65573 23.75863 23.86206 23.87228 Alpha virt. eigenvalues -- 23.90547 23.94598 24.01002 24.03766 27.14032 Alpha virt. eigenvalues -- 44.68322 44.76722 45.06933 45.09744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.151423 -0.215610 -0.122729 -0.037540 -0.205372 0.026530 2 C -0.215610 6.450113 0.193126 0.255891 -0.048334 0.004960 3 H -0.122729 0.193126 0.979912 -0.097291 -0.301850 -0.005216 4 H -0.037540 0.255891 -0.097291 0.744902 -0.167776 0.031226 5 C -0.205372 -0.048334 -0.301850 -0.167776 7.023787 0.055351 6 H 0.026530 0.004960 -0.005216 0.031226 0.055351 0.767684 7 C -0.034019 -0.033350 -0.012294 0.005489 0.052455 0.030649 8 H 0.002419 -0.027445 -0.004223 -0.004362 0.139214 -0.064073 9 C 0.017942 0.024022 0.011727 0.003617 -0.134054 0.032494 10 H 0.013688 -0.000876 0.000914 0.000261 -0.004965 0.002203 11 C -0.126041 -0.003269 0.011418 -0.002206 0.002731 -0.001684 12 C 0.038704 0.001820 -0.001299 0.000163 0.002895 -0.001020 13 H 0.011938 -0.000981 -0.000128 0.000028 0.000952 0.000025 14 C -0.014585 -0.003799 -0.000606 -0.000653 -0.001226 0.000170 15 H -0.004709 0.000762 0.000189 0.000000 -0.000281 0.000002 16 C 0.239053 -0.021570 -0.029496 -0.002622 0.014604 -0.004023 17 H -0.045717 0.041486 -0.000502 -0.000096 0.001306 -0.000394 18 C -0.421593 -0.022076 -0.004353 0.027157 -0.028394 0.002830 19 H 0.017958 0.005132 0.000545 -0.000418 -0.004621 0.000004 20 H -0.035910 -0.012977 -0.001079 0.001023 -0.000978 0.000001 21 C -0.329297 0.065291 -0.008593 -0.007584 0.008199 -0.005400 22 H -0.100795 -0.032381 -0.007128 -0.006601 0.010275 -0.001929 23 O -0.211911 -0.027981 0.053336 -0.010131 -0.144368 -0.022912 24 H -0.040679 -0.000810 0.003907 -0.002303 -0.002285 0.005983 25 H 0.161778 -0.224959 -0.029650 -0.017942 -0.127818 -0.017421 26 O -0.047977 0.039823 -0.001628 0.003377 -0.014316 -0.077587 27 C 0.008516 0.017423 0.003290 -0.000156 -0.022758 -0.007349 28 H -0.000519 0.000288 0.000009 -0.000046 0.003107 -0.000432 29 H -0.001641 0.002804 -0.000162 -0.000015 0.006811 -0.002807 30 H 0.000638 -0.002385 -0.000619 0.000143 0.007457 0.003086 31 C 0.021863 0.110296 -0.021125 0.008475 -0.546638 -0.088989 32 H -0.002897 0.005650 -0.001407 0.002100 -0.006609 -0.003405 33 H 0.003894 0.034372 0.005498 0.003943 -0.089033 -0.002440 34 H -0.004959 -0.000566 -0.004970 -0.014933 -0.035746 -0.004399 35 O -0.002874 -0.000311 -0.000018 -0.000202 0.012588 -0.004293 36 H -0.001709 0.000198 -0.000065 -0.000005 -0.000885 -0.000105 37 Cl 0.119204 -0.032690 -0.020851 -0.044074 0.022048 0.000051 38 H 0.004400 -0.000792 -0.000062 0.000013 0.000338 0.000067 39 Br -0.104132 0.000657 -0.000311 0.000154 -0.000526 -0.000491 40 O -0.454150 0.012019 0.018047 0.004689 -0.066625 0.007011 41 C 0.015544 -0.023990 -0.003093 -0.000356 0.018306 -0.007522 42 H 0.046786 0.002532 0.000054 0.000669 0.000536 0.000006 43 H -0.002308 0.000751 -0.000003 0.000206 -0.000203 -0.000426 44 H -0.019983 0.009789 0.000954 -0.000837 -0.007033 0.003463 45 H 0.056464 -0.027422 -0.005242 0.007904 0.012494 -0.002516 7 8 9 10 11 12 1 C -0.034019 0.002419 0.017942 0.013688 -0.126041 0.038704 2 C -0.033350 -0.027445 0.024022 -0.000876 -0.003269 0.001820 3 H -0.012294 -0.004223 0.011727 0.000914 0.011418 -0.001299 4 H 0.005489 -0.004362 0.003617 0.000261 -0.002206 0.000163 5 C 0.052455 0.139214 -0.134054 -0.004965 0.002731 0.002895 6 H 0.030649 -0.064073 0.032494 0.002203 -0.001684 -0.001020 7 C 6.619927 0.359150 -0.038018 -0.180484 0.049940 -0.030350 8 H 0.359150 0.825012 -0.250827 -0.001417 -0.036211 -0.012888 9 C -0.038018 -0.250827 6.740867 0.132577 0.132273 0.157550 10 H -0.180484 -0.001417 0.132577 0.715051 -0.082289 -0.018580 11 C 0.049940 -0.036211 0.132273 -0.082289 6.476641 -0.045874 12 C -0.030350 -0.012888 0.157550 -0.018580 -0.045874 6.316323 13 H -0.001702 0.002266 -0.083414 0.014170 -0.016913 0.078411 14 C 0.007605 0.000865 0.058293 0.003489 -0.100813 0.356215 15 H 0.000493 -0.000030 0.001827 0.000400 -0.015787 0.057037 16 C 0.014739 -0.000059 -0.087877 -0.014128 -0.034218 -0.246934 17 H 0.003935 -0.000358 0.004249 -0.002322 0.013765 -0.045781 18 C -0.003164 -0.001650 0.023488 -0.000381 0.016332 0.076949 19 H -0.000462 -0.000219 0.001347 -0.000009 0.004194 0.002035 20 H -0.000105 -0.000067 0.000184 0.000012 0.007205 0.004327 21 C 0.001960 0.000860 0.010279 -0.000243 0.008029 -0.000900 22 H -0.001041 0.000307 -0.001370 0.000002 -0.013807 0.004495 23 O -0.158997 -0.038776 -0.080788 0.020212 -0.155178 -0.170446 24 H -0.102610 -0.002612 -0.361620 0.034529 -0.168375 -0.177816 25 H -0.033185 -0.002007 -0.047503 0.003788 -0.013964 -0.050987 26 O -0.097572 -0.027653 0.005330 -0.005736 -0.030368 -0.004332 27 C -1.132866 -0.135563 0.362981 0.044334 0.031889 0.004437 28 H 0.000029 -0.003159 0.002006 -0.010243 -0.004629 -0.000072 29 H -0.036460 -0.019563 0.010616 0.001176 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6.583562 0.211318 -0.647457 17 H 0.017964 -0.175327 -0.067623 0.211318 1.122030 -0.170823 18 C -0.006632 0.028580 0.020518 -0.647457 -0.170823 7.854979 19 H -0.001376 0.041929 0.003616 0.020089 -0.068096 0.158803 20 H -0.000361 -0.032860 0.011050 -0.100530 -0.013856 0.473082 21 C -0.002364 0.022440 0.005318 0.027719 -0.024526 0.070520 22 H -0.000466 0.008623 -0.002970 0.058929 0.000029 -0.184853 23 O 0.018507 -0.125647 -0.009819 0.369060 -0.040190 -0.374252 24 H 0.039388 -0.068268 -0.012337 -0.090568 0.009864 -0.000387 25 H 0.004932 -0.036971 -0.001835 0.109823 -0.004693 -0.148016 26 O -0.000516 -0.001362 -0.000428 -0.005070 0.001032 -0.008035 27 C -0.001453 0.000967 -0.000012 0.001639 -0.000253 -0.000125 28 H 0.000289 -0.000189 -0.000001 0.000337 0.000004 -0.000034 29 H -0.000066 -0.000036 0.000000 0.000097 0.000014 -0.000002 30 H -0.000100 0.000064 0.000001 -0.000671 -0.000022 0.000026 31 C -0.000005 -0.000063 0.000000 0.001409 0.000115 0.000297 32 H -0.000001 0.000016 0.000000 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-0.077587 -0.007349 -0.000432 -0.002807 0.003086 7 C -0.033185 -0.097572 -1.132866 0.000029 -0.036460 -0.013208 8 H -0.002007 -0.027653 -0.135563 -0.003159 -0.019563 0.014684 9 C -0.047503 0.005330 0.362981 0.002006 0.010616 -0.027009 10 H 0.003788 -0.005736 0.044334 -0.010243 0.001176 0.003770 11 C -0.013964 -0.030368 0.031889 -0.004629 -0.001738 0.000914 12 C -0.050987 -0.004332 0.004437 -0.000072 -0.000097 -0.000834 13 H 0.004932 -0.000516 -0.001453 0.000289 -0.000066 -0.000100 14 C -0.036971 -0.001362 0.000967 -0.000189 -0.000036 0.000064 15 H -0.001835 -0.000428 -0.000012 -0.000001 0.000000 0.000001 16 C 0.109823 -0.005070 0.001639 0.000337 0.000097 -0.000671 17 H -0.004693 0.001032 -0.000253 0.000004 0.000014 -0.000022 18 C -0.148016 -0.008035 -0.000125 -0.000034 -0.000002 0.000026 19 H -0.001337 0.002495 0.000033 -0.000003 -0.000001 -0.000005 20 H -0.001963 -0.000133 -0.000003 0.000000 0.000000 0.000000 21 C -0.117471 0.001301 0.000008 0.000018 0.000050 -0.000058 22 H 0.001491 -0.000197 -0.000014 -0.000002 -0.000001 -0.000001 23 O 0.141325 -0.080083 0.073267 0.000643 0.005097 -0.010850 24 H -0.020437 0.016850 -0.017266 -0.000881 -0.001018 0.002211 25 H 1.338786 0.011411 0.002884 0.000262 0.000490 -0.000151 26 O 0.011411 8.966672 -0.134435 -0.007759 -0.011974 0.000455 27 C 0.002884 -0.134435 7.540579 0.345705 0.368820 0.307721 28 H 0.000262 -0.007759 0.345705 0.370669 0.015515 0.012118 29 H 0.000490 -0.011974 0.368820 0.015515 0.351629 0.017867 30 H -0.000151 0.000455 0.307721 0.012118 0.017867 0.372976 31 C 0.002345 -0.092881 -0.004534 0.001174 -0.008904 0.000955 32 H 0.001059 -0.021244 0.005942 -0.000347 -0.001199 0.000645 33 H 0.000851 -0.002167 -0.000391 -0.000005 -0.000113 -0.000047 34 H -0.000724 0.006520 -0.000011 0.000151 -0.000402 0.000491 35 O 0.001443 -0.020108 -0.061951 0.032329 0.003178 -0.006817 36 H 0.000429 0.008279 0.026824 -0.020874 0.001307 0.005654 37 Cl -0.013774 0.000045 0.000004 -0.000004 -0.000005 -0.000002 38 H 0.005683 0.002026 -0.000872 -0.000052 -0.000042 0.000069 39 Br 0.024669 0.001094 -0.000017 0.000026 -0.000022 0.000019 40 O 0.026169 -0.003778 -0.000719 -0.000010 0.000164 0.000019 41 C 0.010554 0.000294 -0.000048 -0.000004 -0.000012 -0.000002 42 H -0.008802 0.000406 0.000000 0.000001 -0.000001 0.000000 43 H 0.000486 0.000040 0.000007 0.000000 0.000000 0.000000 44 H -0.005566 -0.000208 -0.000045 0.000015 0.000014 0.000001 45 H -0.000877 0.000716 0.000021 0.000000 -0.000006 0.000000 31 32 33 34 35 36 1 C 0.021863 -0.002897 0.003894 -0.004959 -0.002874 -0.001709 2 C 0.110296 0.005650 0.034372 -0.000566 -0.000311 0.000198 3 H -0.021125 -0.001407 0.005498 -0.004970 -0.000018 -0.000065 4 H 0.008475 0.002100 0.003943 -0.014933 -0.000202 -0.000005 5 C -0.546638 -0.006609 -0.089033 -0.035746 0.012588 -0.000885 6 H -0.088989 -0.003405 -0.002440 -0.004399 -0.004293 -0.000105 7 C 0.013524 0.009738 -0.000775 0.000575 0.114083 -0.053277 8 H 0.018149 -0.003668 0.000275 0.001335 -0.014202 0.021118 9 C -0.002240 0.000816 0.000737 -0.001112 -0.412407 -0.030775 10 H -0.002719 0.000440 -0.000020 -0.000247 -0.117398 0.037713 11 C -0.005396 0.000385 -0.000324 0.001248 0.007206 0.048346 12 C 0.000122 -0.000021 -0.000006 -0.000007 0.035083 0.005755 13 H -0.000005 -0.000001 0.000000 0.000003 0.008751 -0.009142 14 C -0.000063 0.000016 0.000002 0.000000 -0.009980 0.001709 15 H 0.000000 0.000000 0.000000 0.000000 -0.001052 0.000001 16 C 0.001409 -0.000045 0.000248 -0.000080 0.011507 -0.002298 17 H 0.000115 0.000003 0.000015 -0.000052 0.000150 0.000041 18 C 0.000297 0.000036 -0.000071 -0.000213 -0.000512 -0.000004 19 H -0.000267 0.000006 -0.000004 -0.000004 -0.000047 0.000002 20 H -0.000080 0.000001 0.000000 0.000004 -0.000029 0.000001 21 C -0.000176 -0.000126 0.000236 0.000145 0.000111 0.000012 22 H 0.000050 0.000011 -0.000050 0.000040 0.000009 0.000006 23 O 0.025940 0.000418 0.002517 -0.003484 0.046820 -0.010230 24 H -0.000795 0.000192 -0.000025 -0.000051 0.063840 -0.008856 25 H 0.002345 0.001059 0.000851 -0.000724 0.001443 0.000429 26 O -0.092881 -0.021244 -0.002167 0.006520 -0.020108 0.008279 27 C -0.004534 0.005942 -0.000391 -0.000011 -0.061951 0.026824 28 H 0.001174 -0.000347 -0.000005 0.000151 0.032329 -0.020874 29 H -0.008904 -0.001199 -0.000113 -0.000402 0.003178 0.001307 30 H 0.000955 0.000645 -0.000047 0.000491 -0.006817 0.005654 31 C 6.882689 0.334830 0.397779 0.373739 0.001062 0.000024 32 H 0.334830 0.377180 0.015167 0.030548 -0.000191 0.000009 33 H 0.397779 0.015167 0.331635 0.013987 -0.000001 0.000000 34 H 0.373739 0.030548 0.013987 0.358190 0.000047 -0.000005 35 O 0.001062 -0.000191 -0.000001 0.000047 8.783952 0.052455 36 H 0.000024 0.000009 0.000000 -0.000005 0.052455 0.801555 37 Cl -0.000043 0.000257 -0.001270 0.000040 0.000017 -0.000004 38 H -0.000002 0.000001 0.000000 0.000000 0.019820 0.005403 39 Br 0.000138 -0.000011 0.000011 -0.000008 -0.000289 0.000061 40 O -0.011997 0.000834 0.003895 -0.000614 -0.000073 0.000000 41 C 0.001971 -0.000118 -0.000343 0.000061 -0.000012 0.000007 42 H -0.000004 -0.000005 -0.000010 0.000004 0.000026 -0.000001 43 H 0.000026 -0.000007 0.000011 0.000002 -0.000006 0.000000 44 H -0.000660 0.000044 0.000103 -0.000018 -0.000023 0.000004 45 H 0.002030 -0.000146 -0.000377 0.000085 0.000001 0.000000 37 38 39 40 41 42 1 C 0.119204 0.004400 -0.104132 -0.454150 0.015544 0.046786 2 C -0.032690 -0.000792 0.000657 0.012019 -0.023990 0.002532 3 H -0.020851 -0.000062 -0.000311 0.018047 -0.003093 0.000054 4 H -0.044074 0.000013 0.000154 0.004689 -0.000356 0.000669 5 C 0.022048 0.000338 -0.000526 -0.066625 0.018306 0.000536 6 H 0.000051 0.000067 -0.000491 0.007011 -0.007522 0.000006 7 C -0.000427 -0.010759 -0.000273 0.004417 -0.000794 -0.000194 8 H 0.000159 -0.001164 -0.000983 -0.004743 0.001714 0.000366 9 C 0.000963 -0.053299 -0.002742 -0.000471 -0.001416 0.000102 10 H 0.000145 -0.001773 0.002207 -0.000222 -0.000039 -0.000004 11 C 0.001084 0.004150 0.102921 -0.003498 -0.000736 0.000651 12 C 0.000278 0.328944 -0.196435 0.000031 -0.000260 -0.000272 13 H -0.000045 -0.015326 0.009259 -0.000090 -0.000020 -0.000001 14 C 0.004612 0.005582 0.051350 -0.001514 -0.000634 -0.000048 15 H 0.000507 0.005976 -0.132877 -0.000003 -0.000052 -0.000036 16 C -0.017199 -0.009570 -0.037396 -0.003689 -0.000403 0.000017 17 H -0.001561 -0.003498 0.022656 0.000138 0.000235 0.000004 18 C 0.022658 -0.004284 0.001004 0.024591 0.003331 -0.002505 19 H 0.026351 0.000146 -0.009704 -0.003413 -0.000442 0.000146 20 H -0.017042 0.000249 0.048925 0.003038 0.000451 -0.000366 21 C 0.027147 -0.001238 0.049601 0.100462 0.012563 -0.009895 22 H -0.054524 0.000057 -0.040548 0.009136 0.000433 -0.011213 23 O -0.014519 -0.003383 0.079979 0.021260 -0.001806 -0.001726 24 H 0.000166 0.004354 0.053064 0.013510 0.002522 -0.002236 25 H -0.013774 0.005683 0.024669 0.026169 0.010554 -0.008802 26 O 0.000045 0.002026 0.001094 -0.003778 0.000294 0.000406 27 C 0.000004 -0.000872 -0.000017 -0.000719 -0.000048 0.000000 28 H -0.000004 -0.000052 0.000026 -0.000010 -0.000004 0.000001 29 H -0.000005 -0.000042 -0.000022 0.000164 -0.000012 -0.000001 30 H -0.000002 0.000069 0.000019 0.000019 -0.000002 0.000000 31 C -0.000043 -0.000002 0.000138 -0.011997 0.001971 -0.000004 32 H 0.000257 0.000001 -0.000011 0.000834 -0.000118 -0.000005 33 H -0.001270 0.000000 0.000011 0.003895 -0.000343 -0.000010 34 H 0.000040 0.000000 -0.000008 -0.000614 0.000061 0.000004 35 O 0.000017 0.019820 -0.000289 -0.000073 -0.000012 0.000026 36 H -0.000004 0.005403 0.000061 0.000000 0.000007 -0.000001 37 Cl 17.398649 0.000001 0.000921 -0.012897 -0.006446 0.000252 38 H 0.000001 0.509031 -0.014430 -0.000122 0.000036 0.000026 39 Br 0.000921 -0.014430 35.461682 0.002367 0.002507 -0.002605 40 O -0.012897 -0.000122 0.002367 8.579033 0.040407 -0.040390 41 C -0.006446 0.000036 0.002507 0.040407 5.324443 0.338078 42 H 0.000252 0.000026 -0.002605 -0.040390 0.338078 0.414441 43 H 0.000488 0.000001 0.000278 -0.058152 0.395519 0.004744 44 H 0.003171 -0.000033 0.000147 0.040205 0.323206 0.024709 45 H -0.026434 0.000004 -0.000176 0.103404 -0.025594 0.017370 43 44 45 1 C -0.002308 -0.019983 0.056464 2 C 0.000751 0.009789 -0.027422 3 H -0.000003 0.000954 -0.005242 4 H 0.000206 -0.000837 0.007904 5 C -0.000203 -0.007033 0.012494 6 H -0.000426 0.003463 -0.002516 7 C 0.000031 0.000977 -0.000265 8 H 0.000108 -0.000074 0.000265 9 C -0.000026 -0.000069 -0.000041 10 H -0.000001 -0.000040 -0.000001 11 C 0.000006 -0.000091 -0.000320 12 C -0.000007 0.000253 -0.000046 13 H 0.000000 -0.000018 0.000000 14 C -0.000026 0.000114 -0.000214 15 H -0.000001 -0.000001 -0.000009 16 C 0.000097 0.000752 0.000893 17 H -0.000001 -0.000105 0.000133 18 C -0.000044 0.001882 -0.003361 19 H -0.000013 -0.000030 0.000060 20 H -0.000012 0.000179 -0.000634 21 C 0.001162 0.003865 -0.012367 22 H -0.000279 -0.002211 0.010564 23 O -0.000182 0.003905 -0.003301 24 H -0.000091 0.005019 -0.000955 25 H 0.000486 -0.005566 -0.000877 26 O 0.000040 -0.000208 0.000716 27 C 0.000007 -0.000045 0.000021 28 H 0.000000 0.000015 0.000000 29 H 0.000000 0.000014 -0.000006 30 H 0.000000 0.000001 0.000000 31 C 0.000026 -0.000660 0.002030 32 H -0.000007 0.000044 -0.000146 33 H 0.000011 0.000103 -0.000377 34 H 0.000002 -0.000018 0.000085 35 O -0.000006 -0.000023 0.000001 36 H 0.000000 0.000004 0.000000 37 Cl 0.000488 0.003171 -0.026434 38 H 0.000001 -0.000033 0.000004 39 Br 0.000278 0.000147 -0.000176 40 O -0.058152 0.040205 0.103404 41 C 0.395519 0.323206 -0.025594 42 H 0.004744 0.024709 0.017370 43 H 0.398781 -0.008302 0.015871 44 H -0.008302 0.456360 -0.021501 45 H 0.015871 -0.021501 0.710277 Mulliken charges: 1 1 C 0.630920 2 C -0.514627 3 H 0.403069 4 H 0.316719 5 C 0.567241 6 H 0.353038 7 C 0.686938 8 H 0.269729 9 C -0.119209 10 H 0.413054 11 C -0.057602 12 C -0.466564 13 H 0.369009 14 C 0.128399 15 H 0.402240 16 C -0.249969 17 H 0.215308 18 C -0.773842 19 H 0.422276 20 H 0.190502 21 C 0.312468 22 H 0.177146 23 O -0.552642 24 H 0.346774 25 H 0.077395 26 O -0.370616 27 C -1.626448 28 H 0.264570 29 H 0.300635 30 H 0.310802 31 C -1.411482 32 H 0.255120 33 H 0.282295 34 H 0.285390 35 O -0.541679 36 H 0.121321 37 Cl -0.365406 38 H 0.224324 39 Br -0.371722 40 O -0.347674 41 C -0.418039 42 H 0.228389 43 H 0.251478 44 H 0.187718 45 H 0.193254 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.708315 2 C 0.205162 5 C 0.920279 7 C 0.956667 9 C 0.293845 11 C 0.289172 12 C 0.126769 14 C 0.530640 16 C -0.034661 18 C -0.161064 21 C 0.489614 23 O -0.552642 26 O -0.370616 27 C -0.750441 31 C -0.588677 35 O -0.420359 37 Cl -0.365406 39 Br -0.371722 40 O -0.154421 41 C 0.249546 Electronic spatial extent (au): = 7221.3571 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3769 Y= 2.5953 Z= 0.4113 Tot= 2.6545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.7713 YY= -111.6063 ZZ= -120.0300 XY= 6.0923 XZ= -4.6341 YZ= 16.7857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6354 YY= 6.5295 ZZ= -1.8942 XY= 6.0923 XZ= -4.6341 YZ= 16.7857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8170 YYY= -10.2136 ZZZ= 33.6384 XYY= -0.3411 XXY= -30.5703 XXZ= 11.8989 XZZ= 47.7370 YZZ= 9.9097 YYZ= 9.2447 XYZ= 16.2105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4019.4809 YYYY= -3123.9862 ZZZZ= -975.0125 XXXY= 43.5972 XXXZ= -12.4443 YYYX= 26.7417 YYYZ= 129.5776 ZZZX= 58.8931 ZZZY= 79.4776 XXYY= -1123.9460 XXZZ= -853.5433 YYZZ= -687.6796 XXYZ= 25.9668 YYXZ= 49.1100 ZZXY= -15.1658 N-N= 2.532437734154D+03 E-N=-1.426756299546D+04 KE= 3.875134566457D+03 1\1\GINC-AX4\FTS\RwB97XD\Gen\C14H25Br1Cl1O4(1+)\RZEPA\18-Apr-2016\0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/gen scrf=(cpcm,solv ent=methanol) integral=(acc2e=12,grid=ultrafine)\\Title Card Required\ \1,1\C,-0.2689965895,1.3109211776,0.0779419619\C,-1.5255805542,1.71476 29153,-0.5974725957\H,-1.4018357338,1.558644646,-1.671676054\H,-1.6396 671045,2.7911664148,-0.4702925681\C,-2.7857031597,0.9955441139,-0.1125 181164\H,-2.7787076193,0.9682722596,0.9814795556\C,-2.7264450006,-1.41 50232542,0.2767648901\H,-2.4571252245,-1.0576722901,1.2774388173\C,-1. 6027724478,-2.3482930996,-0.2070384535\H,-1.7684530324,-2.5789273917,- 1.2653803147\C,-0.2255528855,-1.719874384,-0.0515253355\C,0.958286416, -2.5952961751,-0.4356520272\H,0.7170174315,-3.1898189524,-1.3191472185 \C,2.0190284585,-1.5721300817,-0.8165679365\H,2.809636468,-1.966314163 9,-1.4428197149\C,1.1752643166,-0.5356460471,-1.5439528192\H,1.0503053 602,-0.9214728582,-2.5591105305\C,1.5586395225,0.927327198,-1.63797932 76\H,1.0726411524,1.3483650271,-2.5166404351\H,2.6320717131,1.05227886 92,-1.7631621377\C,1.0949870942,1.7340317938,-0.4119738466\H,1.8062024 844,1.6365084767,0.3994900086\O,-0.1041961529,-0.5665029174,-0.9022227 204\H,-0.1122647867,-1.395028614,0.9898817734\H,-0.2925302535,0.631681 2674,0.9110135382\O,-2.8008726578,-0.3249613494,-0.6236313509\C,-4.075 1637827,-2.1105034812,0.345300821\H,-4.0731915528,-2.9175872155,1.0771 810468\H,-4.8382534966,-1.3923395915,0.642517495\H,-4.3453516187,-2.51 5240414,-0.6316236708\C,-4.0318821792,1.7234996454,-0.5833782294\H,-4. 9211373206,1.1927131725,-0.2476620499\H,-4.0601888228,2.7376881715,-0. 1849219525\H,-4.0502279747,1.7777685429,-1.6727560939\O,-1.5454986659, -3.5281246275,0.5692488318\H,-2.2625144067,-4.1095629349,0.3173009044\ Cl,1.1119276957,3.4737859526,-0.8645551102\H,1.2633652556,-3.266273236 9,0.3594467885\Br,2.9413802398,-0.8914581267,0.7794757641\O,-0.4323563 296,2.6589619898,1.6528464168\C,0.1827679393,2.2323124521,2.8720591717 \H,1.2549864408,2.0823652555,2.7428308342\H,0.0046571771,2.9736918492, 3.6482011076\H,-0.2898645844,1.2955520725,3.155427575\H,-0.0719392284, 3.5110929436,1.3876983092\\Version=ES64L-G09RevD.01\State=1-A\HF=-3883 .7270375\RMSD=2.029e-09\RMSF=2.216e-06\Dipole=-0.3264082,0.9817092,0.1 429363\Quadrupole=-4.275233,6.2740756,-1.9988426,2.3636529,-5.6517555, 11.768464\PG=C01 [X(C14H25Br1Cl1O4)]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 126 days 17 hours 39 minutes 55.9 seconds. File lengths (MBytes): RWF= 4563 Int= 0 D2E= 0 Chk= 107 Scr= 2 Normal termination of Gaussian 09 at Mon Apr 18 17:24:40 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq ------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,72=3,74=-58,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,87=12,98=1/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,87=12/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,87=12/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C -0.268996589454 1.310921177620 0.077941961871 C -1.525580554219 1.714762915306 -0.597472595683 H -1.401835733799 1.558644646017 -1.671676054035 H -1.639667104503 2.791166414805 -0.470292568060 C -2.785703159683 0.995544113922 -0.112518116434 H -2.778707619281 0.968272259557 0.981479555555 C -2.726445000595 -1.415023254220 0.276764890083 H -2.457125224455 -1.057672290100 1.277438817267 C -1.602772447843 -2.348293099636 -0.207038453515 H -1.768453032374 -2.578927391734 -1.265380314720 C -0.225552885503 -1.719874384005 -0.051525335482 C 0.958286415982 -2.595296175080 -0.435652027172 H 0.717017431485 -3.189818952410 -1.319147218468 C 2.019028458516 -1.572130081698 -0.816567936486 H 2.809636468038 -1.966314163863 -1.442819714925 C 1.175264316607 -0.535646047120 -1.543952819163 H 1.050305360152 -0.921472858152 -2.559110530521 C 1.558639522542 0.927327197986 -1.637979327598 H 1.072641152361 1.348365027051 -2.516640435050 H 2.632071713086 1.052278869181 -1.763162137683 C 1.094987094240 1.734031793776 -0.411973846585 H 1.806202484403 1.636508476670 0.399490008551 O -0.104196152853 -0.566502917388 -0.902222720447 H -0.112264786691 -1.395028614024 0.989881773422 H -0.292530253514 0.631681267411 0.911013538201 O -2.800872657816 -0.324961349421 -0.623631350900 C -4.075163782718 -2.110503481235 0.345300820983 H -4.073191552764 -2.917587215470 1.077181046821 H -4.838253496566 -1.392339591492 0.642517495015 H -4.345351618727 -2.515240413981 -0.631623670814 C -4.031882179197 1.723499645441 -0.583378229359 H -4.921137320635 1.192713172507 -0.247662049946 H -4.060188822791 2.737688171529 -0.184921952545 H -4.050227974711 1.777768542909 -1.672756093918 O -1.545498665879 -3.528124627509 0.569248831849 H -2.262514406704 -4.109562934908 0.317300904403 Cl 1.111927695725 3.473785952600 -0.864555110157 H 1.263365255615 -3.266273236881 0.359446788509 Br 2.941380239779 -0.891458126732 0.779475764109 O -0.432356329631 2.658961989759 1.652846416820 C 0.182767939309 2.232312452118 2.872059171706 H 1.254986440786 2.082365255503 2.742830834183 H 0.004657177126 2.973691849169 3.648201107623 H -0.289864584416 1.295552072466 3.155427575038 H -0.071939228430 3.511092943608 1.387698309174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268997 1.310921 0.077942 2 6 0 -1.525581 1.714763 -0.597473 3 1 0 -1.401836 1.558645 -1.671676 4 1 0 -1.639667 2.791166 -0.470293 5 6 0 -2.785703 0.995544 -0.112518 6 1 0 -2.778708 0.968272 0.981480 7 6 0 -2.726445 -1.415023 0.276765 8 1 0 -2.457125 -1.057672 1.277439 9 6 0 -1.602772 -2.348293 -0.207038 10 1 0 -1.768453 -2.578927 -1.265380 11 6 0 -0.225553 -1.719874 -0.051525 12 6 0 0.958286 -2.595296 -0.435652 13 1 0 0.717017 -3.189819 -1.319147 14 6 0 2.019028 -1.572130 -0.816568 15 1 0 2.809636 -1.966314 -1.442820 16 6 0 1.175264 -0.535646 -1.543953 17 1 0 1.050305 -0.921473 -2.559111 18 6 0 1.558640 0.927327 -1.637979 19 1 0 1.072641 1.348365 -2.516640 20 1 0 2.632072 1.052279 -1.763162 21 6 0 1.094987 1.734032 -0.411974 22 1 0 1.806202 1.636508 0.399490 23 8 0 -0.104196 -0.566503 -0.902223 24 1 0 -0.112265 -1.395029 0.989882 25 1 0 -0.292530 0.631681 0.911014 26 8 0 -2.800873 -0.324961 -0.623631 27 6 0 -4.075164 -2.110503 0.345301 28 1 0 -4.073192 -2.917587 1.077181 29 1 0 -4.838253 -1.392340 0.642517 30 1 0 -4.345352 -2.515240 -0.631624 31 6 0 -4.031882 1.723500 -0.583378 32 1 0 -4.921137 1.192713 -0.247662 33 1 0 -4.060189 2.737688 -0.184922 34 1 0 -4.050228 1.777769 -1.672756 35 8 0 -1.545499 -3.528125 0.569249 36 1 0 -2.262514 -4.109563 0.317301 37 17 0 1.111928 3.473786 -0.864555 38 1 0 1.263365 -3.266273 0.359447 39 35 0 2.941380 -0.891458 0.779476 40 8 0 -0.432356 2.658962 1.652846 41 6 0 0.182768 2.232312 2.872059 42 1 0 1.254986 2.082365 2.742831 43 1 0 0.004657 2.973692 3.648201 44 1 0 -0.289865 1.295552 3.155428 45 1 0 -0.071939 3.511093 1.387698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482659 0.000000 3 H 2.099013 1.092519 0.000000 4 H 2.090556 1.089878 1.737526 0.000000 5 C 2.543531 1.529825 2.159432 2.160014 0.000000 6 H 2.689319 2.149573 3.046892 2.593839 1.094360 7 C 3.675508 3.464380 3.793905 4.408085 2.442517 8 H 3.440485 3.474114 4.081180 4.305388 2.501128 9 C 3.905128 4.082502 4.177284 5.146330 3.548169 10 H 4.379932 4.352110 4.173606 5.430162 3.891110 11 C 3.033871 3.712797 3.841512 4.746006 3.732504 12 C 4.126565 4.977187 4.934892 5.980346 5.197693 13 H 4.814638 5.441046 5.211691 6.484343 5.589478 14 C 3.787769 4.839000 4.715429 5.704763 5.493094 15 H 4.746680 5.749700 5.496745 6.586026 6.469168 16 C 2.850657 3.640704 3.323223 4.488236 4.481385 17 H 3.698403 4.175279 3.598822 5.038135 4.937178 18 C 2.536096 3.348899 3.027228 3.881566 4.604889 19 H 2.921173 3.250878 2.623208 3.691318 4.559727 20 H 3.445687 4.368500 4.066594 4.789885 5.663932 21 C 1.509799 2.627195 2.802095 2.932451 3.961666 22 H 2.125053 3.478626 3.819333 3.736813 4.664610 23 O 2.124289 2.705066 2.606181 3.717281 3.202203 24 H 2.859784 3.766691 4.179841 4.689275 3.751986 25 H 1.075141 2.229127 2.959748 2.895887 2.719545 26 O 3.094950 2.405728 2.569761 3.328988 1.416051 27 C 5.124894 4.692745 4.967648 5.533824 3.394089 28 H 5.775003 5.545580 5.893132 6.395826 4.287844 29 H 5.338958 4.708021 5.086528 5.382474 3.238060 30 H 5.635572 5.083818 5.132498 5.958583 3.876543 31 C 3.842769 2.506356 2.851090 2.622097 1.518088 32 H 4.665019 3.453217 3.814080 3.656865 2.148771 33 H 4.059298 2.764202 3.266102 2.437872 2.159774 34 H 4.192923 2.744822 2.657442 2.878141 2.155282 35 O 5.028638 5.371174 5.560360 6.404916 4.739883 36 H 5.780403 5.941604 6.068391 6.973400 5.149814 37 Cl 2.733722 3.181500 3.261628 2.862287 4.679612 38 H 4.835089 5.788319 5.874401 6.768208 5.897524 39 Br 3.955900 5.351833 5.556498 6.009130 6.095565 40 O 2.079477 2.674058 3.633599 2.445976 3.379602 41 C 2.976599 3.901790 4.859046 3.847714 4.387382 42 H 3.165325 4.361687 5.178886 4.382417 5.065705 43 H 3.947967 4.685325 5.681696 4.438368 5.083521 44 H 3.077595 3.973285 4.960507 4.147852 4.122946 45 H 2.568083 3.046437 3.865288 2.535389 3.992887 6 7 8 9 10 6 H 0.000000 7 C 2.485850 0.000000 8 H 2.072549 1.096167 0.000000 9 C 3.714163 1.538733 2.144596 0.000000 10 H 4.318752 2.156533 3.042107 1.095778 0.000000 11 C 3.848614 2.540703 2.680405 1.521785 2.142885 12 C 5.354662 3.934187 4.118738 2.583079 2.850232 13 H 5.899381 4.189781 4.622066 2.706728 2.560008 14 C 5.718819 4.872328 4.968449 3.753851 3.944628 15 H 6.761554 5.823151 5.997017 4.598088 4.622303 16 C 4.926812 4.394503 4.628932 3.576383 3.594172 17 H 5.546914 4.748645 5.199974 3.821895 3.516574 18 C 5.067131 5.245455 5.344741 4.771981 4.847906 19 H 5.216723 5.465573 5.713432 5.114429 5.006106 20 H 6.067672 6.242002 6.292621 5.649718 5.726959 21 C 4.187315 4.999425 4.823404 4.897477 5.246828 22 H 4.669759 5.465510 5.119118 5.278980 5.772335 23 O 3.613431 2.997697 3.244757 2.429771 2.636567 24 H 3.563029 2.709774 2.386392 2.136105 3.038220 25 H 2.509848 3.242717 2.770136 3.441950 4.150066 26 O 2.061389 1.415799 2.066179 2.388067 2.560878 27 C 3.400644 1.519023 2.143685 2.544473 2.852127 28 H 4.096920 2.170735 2.472055 2.841881 3.303650 29 H 3.151049 2.143368 2.486946 3.479070 3.804174 30 H 4.146244 2.157894 3.055229 2.780267 2.654451 31 C 2.142334 3.506328 3.698299 4.756228 4.909085 32 H 2.480155 3.448476 3.668995 4.853032 5.020004 33 H 2.476594 4.386005 4.371850 5.648592 5.889469 34 H 3.052379 3.968243 4.391054 5.016249 4.934901 35 O 4.680633 2.438315 2.726854 1.413473 2.077630 36 H 5.147038 2.734487 3.205273 1.952502 2.256507 37 Cl 4.982217 6.319507 6.153080 6.457440 6.715102 38 H 5.886990 4.399153 4.422972 3.062407 3.507767 39 Br 6.018206 5.714112 5.423970 4.872874 5.404768 40 O 2.968927 4.873787 4.248999 5.468240 6.143019 41 C 3.733956 5.338739 4.509529 5.800943 6.638802 42 H 4.540292 5.845084 5.078088 6.041461 6.850883 43 H 4.345139 6.171412 5.285147 6.765370 7.623568 44 H 3.320768 4.644442 3.709653 5.129085 6.061465 45 H 3.735980 5.705015 5.155083 6.262511 6.856044 11 12 13 14 15 11 C 0.000000 12 C 1.521641 0.000000 13 H 2.157786 1.091894 0.000000 14 C 2.375976 1.522215 2.136524 0.000000 15 H 3.347956 2.199432 2.427203 1.082882 0.000000 16 C 2.364746 2.348951 2.702806 1.521619 2.174445 17 H 2.924593 2.705407 2.606527 2.097197 2.330889 18 C 3.564808 3.770264 4.214365 2.670948 3.158519 19 H 4.144417 4.460499 4.706971 3.509300 3.893243 20 H 4.333653 4.227132 4.675465 2.856464 3.040732 21 C 3.715268 4.331550 5.020969 3.456625 4.206569 22 H 3.949272 4.395975 5.237697 3.437943 4.169091 23 O 1.438290 2.337212 2.780289 2.350895 3.277520 24 H 1.096762 2.149155 3.039835 2.799471 3.844725 25 H 2.541807 3.713682 4.538355 3.631064 4.681191 26 O 2.984185 4.395570 4.589848 4.982379 5.902789 27 C 3.889674 5.116692 5.186551 6.227276 7.114678 28 H 4.184832 5.263868 5.363078 6.520099 7.391119 29 H 4.676108 6.017427 6.159553 7.013100 7.947849 30 H 4.235784 5.307861 5.153186 6.436536 7.221718 31 C 5.160217 6.601182 6.872707 6.894133 7.820469 32 H 5.529028 6.996569 7.221043 7.492257 8.436393 33 H 5.881504 7.327256 7.696980 7.478662 8.420478 34 H 5.430473 6.763086 6.894098 6.985038 7.818489 35 O 2.323228 2.854634 2.966390 4.295609 5.045282 36 H 3.161622 3.637788 3.521577 5.104491 5.780852 37 Cl 5.424387 6.086158 6.690758 5.127027 5.728114 38 H 2.185663 1.084189 1.766924 2.196397 2.707215 39 Br 3.377322 2.883099 3.825503 1.965045 2.472098 40 O 4.703388 5.822623 6.660484 5.478087 6.441028 41 C 4.932936 5.903235 6.873947 5.608173 6.568644 42 H 4.945447 5.663153 6.677200 5.158335 6.027306 43 H 5.980847 6.971434 7.948011 6.682541 7.628241 44 H 4.402440 5.439893 6.415153 5.415841 6.433549 45 H 5.427521 6.455537 7.269916 5.922001 6.805681 16 17 18 19 20 16 C 0.000000 17 H 1.093171 0.000000 18 C 1.515291 2.127193 0.000000 19 H 2.122770 2.270345 1.088812 0.000000 20 H 2.166067 2.651644 1.087906 1.757049 0.000000 21 C 2.537569 3.415245 1.539102 2.139827 2.157111 22 H 2.982165 3.983462 2.171522 3.020754 2.387561 23 O 1.431708 2.050404 2.353272 2.767311 3.293757 24 H 2.969274 3.764462 3.884702 4.607158 4.593468 25 H 3.089326 4.032029 3.164111 3.758476 3.985149 26 O 4.086691 4.351262 4.647846 4.624674 5.719459 27 C 5.797970 6.009978 6.700862 6.830401 7.709463 28 H 6.331688 6.592216 7.339822 7.589038 8.293850 29 H 6.455771 6.719171 7.176473 7.240885 8.220049 30 H 5.935347 5.947135 6.908049 6.916313 7.917829 31 C 5.756806 6.060365 5.744563 5.471233 6.800787 32 H 6.467898 6.743197 6.632565 6.410762 7.705026 33 H 6.322314 6.718882 6.079475 5.806296 7.079392 34 H 5.716139 5.838405 5.673082 5.209637 6.722175 35 O 4.563234 4.829023 5.861619 6.336996 6.623619 36 H 5.296741 5.423323 6.617749 6.995961 7.411472 37 Cl 4.067080 4.711010 2.698553 2.692275 2.997003 38 H 3.329717 3.749861 4.654372 5.440877 5.002871 39 Br 2.940083 3.837085 3.326265 4.401520 3.215399 40 O 4.796821 5.723494 4.218075 4.622478 4.862228 41 C 5.305451 6.340078 4.892490 5.532750 5.373718 42 H 5.023629 6.097173 4.540685 5.313572 4.823009 43 H 6.375283 7.402459 5.877599 6.464329 6.314902 44 H 5.252053 6.274329 5.150661 5.833658 5.726205 45 H 5.150358 6.040230 4.299925 4.607745 4.825491 21 22 23 24 25 21 C 0.000000 22 H 1.083426 0.000000 23 O 2.640236 3.193327 0.000000 24 H 3.635062 3.635835 2.065570 0.000000 25 H 2.211487 2.382438 2.181500 2.036239 0.000000 26 O 4.411573 5.110703 2.721768 3.313168 3.092262 27 C 6.487247 6.973773 4.439464 4.078230 4.706158 28 H 7.110922 7.467686 5.019817 4.244378 5.188287 29 H 6.788924 7.306283 5.047725 4.738738 4.983207 30 H 6.906652 7.492785 4.675276 4.669387 5.358004 31 C 5.129745 5.920881 4.557685 5.250121 4.172293 32 H 6.042663 6.772951 5.169740 5.599391 4.804299 33 H 5.256873 5.997390 5.204044 5.834862 4.453267 34 H 5.297615 6.213850 4.654084 5.715228 4.702092 35 O 5.968689 6.159233 3.607462 2.604072 4.357834 36 H 6.778809 7.041204 4.324217 3.527695 5.168436 37 Cl 1.797738 2.335683 4.219515 5.351910 3.633553 38 H 5.062261 4.932904 3.278840 2.406525 4.233094 39 Br 3.423729 2.797076 3.494172 3.102032 3.577070 40 O 2.729791 2.761785 4.127916 4.120294 2.163269 41 C 3.444605 3.017303 4.707539 4.097223 2.575583 42 H 3.178007 2.448239 4.706410 4.127284 2.802650 43 H 4.382990 3.948132 5.766384 5.115276 3.614627 44 H 3.851809 3.479215 4.468361 3.458375 2.340540 45 H 2.785405 2.831614 4.676705 4.922389 2.926927 26 27 28 29 30 26 O 0.000000 27 C 2.398084 0.000000 28 H 3.351607 1.089512 0.000000 29 H 2.625519 1.089221 1.760861 0.000000 30 H 2.680075 1.091419 1.776504 1.768416 0.000000 31 C 2.390230 3.945111 4.929386 3.444054 4.250589 32 H 2.634428 3.460999 4.400999 2.735286 3.771986 33 H 3.340384 4.877122 5.794412 4.283360 5.279595 34 H 2.661395 4.380849 5.441420 4.003881 4.427299 35 O 3.641316 2.908437 2.649525 3.925453 3.210484 36 H 3.936800 2.698652 2.297123 3.758125 2.789361 37 Cl 5.458803 7.717121 8.456090 7.832950 8.105837 38 H 5.112317 5.462224 5.395884 6.389171 5.744909 39 Br 5.938274 7.134877 7.307397 7.796944 7.597653 40 O 4.438020 6.142273 6.684682 6.070069 6.877696 41 C 5.259431 6.585935 6.917821 6.581764 7.437669 42 H 5.794677 7.192969 7.494224 7.322053 7.993041 43 H 6.082817 7.307745 7.612238 7.179843 8.207792 44 H 4.817936 5.816057 6.031850 5.850412 6.731335 45 H 5.119359 6.979595 7.578547 6.878713 7.658747 31 32 33 34 35 31 C 0.000000 32 H 1.088675 0.000000 33 H 1.090022 1.769779 0.000000 34 H 1.090883 1.769651 1.770648 0.000000 35 O 5.923699 5.860767 6.793589 6.281143 0.000000 36 H 6.161697 5.958321 7.097092 6.466600 0.956901 37 Cl 5.440712 6.479330 5.268257 5.493407 7.625251 38 H 7.336648 7.648478 8.042644 7.603057 2.828834 39 Br 7.571114 8.198656 7.944982 7.875328 5.208482 40 O 4.339629 5.090282 4.067525 4.992507 6.379131 41 C 5.473775 6.071513 5.253877 6.227376 6.439913 42 H 6.256471 6.919468 6.103464 6.909087 6.636624 43 H 5.980209 6.527870 5.592093 6.795948 7.359113 44 H 5.307024 5.748068 5.239565 6.138748 5.615407 45 H 4.770931 5.618186 4.356309 5.310139 7.238219 36 37 38 39 40 36 H 0.000000 37 Cl 8.383962 0.000000 38 H 3.625568 6.851971 0.000000 39 Br 6.135986 5.010498 2.938010 0.000000 40 O 7.137653 3.063668 6.297362 4.974973 0.000000 41 C 7.261238 4.045600 6.141283 4.663345 1.430695 42 H 7.523030 3.869076 5.855640 3.942374 2.089894 43 H 8.149077 4.673447 7.165013 5.638556 2.066755 44 H 6.415729 4.782257 5.571381 4.568271 2.033947 45 H 8.001173 2.544716 6.983769 5.369589 0.962461 41 42 43 44 45 41 C 0.000000 42 H 1.090338 0.000000 43 H 1.088009 1.782549 0.000000 44 H 1.086830 1.782099 1.773618 0.000000 45 H 1.975723 2.374527 2.324767 2.842706 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014401 1.311109 0.077905 2 6 0 -1.208883 1.931576 -0.543793 3 1 0 -1.155373 1.770329 -1.623022 4 1 0 -1.132581 3.009982 -0.405756 5 6 0 -2.553477 1.431335 -0.012577 6 1 0 -2.508792 1.389371 1.080065 7 6 0 -2.891401 -0.958866 0.359757 8 1 0 -2.526424 -0.665340 1.350825 9 6 0 -1.963110 -2.063624 -0.174551 10 1 0 -2.206659 -2.249210 -1.226678 11 6 0 -0.493868 -1.680927 -0.071101 12 6 0 0.507401 -2.740198 -0.507905 13 1 0 0.134115 -3.273679 -1.384425 14 6 0 1.711598 -1.907844 -0.925319 15 1 0 2.398434 -2.422908 -1.585318 16 6 0 1.029511 -0.733661 -1.611889 17 1 0 0.801246 -1.079644 -2.623429 18 6 0 1.652983 0.643738 -1.712690 19 1 0 1.212241 1.152514 -2.568498 20 1 0 2.726314 0.585659 -1.880400 21 6 0 1.381727 1.501968 -0.464213 22 1 0 2.096811 1.274459 0.317264 23 8 0 -0.210568 -0.554350 -0.919183 24 1 0 -0.286482 -1.393376 0.966778 25 1 0 -0.121160 0.635267 0.907223 26 8 0 -2.813595 0.139301 -0.530446 27 6 0 -4.335331 -1.415340 0.478622 28 1 0 -4.442722 -2.220206 1.205048 29 1 0 -4.952553 -0.581559 0.810661 30 1 0 -4.708327 -1.755711 -0.488961 31 6 0 -3.674466 2.366785 -0.428399 32 1 0 -4.627551 1.990953 -0.060168 33 1 0 -3.513799 3.365835 -0.023144 34 1 0 -3.725540 2.437223 -1.515807 35 8 0 -2.077940 -3.245744 0.591810 36 1 0 -2.892891 -3.693347 0.365609 37 17 0 1.677740 3.219038 -0.906831 38 1 0 0.724119 -3.463373 0.270244 39 35 0 2.797807 -1.414510 0.636146 40 8 0 0.115921 2.647157 1.666054 41 6 0 0.696053 2.106536 2.856879 42 1 0 1.721120 1.777853 2.683553 43 1 0 0.677327 2.857494 3.643946 44 1 0 0.081848 1.260414 3.153577 45 1 0 0.605906 3.428769 1.391595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781059 0.2288527 0.1553847 Basis read from chk: "chk.chk" (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2532.4845165859 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 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 on. Nuclear repulsion after empirical dispersion term = 2532.4377341536 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ 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= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 8.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 2772 1332. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2772 1332. Error on total polarization charges = 0.01601 SCF Done: E(RwB97XD) = -3883.72703748 A.U. after 2 cycles NFock= 2 Conv=0.36D-09 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1205 NBasis= 1211 NAE= 96 NBE= 96 NFC= 0 NFV= 0 NROrb= 1205 NOA= 96 NOB= 96 NVA= 1109 NVB= 1109 **** Warning!!: The largest alpha MO coefficient is 0.10817274D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 46 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.06D-13 1.00D-09 XBig12= 9.03D+01 1.64D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 7.24D+00 2.20D-01. 135 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 2.21D-01 5.10D-02. 135 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 3.54D-03 7.53D-03. 135 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 4.85D-05 7.15D-04. 135 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 4.36D-07 5.67D-05. 135 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 3.38D-09 3.01D-06. 60 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 2.28D-11 2.82D-07. 3 vectors produced by pass 8 Test12= 1.06D-13 1.00D-09 XBig12= 1.41D-13 2.37D-08. 3 vectors produced by pass 9 Test12= 1.06D-13 1.00D-09 XBig12= 8.67D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1011 with 138 vectors. Isotropic polarizability for W= 0.000000 286.98 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.14161-101.71983 -62.68868 -56.47994 -56.47653 Alpha occ. eigenvalues -- -56.47648 -19.31773 -19.31638 -19.27217 -19.26455 Alpha occ. eigenvalues -- -10.43577 -10.39688 -10.38071 -10.37059 -10.36865 Alpha occ. eigenvalues -- -10.35804 -10.35460 -10.35053 -10.34980 -10.32953 Alpha occ. eigenvalues -- -10.31972 -10.31405 -10.27977 -10.27887 -9.60538 Alpha occ. eigenvalues -- -8.82863 -7.35193 -7.34318 -7.34295 -6.64974 Alpha occ. eigenvalues -- -6.63893 -6.63881 -2.75361 -2.75054 -2.75043 Alpha occ. eigenvalues -- -2.74170 -2.74169 -1.20522 -1.18320 -1.15969 Alpha occ. eigenvalues -- -1.14906 -1.01710 -0.96003 -0.94410 -0.92525 Alpha occ. eigenvalues -- -0.90185 -0.87176 -0.85208 -0.84336 -0.81797 Alpha occ. eigenvalues -- -0.80832 -0.77495 -0.72721 -0.71792 -0.71687 Alpha occ. eigenvalues -- -0.70112 -0.68795 -0.66162 -0.64377 -0.63445 Alpha occ. eigenvalues -- -0.62218 -0.61777 -0.60625 -0.58857 -0.57777 Alpha occ. eigenvalues -- -0.56934 -0.56319 -0.55724 -0.54763 -0.53562 Alpha occ. eigenvalues -- -0.52834 -0.52578 -0.52006 -0.51172 -0.50565 Alpha occ. eigenvalues -- -0.49886 -0.49264 -0.48887 -0.47519 -0.47288 Alpha occ. eigenvalues -- -0.46883 -0.46704 -0.46078 -0.45957 -0.44462 Alpha occ. eigenvalues -- -0.44110 -0.43645 -0.42500 -0.41988 -0.41465 Alpha occ. eigenvalues -- -0.41288 -0.39380 -0.38881 -0.38155 -0.37568 Alpha occ. eigenvalues -- -0.34682 Alpha virt. eigenvalues -- -0.02567 0.03512 0.04857 0.05059 0.05506 Alpha virt. eigenvalues -- 0.05781 0.06569 0.07068 0.07447 0.07647 Alpha virt. eigenvalues -- 0.07943 0.08621 0.09525 0.09637 0.10047 Alpha virt. eigenvalues -- 0.10393 0.10794 0.10962 0.11340 0.11464 Alpha virt. eigenvalues -- 0.12307 0.12818 0.12859 0.13205 0.13629 Alpha virt. eigenvalues -- 0.13840 0.14136 0.14669 0.14931 0.15046 Alpha virt. eigenvalues -- 0.15481 0.15737 0.16168 0.16499 0.16773 Alpha virt. eigenvalues -- 0.17237 0.17629 0.17996 0.18477 0.18638 Alpha virt. eigenvalues -- 0.18909 0.19184 0.19422 0.19758 0.20218 Alpha virt. eigenvalues -- 0.20623 0.20868 0.21161 0.21585 0.21737 Alpha virt. eigenvalues -- 0.22495 0.22653 0.22773 0.23139 0.23388 Alpha virt. eigenvalues -- 0.23657 0.23923 0.24174 0.24286 0.24641 Alpha virt. eigenvalues -- 0.25099 0.25282 0.25439 0.25758 0.25931 Alpha virt. eigenvalues -- 0.26297 0.26618 0.26813 0.27115 0.27341 Alpha virt. eigenvalues -- 0.27489 0.27614 0.28144 0.28381 0.28526 Alpha virt. eigenvalues -- 0.28714 0.29080 0.29100 0.29655 0.29791 Alpha virt. eigenvalues -- 0.29953 0.29990 0.30374 0.30453 0.30759 Alpha virt. eigenvalues -- 0.30970 0.31222 0.31659 0.31751 0.32158 Alpha virt. eigenvalues -- 0.32330 0.32735 0.32885 0.33080 0.33357 Alpha virt. eigenvalues -- 0.33429 0.33607 0.34163 0.34365 0.34670 Alpha virt. eigenvalues -- 0.34835 0.35213 0.35259 0.35397 0.35765 Alpha virt. eigenvalues -- 0.36254 0.36320 0.36712 0.36794 0.36947 Alpha virt. eigenvalues -- 0.37422 0.37639 0.37862 0.38075 0.38319 Alpha virt. eigenvalues -- 0.38602 0.38922 0.39001 0.39389 0.39498 Alpha virt. eigenvalues -- 0.39612 0.39910 0.40042 0.40274 0.40527 Alpha virt. eigenvalues -- 0.40711 0.41032 0.41453 0.41642 0.41971 Alpha virt. eigenvalues -- 0.42241 0.42676 0.42946 0.43062 0.43154 Alpha virt. eigenvalues -- 0.43742 0.43892 0.44302 0.44427 0.44694 Alpha virt. eigenvalues -- 0.44951 0.45239 0.45677 0.46015 0.46147 Alpha virt. eigenvalues -- 0.46528 0.46751 0.46914 0.47295 0.47593 Alpha virt. eigenvalues -- 0.47637 0.47906 0.48486 0.48750 0.49055 Alpha virt. eigenvalues -- 0.49279 0.49458 0.49512 0.50047 0.50351 Alpha virt. eigenvalues -- 0.50542 0.50783 0.50822 0.50999 0.51534 Alpha virt. eigenvalues -- 0.51618 0.52081 0.52510 0.52826 0.53130 Alpha virt. eigenvalues -- 0.53272 0.53531 0.53746 0.53971 0.54221 Alpha virt. eigenvalues -- 0.54645 0.55069 0.55099 0.55227 0.55821 Alpha virt. eigenvalues -- 0.56033 0.56292 0.56400 0.56679 0.57062 Alpha virt. eigenvalues -- 0.57396 0.57719 0.58043 0.58420 0.58519 Alpha virt. eigenvalues -- 0.58743 0.59284 0.59557 0.60153 0.60362 Alpha virt. eigenvalues -- 0.60875 0.61011 0.61419 0.61587 0.61782 Alpha virt. eigenvalues -- 0.62055 0.62300 0.62590 0.62897 0.63505 Alpha virt. eigenvalues -- 0.63726 0.63784 0.64037 0.64122 0.64800 Alpha virt. eigenvalues -- 0.65077 0.65419 0.65434 0.66199 0.66219 Alpha virt. eigenvalues -- 0.66663 0.66692 0.66905 0.67074 0.67747 Alpha virt. eigenvalues -- 0.68135 0.68295 0.68393 0.68726 0.68817 Alpha virt. eigenvalues -- 0.69143 0.69400 0.69786 0.70015 0.70052 Alpha virt. eigenvalues -- 0.70479 0.70628 0.71272 0.71544 0.71623 Alpha virt. eigenvalues -- 0.71916 0.72174 0.72244 0.72822 0.73326 Alpha virt. eigenvalues -- 0.73405 0.73640 0.74142 0.74354 0.74548 Alpha virt. eigenvalues -- 0.74868 0.75204 0.75409 0.75630 0.75921 Alpha virt. eigenvalues -- 0.76397 0.76756 0.76860 0.76973 0.77159 Alpha virt. eigenvalues -- 0.77377 0.77944 0.78312 0.78782 0.78877 Alpha virt. eigenvalues -- 0.79284 0.79604 0.79803 0.80128 0.80322 Alpha virt. eigenvalues -- 0.80432 0.80739 0.80947 0.81134 0.81455 Alpha virt. eigenvalues -- 0.81563 0.81890 0.82492 0.82748 0.83012 Alpha virt. eigenvalues -- 0.83373 0.84014 0.84414 0.84543 0.84808 Alpha virt. eigenvalues -- 0.85337 0.85614 0.85780 0.86025 0.86288 Alpha virt. eigenvalues -- 0.86809 0.87016 0.87416 0.87778 0.87904 Alpha virt. eigenvalues -- 0.87980 0.88155 0.88732 0.89217 0.89545 Alpha virt. eigenvalues -- 0.89885 0.90380 0.90468 0.90826 0.91007 Alpha virt. eigenvalues -- 0.91304 0.92088 0.92241 0.92737 0.93132 Alpha virt. eigenvalues -- 0.93620 0.93907 0.94223 0.94704 0.95240 Alpha virt. eigenvalues -- 0.95598 0.95827 0.96146 0.96318 0.97578 Alpha virt. eigenvalues -- 0.97855 0.98226 0.98727 0.99207 0.99574 Alpha virt. eigenvalues -- 0.99665 1.00272 1.00804 1.00952 1.01627 Alpha virt. eigenvalues -- 1.02416 1.02849 1.03339 1.04051 1.04208 Alpha virt. eigenvalues -- 1.04811 1.04999 1.05444 1.05805 1.06231 Alpha virt. eigenvalues -- 1.06953 1.07252 1.07471 1.07960 1.09268 Alpha virt. eigenvalues -- 1.09668 1.09929 1.10269 1.11125 1.11613 Alpha virt. eigenvalues -- 1.12179 1.13851 1.14050 1.14247 1.14848 Alpha virt. eigenvalues -- 1.15375 1.15941 1.16261 1.16524 1.17167 Alpha virt. eigenvalues -- 1.17771 1.18274 1.18982 1.19285 1.19983 Alpha virt. eigenvalues -- 1.20675 1.21711 1.21858 1.22541 1.22930 Alpha virt. eigenvalues -- 1.23796 1.24390 1.24763 1.25269 1.25885 Alpha virt. eigenvalues -- 1.26141 1.26805 1.27166 1.27265 1.28346 Alpha virt. eigenvalues -- 1.29207 1.29587 1.30237 1.30391 1.30610 Alpha virt. eigenvalues -- 1.31635 1.32119 1.32614 1.33186 1.33444 Alpha virt. eigenvalues -- 1.33869 1.34824 1.34973 1.35438 1.36031 Alpha virt. eigenvalues -- 1.36611 1.36782 1.37293 1.37542 1.37956 Alpha virt. eigenvalues -- 1.38042 1.38865 1.39052 1.39669 1.40587 Alpha virt. eigenvalues -- 1.41171 1.41285 1.41592 1.42033 1.43006 Alpha virt. eigenvalues -- 1.43431 1.43965 1.44485 1.44628 1.45447 Alpha virt. eigenvalues -- 1.45669 1.45792 1.46207 1.46564 1.46798 Alpha virt. eigenvalues -- 1.46976 1.47583 1.48023 1.48998 1.49301 Alpha virt. eigenvalues -- 1.50022 1.50375 1.50575 1.50949 1.51560 Alpha virt. eigenvalues -- 1.51804 1.52603 1.52882 1.53292 1.53862 Alpha virt. eigenvalues -- 1.54152 1.54539 1.54911 1.55572 1.56559 Alpha virt. eigenvalues -- 1.56842 1.57253 1.57715 1.58388 1.58514 Alpha virt. eigenvalues -- 1.59179 1.59352 1.59631 1.60338 1.60550 Alpha virt. eigenvalues -- 1.61169 1.61644 1.61924 1.62773 1.62921 Alpha virt. eigenvalues -- 1.63994 1.64125 1.64677 1.65183 1.65645 Alpha virt. eigenvalues -- 1.65938 1.66994 1.67629 1.67904 1.68009 Alpha virt. eigenvalues -- 1.68626 1.69143 1.69447 1.70202 1.70480 Alpha virt. eigenvalues -- 1.70938 1.71746 1.72197 1.72537 1.73346 Alpha virt. eigenvalues -- 1.73903 1.74483 1.75119 1.75539 1.76029 Alpha virt. eigenvalues -- 1.76474 1.76670 1.77104 1.77588 1.78486 Alpha virt. eigenvalues -- 1.78682 1.78785 1.79300 1.79684 1.80086 Alpha virt. eigenvalues -- 1.80566 1.80788 1.81056 1.82262 1.82915 Alpha virt. eigenvalues -- 1.83299 1.83483 1.83788 1.84260 1.85268 Alpha virt. eigenvalues -- 1.86133 1.86634 1.87236 1.87715 1.88182 Alpha virt. eigenvalues -- 1.88752 1.89119 1.89641 1.89910 1.91168 Alpha virt. eigenvalues -- 1.91757 1.92133 1.93438 1.94028 1.94123 Alpha virt. eigenvalues -- 1.95188 1.96049 1.96479 1.97152 1.98002 Alpha virt. eigenvalues -- 1.98907 1.99959 2.00153 2.00667 2.01882 Alpha virt. eigenvalues -- 2.02033 2.02821 2.03307 2.03753 2.05183 Alpha virt. eigenvalues -- 2.05667 2.06575 2.07623 2.08721 2.08990 Alpha virt. eigenvalues -- 2.10154 2.11148 2.11383 2.12771 2.13392 Alpha virt. eigenvalues -- 2.14004 2.14568 2.14732 2.15600 2.16231 Alpha virt. eigenvalues -- 2.17057 2.17600 2.18353 2.20095 2.20101 Alpha virt. eigenvalues -- 2.20713 2.21623 2.22758 2.23124 2.24513 Alpha virt. eigenvalues -- 2.25873 2.26304 2.26915 2.27724 2.28372 Alpha virt. eigenvalues -- 2.28745 2.30003 2.30785 2.31003 2.32498 Alpha virt. eigenvalues -- 2.33209 2.33699 2.34224 2.35264 2.35765 Alpha virt. eigenvalues -- 2.37305 2.37556 2.39135 2.39537 2.39872 Alpha virt. eigenvalues -- 2.41051 2.41276 2.41491 2.43308 2.44199 Alpha virt. eigenvalues -- 2.44849 2.45758 2.46271 2.49046 2.49859 Alpha virt. eigenvalues -- 2.50685 2.51712 2.51921 2.53881 2.54549 Alpha virt. eigenvalues -- 2.55086 2.58125 2.59165 2.59413 2.60357 Alpha virt. eigenvalues -- 2.60989 2.62569 2.63097 2.63963 2.65826 Alpha virt. eigenvalues -- 2.66989 2.67715 2.69579 2.70362 2.71045 Alpha virt. eigenvalues -- 2.71119 2.72214 2.72843 2.73384 2.74918 Alpha virt. eigenvalues -- 2.77151 2.78155 2.78489 2.79257 2.79605 Alpha virt. eigenvalues -- 2.80762 2.81988 2.82849 2.83260 2.84074 Alpha virt. eigenvalues -- 2.85826 2.87215 2.87804 2.88379 2.90066 Alpha virt. eigenvalues -- 2.90786 2.91163 2.91952 2.93075 2.93584 Alpha virt. eigenvalues -- 2.94040 2.94417 2.95909 2.96103 2.96797 Alpha virt. eigenvalues -- 2.97795 2.97953 2.98299 2.99100 2.99568 Alpha virt. eigenvalues -- 3.00097 3.01326 3.01658 3.02324 3.02671 Alpha virt. eigenvalues -- 3.03560 3.04568 3.05228 3.05950 3.06612 Alpha virt. eigenvalues -- 3.07996 3.08370 3.08806 3.09736 3.10689 Alpha virt. eigenvalues -- 3.11373 3.12199 3.12501 3.12890 3.13529 Alpha virt. eigenvalues -- 3.15104 3.15373 3.15910 3.17039 3.17212 Alpha virt. eigenvalues -- 3.18098 3.18863 3.19488 3.19881 3.20342 Alpha virt. eigenvalues -- 3.21725 3.22884 3.23106 3.23926 3.24324 Alpha virt. eigenvalues -- 3.24669 3.24966 3.25566 3.26342 3.26721 Alpha virt. eigenvalues -- 3.27738 3.28829 3.29207 3.30188 3.30533 Alpha virt. eigenvalues -- 3.31033 3.31230 3.32414 3.32690 3.33567 Alpha virt. eigenvalues -- 3.34059 3.34413 3.35162 3.35840 3.36410 Alpha virt. eigenvalues -- 3.36904 3.37678 3.38289 3.38647 3.39014 Alpha virt. eigenvalues -- 3.40339 3.40665 3.40797 3.41532 3.42310 Alpha virt. eigenvalues -- 3.43046 3.43404 3.44754 3.45058 3.45663 Alpha virt. eigenvalues -- 3.45731 3.46628 3.47126 3.47666 3.48549 Alpha virt. eigenvalues -- 3.49134 3.49248 3.50672 3.50985 3.51522 Alpha virt. eigenvalues -- 3.51936 3.52940 3.53325 3.53940 3.54405 Alpha virt. eigenvalues -- 3.54470 3.55288 3.56003 3.56670 3.57322 Alpha virt. eigenvalues -- 3.58349 3.58942 3.59047 3.59496 3.59994 Alpha virt. eigenvalues -- 3.60289 3.61094 3.62046 3.62372 3.62974 Alpha virt. eigenvalues -- 3.63433 3.64175 3.64336 3.64806 3.65710 Alpha virt. eigenvalues -- 3.66723 3.67253 3.67532 3.67898 3.68222 Alpha virt. eigenvalues -- 3.68607 3.69363 3.70515 3.70803 3.71193 Alpha virt. eigenvalues -- 3.72251 3.73220 3.73565 3.74133 3.74448 Alpha virt. eigenvalues -- 3.75112 3.75703 3.75900 3.76382 3.77230 Alpha virt. eigenvalues -- 3.77994 3.78436 3.79216 3.79731 3.79920 Alpha virt. eigenvalues -- 3.80492 3.80944 3.82856 3.83018 3.83243 Alpha virt. eigenvalues -- 3.83315 3.83784 3.84356 3.85518 3.85857 Alpha virt. eigenvalues -- 3.86756 3.87234 3.88031 3.88679 3.90067 Alpha virt. eigenvalues -- 3.90417 3.90984 3.91944 3.92768 3.93223 Alpha virt. eigenvalues -- 3.93423 3.94099 3.94765 3.94962 3.96068 Alpha virt. eigenvalues -- 3.96304 3.97080 3.99306 3.99869 4.00907 Alpha virt. eigenvalues -- 4.01306 4.02619 4.03204 4.03595 4.04542 Alpha virt. eigenvalues -- 4.05296 4.06340 4.07247 4.08446 4.08797 Alpha virt. eigenvalues -- 4.08851 4.09824 4.10377 4.11340 4.12080 Alpha virt. eigenvalues -- 4.12735 4.13170 4.14468 4.14983 4.15626 Alpha virt. eigenvalues -- 4.15986 4.16653 4.16808 4.17740 4.18720 Alpha virt. eigenvalues -- 4.19153 4.19941 4.20185 4.21283 4.21427 Alpha virt. eigenvalues -- 4.22326 4.22751 4.23028 4.23821 4.24163 Alpha virt. eigenvalues -- 4.24543 4.25209 4.25853 4.26416 4.26921 Alpha virt. eigenvalues -- 4.27185 4.28217 4.28525 4.29324 4.29812 Alpha virt. eigenvalues -- 4.30151 4.31023 4.32305 4.32862 4.33320 Alpha virt. eigenvalues -- 4.33675 4.34165 4.34657 4.35259 4.36507 Alpha virt. eigenvalues -- 4.37158 4.37785 4.38480 4.38718 4.38956 Alpha virt. eigenvalues -- 4.39233 4.39949 4.40871 4.41082 4.41607 Alpha virt. eigenvalues -- 4.42550 4.43568 4.43826 4.44153 4.44602 Alpha virt. eigenvalues -- 4.45062 4.45606 4.47311 4.47910 4.48220 Alpha virt. eigenvalues -- 4.49339 4.49644 4.49904 4.51362 4.51733 Alpha virt. eigenvalues -- 4.52227 4.52645 4.53373 4.54673 4.55319 Alpha virt. eigenvalues -- 4.55680 4.57266 4.57359 4.58272 4.59122 Alpha virt. eigenvalues -- 4.59787 4.60393 4.62169 4.62219 4.62938 Alpha virt. eigenvalues -- 4.63678 4.63913 4.65411 4.65720 4.67399 Alpha virt. eigenvalues -- 4.67534 4.68761 4.68903 4.69788 4.70583 Alpha virt. eigenvalues -- 4.71335 4.71541 4.73115 4.73592 4.74694 Alpha virt. eigenvalues -- 4.75421 4.76660 4.77409 4.78568 4.78748 Alpha virt. eigenvalues -- 4.79946 4.80237 4.80901 4.81092 4.82814 Alpha virt. eigenvalues -- 4.83736 4.84114 4.84875 4.86510 4.87651 Alpha virt. eigenvalues -- 4.88451 4.89098 4.89465 4.90367 4.90686 Alpha virt. eigenvalues -- 4.91374 4.92136 4.93303 4.93818 4.94467 Alpha virt. eigenvalues -- 4.94856 4.95517 4.97588 4.98366 4.98928 Alpha virt. eigenvalues -- 4.99911 5.00322 5.01207 5.01493 5.02967 Alpha virt. eigenvalues -- 5.03899 5.04278 5.05028 5.06642 5.06856 Alpha virt. eigenvalues -- 5.07622 5.08505 5.09705 5.10961 5.11798 Alpha virt. eigenvalues -- 5.12496 5.13125 5.13894 5.15203 5.16156 Alpha virt. eigenvalues -- 5.16736 5.18521 5.19158 5.19561 5.21066 Alpha virt. eigenvalues -- 5.21245 5.22719 5.23037 5.24581 5.24661 Alpha virt. eigenvalues -- 5.26586 5.27303 5.28028 5.29482 5.29951 Alpha virt. eigenvalues -- 5.31837 5.32276 5.33109 5.34210 5.35413 Alpha virt. eigenvalues -- 5.36299 5.36903 5.37392 5.37915 5.38276 Alpha virt. eigenvalues -- 5.39315 5.40631 5.41472 5.41976 5.44398 Alpha virt. eigenvalues -- 5.44998 5.46892 5.47571 5.48141 5.48258 Alpha virt. eigenvalues -- 5.49860 5.51356 5.52093 5.53132 5.53901 Alpha virt. eigenvalues -- 5.54220 5.55187 5.56611 5.57958 5.59061 Alpha virt. eigenvalues -- 5.60467 5.61189 5.62283 5.62421 5.63974 Alpha virt. eigenvalues -- 5.65519 5.66254 5.67618 5.68143 5.69637 Alpha virt. eigenvalues -- 5.69901 5.71562 5.72412 5.73571 5.74932 Alpha virt. eigenvalues -- 5.75228 5.76267 5.77217 5.78675 5.78726 Alpha virt. eigenvalues -- 5.79859 5.80977 5.81819 5.83686 5.84109 Alpha virt. eigenvalues -- 5.85301 5.86935 5.88356 5.90034 5.91012 Alpha virt. eigenvalues -- 5.91606 5.93314 5.93770 5.95293 5.95705 Alpha virt. eigenvalues -- 5.96921 5.98231 5.98902 5.99869 6.02190 Alpha virt. eigenvalues -- 6.05784 6.07371 6.10576 6.15060 6.16886 Alpha virt. eigenvalues -- 6.18231 6.23354 6.31237 6.31768 6.33237 Alpha virt. eigenvalues -- 6.34734 6.49444 6.54329 6.63281 6.65517 Alpha virt. eigenvalues -- 6.69919 6.74165 6.84555 6.87190 6.87687 Alpha virt. eigenvalues -- 6.93426 6.98575 7.01703 7.04912 7.11449 Alpha virt. eigenvalues -- 7.12703 7.19593 7.24747 7.32238 7.39526 Alpha virt. eigenvalues -- 7.41510 7.46008 7.48372 7.57798 7.59107 Alpha virt. eigenvalues -- 7.71196 7.73292 7.80407 7.83807 7.87216 Alpha virt. eigenvalues -- 7.90060 8.25693 8.32734 8.35953 8.44609 Alpha virt. eigenvalues -- 8.50460 8.51454 11.20740 11.25902 11.66222 Alpha virt. eigenvalues -- 23.32497 23.36301 23.52315 23.53762 23.60066 Alpha virt. eigenvalues -- 23.62891 23.65573 23.75863 23.86206 23.87228 Alpha virt. eigenvalues -- 23.90547 23.94598 24.01002 24.03766 27.14032 Alpha virt. eigenvalues -- 44.68322 44.76722 45.06933 45.09744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.151421 -0.215610 -0.122729 -0.037540 -0.205373 0.026530 2 C -0.215610 6.450113 0.193126 0.255891 -0.048334 0.004960 3 H -0.122729 0.193126 0.979912 -0.097291 -0.301850 -0.005216 4 H -0.037540 0.255891 -0.097291 0.744902 -0.167776 0.031226 5 C -0.205373 -0.048334 -0.301850 -0.167776 7.023786 0.055351 6 H 0.026530 0.004960 -0.005216 0.031226 0.055351 0.767684 7 C -0.034019 -0.033350 -0.012294 0.005489 0.052455 0.030649 8 H 0.002419 -0.027445 -0.004223 -0.004362 0.139214 -0.064073 9 C 0.017942 0.024022 0.011727 0.003617 -0.134054 0.032494 10 H 0.013688 -0.000876 0.000914 0.000261 -0.004965 0.002203 11 C -0.126041 -0.003269 0.011418 -0.002206 0.002731 -0.001684 12 C 0.038704 0.001820 -0.001299 0.000163 0.002895 -0.001020 13 H 0.011938 -0.000981 -0.000128 0.000028 0.000952 0.000025 14 C -0.014585 -0.003799 -0.000606 -0.000653 -0.001226 0.000170 15 H -0.004709 0.000762 0.000189 0.000000 -0.000281 0.000002 16 C 0.239053 -0.021570 -0.029496 -0.002622 0.014605 -0.004023 17 H -0.045717 0.041486 -0.000502 -0.000096 0.001306 -0.000394 18 C -0.421593 -0.022076 -0.004353 0.027157 -0.028394 0.002830 19 H 0.017957 0.005132 0.000545 -0.000418 -0.004621 0.000004 20 H -0.035910 -0.012977 -0.001079 0.001023 -0.000978 0.000001 21 C -0.329297 0.065291 -0.008593 -0.007584 0.008199 -0.005400 22 H -0.100795 -0.032381 -0.007128 -0.006601 0.010275 -0.001929 23 O -0.211911 -0.027981 0.053336 -0.010131 -0.144368 -0.022912 24 H -0.040679 -0.000810 0.003907 -0.002303 -0.002285 0.005983 25 H 0.161778 -0.224959 -0.029650 -0.017942 -0.127818 -0.017421 26 O -0.047977 0.039823 -0.001628 0.003377 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0.000851 -0.000724 0.001443 0.000429 26 O -0.092881 -0.021244 -0.002167 0.006520 -0.020108 0.008279 27 C -0.004534 0.005942 -0.000391 -0.000011 -0.061951 0.026824 28 H 0.001174 -0.000347 -0.000005 0.000151 0.032329 -0.020874 29 H -0.008904 -0.001199 -0.000113 -0.000402 0.003178 0.001307 30 H 0.000955 0.000645 -0.000047 0.000491 -0.006817 0.005654 31 C 6.882689 0.334830 0.397779 0.373739 0.001062 0.000024 32 H 0.334830 0.377180 0.015167 0.030548 -0.000191 0.000009 33 H 0.397779 0.015167 0.331635 0.013987 -0.000001 0.000000 34 H 0.373739 0.030548 0.013987 0.358190 0.000047 -0.000005 35 O 0.001062 -0.000191 -0.000001 0.000047 8.783952 0.052455 36 H 0.000024 0.000009 0.000000 -0.000005 0.052455 0.801554 37 Cl -0.000043 0.000257 -0.001270 0.000040 0.000017 -0.000004 38 H -0.000002 0.000001 0.000000 0.000000 0.019820 0.005403 39 Br 0.000138 -0.000011 0.000011 -0.000008 -0.000289 0.000061 40 O -0.011997 0.000834 0.003895 -0.000614 -0.000073 0.000000 41 C 0.001971 -0.000118 -0.000343 0.000061 -0.000012 0.000007 42 H -0.000004 -0.000005 -0.000010 0.000004 0.000026 -0.000001 43 H 0.000026 -0.000007 0.000011 0.000002 -0.000006 0.000000 44 H -0.000660 0.000044 0.000103 -0.000018 -0.000023 0.000004 45 H 0.002030 -0.000146 -0.000377 0.000085 0.000001 0.000000 37 38 39 40 41 42 1 C 0.119204 0.004400 -0.104132 -0.454149 0.015544 0.046786 2 C -0.032690 -0.000792 0.000657 0.012019 -0.023990 0.002532 3 H -0.020851 -0.000062 -0.000311 0.018047 -0.003093 0.000054 4 H -0.044074 0.000013 0.000154 0.004689 -0.000356 0.000669 5 C 0.022048 0.000338 -0.000526 -0.066625 0.018306 0.000536 6 H 0.000051 0.000067 -0.000491 0.007011 -0.007522 0.000006 7 C -0.000427 -0.010759 -0.000273 0.004417 -0.000794 -0.000194 8 H 0.000159 -0.001164 -0.000983 -0.004743 0.001714 0.000366 9 C 0.000963 -0.053299 -0.002742 -0.000471 -0.001416 0.000102 10 H 0.000145 -0.001773 0.002207 -0.000222 -0.000039 -0.000004 11 C 0.001084 0.004150 0.102921 -0.003498 -0.000736 0.000651 12 C 0.000278 0.328944 -0.196435 0.000031 -0.000260 -0.000272 13 H -0.000045 -0.015326 0.009259 -0.000090 -0.000020 -0.000001 14 C 0.004612 0.005582 0.051350 -0.001514 -0.000634 -0.000048 15 H 0.000507 0.005976 -0.132877 -0.000003 -0.000052 -0.000036 16 C -0.017199 -0.009570 -0.037396 -0.003689 -0.000403 0.000017 17 H -0.001561 -0.003498 0.022656 0.000138 0.000235 0.000004 18 C 0.022658 -0.004284 0.001004 0.024591 0.003331 -0.002505 19 H 0.026351 0.000146 -0.009704 -0.003413 -0.000442 0.000146 20 H -0.017042 0.000249 0.048925 0.003038 0.000451 -0.000366 21 C 0.027147 -0.001238 0.049601 0.100462 0.012563 -0.009895 22 H -0.054524 0.000057 -0.040548 0.009136 0.000433 -0.011213 23 O -0.014519 -0.003383 0.079979 0.021260 -0.001806 -0.001726 24 H 0.000166 0.004354 0.053064 0.013510 0.002522 -0.002236 25 H -0.013774 0.005683 0.024669 0.026169 0.010554 -0.008802 26 O 0.000045 0.002026 0.001094 -0.003778 0.000294 0.000406 27 C 0.000004 -0.000872 -0.000017 -0.000719 -0.000048 0.000000 28 H -0.000004 -0.000052 0.000026 -0.000010 -0.000004 0.000001 29 H -0.000005 -0.000042 -0.000022 0.000164 -0.000012 -0.000001 30 H -0.000002 0.000069 0.000019 0.000019 -0.000002 0.000000 31 C -0.000043 -0.000002 0.000138 -0.011997 0.001971 -0.000004 32 H 0.000257 0.000001 -0.000011 0.000834 -0.000118 -0.000005 33 H -0.001270 0.000000 0.000011 0.003895 -0.000343 -0.000010 34 H 0.000040 0.000000 -0.000008 -0.000614 0.000061 0.000004 35 O 0.000017 0.019820 -0.000289 -0.000073 -0.000012 0.000026 36 H -0.000004 0.005403 0.000061 0.000000 0.000007 -0.000001 37 Cl 17.398649 0.000001 0.000921 -0.012897 -0.006446 0.000252 38 H 0.000001 0.509030 -0.014430 -0.000122 0.000036 0.000026 39 Br 0.000921 -0.014430 35.461682 0.002367 0.002507 -0.002605 40 O -0.012897 -0.000122 0.002367 8.579033 0.040408 -0.040390 41 C -0.006446 0.000036 0.002507 0.040408 5.324443 0.338078 42 H 0.000252 0.000026 -0.002605 -0.040390 0.338078 0.414441 43 H 0.000488 0.000001 0.000278 -0.058152 0.395519 0.004744 44 H 0.003171 -0.000033 0.000147 0.040205 0.323206 0.024709 45 H -0.026434 0.000004 -0.000176 0.103404 -0.025594 0.017370 43 44 45 1 C -0.002308 -0.019983 0.056463 2 C 0.000751 0.009789 -0.027422 3 H -0.000003 0.000954 -0.005242 4 H 0.000206 -0.000837 0.007904 5 C -0.000203 -0.007033 0.012494 6 H -0.000426 0.003463 -0.002516 7 C 0.000031 0.000977 -0.000265 8 H 0.000108 -0.000074 0.000265 9 C -0.000026 -0.000069 -0.000041 10 H -0.000001 -0.000040 -0.000001 11 C 0.000006 -0.000091 -0.000320 12 C -0.000007 0.000253 -0.000046 13 H 0.000000 -0.000018 0.000000 14 C -0.000026 0.000114 -0.000214 15 H -0.000001 -0.000001 -0.000009 16 C 0.000097 0.000752 0.000893 17 H -0.000001 -0.000105 0.000133 18 C -0.000044 0.001882 -0.003361 19 H -0.000013 -0.000030 0.000060 20 H -0.000012 0.000179 -0.000634 21 C 0.001162 0.003865 -0.012367 22 H -0.000279 -0.002211 0.010564 23 O -0.000182 0.003905 -0.003301 24 H -0.000091 0.005019 -0.000955 25 H 0.000486 -0.005566 -0.000877 26 O 0.000040 -0.000208 0.000716 27 C 0.000007 -0.000045 0.000021 28 H 0.000000 0.000015 0.000000 29 H 0.000000 0.000014 -0.000006 30 H 0.000000 0.000001 0.000000 31 C 0.000026 -0.000660 0.002030 32 H -0.000007 0.000044 -0.000146 33 H 0.000011 0.000103 -0.000377 34 H 0.000002 -0.000018 0.000085 35 O -0.000006 -0.000023 0.000001 36 H 0.000000 0.000004 0.000000 37 Cl 0.000488 0.003171 -0.026434 38 H 0.000001 -0.000033 0.000004 39 Br 0.000278 0.000147 -0.000176 40 O -0.058152 0.040205 0.103404 41 C 0.395519 0.323206 -0.025594 42 H 0.004744 0.024709 0.017370 43 H 0.398781 -0.008302 0.015871 44 H -0.008302 0.456360 -0.021501 45 H 0.015871 -0.021501 0.710277 Mulliken charges: 1 1 C 0.630920 2 C -0.514627 3 H 0.403069 4 H 0.316719 5 C 0.567241 6 H 0.353038 7 C 0.686938 8 H 0.269729 9 C -0.119209 10 H 0.413054 11 C -0.057602 12 C -0.466564 13 H 0.369009 14 C 0.128399 15 H 0.402241 16 C -0.249969 17 H 0.215308 18 C -0.773842 19 H 0.422276 20 H 0.190502 21 C 0.312468 22 H 0.177146 23 O -0.552642 24 H 0.346774 25 H 0.077395 26 O -0.370616 27 C -1.626448 28 H 0.264570 29 H 0.300635 30 H 0.310802 31 C -1.411482 32 H 0.255120 33 H 0.282295 34 H 0.285390 35 O -0.541679 36 H 0.121321 37 Cl -0.365406 38 H 0.224324 39 Br -0.371722 40 O -0.347674 41 C -0.418039 42 H 0.228389 43 H 0.251478 44 H 0.187718 45 H 0.193254 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.708315 2 C 0.205162 5 C 0.920279 7 C 0.956668 9 C 0.293845 11 C 0.289171 12 C 0.126769 14 C 0.530640 16 C -0.034661 18 C -0.161064 21 C 0.489614 23 O -0.552642 26 O -0.370616 27 C -0.750441 31 C -0.588677 35 O -0.420359 37 Cl -0.365406 39 Br -0.371722 40 O -0.154420 41 C 0.249546 APT charges: 1 1 C 1.394486 2 C -0.227424 3 H 0.050494 4 H 0.064259 5 C 0.751007 6 H -0.057752 7 C 0.632884 8 H -0.070913 9 C 0.578218 10 H -0.071027 11 C 0.546676 12 C -0.054270 13 H 0.000243 14 C 0.397100 15 H -0.007038 16 C 0.471950 17 H -0.051942 18 C 0.058396 19 H 0.019426 20 H 0.044499 21 C 0.245599 22 H 0.027952 23 O -1.165303 24 H -0.043653 25 H 0.001377 26 O -1.051787 27 C -0.035204 28 H -0.000440 29 H -0.004155 30 H -0.007014 31 C -0.013712 32 H -0.007482 33 H -0.005011 34 H -0.003518 35 O -0.830384 36 H 0.342741 37 Cl -0.380795 38 H 0.046745 39 Br -0.372351 40 O -1.031603 41 C 0.449563 42 H -0.007907 43 H -0.000458 44 H 0.024814 45 H 0.352714 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.395863 2 C -0.112670 5 C 0.693255 7 C 0.561971 9 C 0.507191 11 C 0.503023 12 C -0.007282 14 C 0.390062 16 C 0.420008 18 C 0.122320 21 C 0.273551 23 O -1.165303 26 O -1.051787 27 C -0.046813 31 C -0.029722 35 O -0.487643 37 Cl -0.380795 39 Br -0.372351 40 O -0.678889 41 C 0.466012 Electronic spatial extent (au): = 7221.3571 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3769 Y= 2.5953 Z= 0.4113 Tot= 2.6545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.7713 YY= -111.6063 ZZ= -120.0300 XY= 6.0924 XZ= -4.6341 YZ= 16.7857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6354 YY= 6.5295 ZZ= -1.8942 XY= 6.0924 XZ= -4.6341 YZ= 16.7857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8170 YYY= -10.2136 ZZZ= 33.6384 XYY= -0.3411 XXY= -30.5703 XXZ= 11.8989 XZZ= 47.7370 YZZ= 9.9097 YYZ= 9.2447 XYZ= 16.2105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4019.4810 YYYY= -3123.9862 ZZZZ= -975.0125 XXXY= 43.5972 XXXZ= -12.4443 YYYX= 26.7417 YYYZ= 129.5776 ZZZX= 58.8932 ZZZY= 79.4776 XXYY= -1123.9460 XXZZ= -853.5433 YYZZ= -687.6796 XXYZ= 25.9668 YYXZ= 49.1100 ZZXY= -15.1658 N-N= 2.532437734154D+03 E-N=-1.426756299537D+04 KE= 3.875134566677D+03 Exact polarizability: 283.929 7.237 304.053 4.708 6.286 272.966 Approx polarizability: 222.816 6.208 242.167 5.811 5.034 234.305 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -375.0111 -0.0036 -0.0023 0.0033 4.3947 10.6614 Low frequencies --- 13.1755 22.7734 43.1657 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 138.4334497 221.8194368 176.2326684 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -375.0100 22.5962 42.9925 Red. masses -- 6.9023 4.0007 3.1280 Frc consts -- 0.5719 0.0012 0.0034 IR Inten -- 617.7056 1.6908 2.9444 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.40 0.36 -0.02 0.01 -0.01 -0.05 0.00 0.03 2 6 0.01 0.07 0.08 0.00 0.01 -0.05 -0.03 0.00 -0.01 3 1 0.16 -0.18 0.13 0.02 -0.02 -0.04 0.02 0.00 -0.01 4 1 -0.18 0.12 -0.19 0.01 0.01 -0.07 -0.04 0.00 -0.02 5 6 0.00 0.01 0.02 -0.02 0.03 -0.06 -0.05 0.00 -0.07 6 1 -0.04 0.00 0.02 -0.05 0.09 -0.06 -0.11 0.04 -0.07 7 6 0.01 0.00 0.00 0.03 0.04 0.05 -0.02 0.01 -0.01 8 1 0.02 -0.01 0.00 0.06 0.09 0.03 -0.03 0.04 -0.02 9 6 0.00 -0.02 0.00 0.01 0.02 0.07 -0.01 0.00 0.03 10 1 -0.01 -0.03 0.00 -0.02 -0.01 0.08 0.00 -0.03 0.03 11 6 0.01 -0.03 -0.05 0.02 0.01 0.02 -0.01 0.00 0.03 12 6 0.02 -0.04 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 13 1 0.03 -0.05 0.00 -0.03 0.01 0.00 -0.03 0.01 0.01 14 6 0.00 -0.02 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.01 15 1 0.02 -0.01 0.01 -0.03 -0.01 -0.06 -0.04 0.00 -0.04 16 6 -0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.02 0.02 0.02 17 1 0.13 0.00 -0.04 -0.02 0.03 -0.01 -0.03 0.04 0.02 18 6 -0.08 0.02 0.07 0.00 0.01 0.02 -0.02 0.02 0.05 19 1 -0.10 0.02 0.09 0.02 0.02 0.02 0.00 0.03 0.05 20 1 -0.08 0.05 0.04 0.01 0.00 0.03 -0.01 0.02 0.07 21 6 0.01 0.06 0.08 -0.01 -0.01 0.03 -0.03 0.00 0.06 22 1 0.09 0.05 0.01 -0.03 -0.04 0.05 -0.05 -0.03 0.07 23 8 -0.05 -0.15 -0.10 0.00 0.00 0.01 -0.01 0.01 0.04 24 1 0.01 0.00 -0.04 0.05 0.01 0.01 0.00 -0.01 0.03 25 1 0.01 -0.16 -0.10 -0.05 0.01 -0.01 -0.08 0.02 0.04 26 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 27 6 0.01 0.01 0.00 0.03 0.05 0.12 -0.01 0.00 -0.01 28 1 0.00 0.01 0.00 0.06 0.08 0.16 -0.02 0.02 0.02 29 1 0.01 0.01 0.00 0.05 0.07 0.10 -0.02 0.01 -0.04 30 1 0.01 0.01 0.00 0.00 0.00 0.15 0.00 -0.03 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.14 -0.04 -0.02 -0.16 32 1 -0.01 -0.02 -0.03 -0.02 0.03 -0.14 -0.05 -0.02 -0.20 33 1 -0.02 0.00 0.01 -0.02 0.03 -0.19 -0.07 -0.01 -0.19 34 1 0.02 0.00 0.00 0.02 -0.05 -0.15 0.02 -0.06 -0.17 35 8 -0.02 -0.01 0.01 0.02 0.05 0.11 -0.01 0.02 0.06 36 1 -0.04 0.01 0.04 0.01 0.04 0.15 0.00 0.00 0.06 37 17 0.03 0.03 -0.01 0.04 -0.01 0.07 0.00 0.00 0.10 38 1 0.03 -0.04 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.05 -0.04 -0.06 0.04 -0.03 -0.04 40 8 -0.01 -0.20 -0.24 -0.09 0.02 -0.02 -0.07 0.01 0.02 41 6 -0.02 -0.04 -0.10 -0.31 -0.03 0.07 0.21 0.12 -0.06 42 1 0.00 0.01 -0.03 -0.36 -0.24 0.19 0.30 0.46 -0.18 43 1 -0.12 0.13 -0.27 -0.25 0.01 0.03 0.05 0.07 -0.02 44 1 -0.02 0.00 -0.02 -0.51 0.11 0.05 0.51 -0.09 -0.05 45 1 -0.07 -0.18 -0.32 0.03 -0.03 0.04 -0.24 0.09 -0.06 4 5 6 A A A Frequencies -- 55.8230 63.5029 88.7703 Red. masses -- 4.2736 4.3784 5.5492 Frc consts -- 0.0078 0.0104 0.0258 IR Inten -- 1.1357 3.9391 3.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.01 0.03 0.01 0.02 0.01 -0.03 2 6 0.01 -0.01 -0.03 0.00 -0.03 -0.02 0.01 0.00 -0.01 3 1 0.01 0.00 -0.04 -0.02 -0.10 -0.01 -0.01 0.00 -0.02 4 1 0.02 -0.01 -0.03 -0.02 -0.02 -0.09 -0.01 0.00 -0.01 5 6 0.00 0.02 -0.04 0.02 -0.02 0.05 0.04 -0.03 0.02 6 1 -0.03 0.07 -0.04 0.07 -0.03 0.04 0.09 -0.07 0.02 7 6 0.10 0.02 0.07 0.03 -0.03 0.03 0.00 -0.03 -0.02 8 1 0.22 0.06 0.02 0.08 -0.05 0.01 -0.10 -0.03 0.01 9 6 0.03 0.01 -0.01 0.01 0.00 -0.06 0.05 -0.03 0.09 10 1 -0.05 0.04 0.00 0.01 0.10 -0.08 0.00 -0.24 0.14 11 6 0.04 -0.01 -0.09 0.01 -0.03 -0.02 0.04 0.02 -0.05 12 6 0.02 -0.01 -0.13 0.00 -0.02 -0.07 0.00 0.01 -0.13 13 1 0.03 0.05 -0.17 0.00 0.03 -0.10 -0.03 0.08 -0.16 14 6 0.03 0.02 -0.05 0.01 -0.01 -0.03 0.01 0.02 -0.08 15 1 0.09 0.05 -0.01 0.02 0.01 -0.04 0.04 0.05 -0.08 16 6 0.05 0.02 -0.05 0.02 0.02 0.02 0.02 0.04 -0.06 17 1 0.08 0.03 -0.06 0.00 0.04 0.01 0.02 0.07 -0.07 18 6 0.04 0.03 -0.02 0.04 0.01 0.03 0.03 0.04 -0.02 19 1 0.05 0.04 -0.02 0.06 0.02 0.02 0.04 0.06 -0.02 20 1 0.04 0.04 0.00 0.04 0.00 0.06 0.03 0.04 -0.02 21 6 0.00 0.01 -0.01 0.02 0.02 0.02 0.02 0.02 -0.01 22 1 -0.01 0.01 -0.01 0.01 0.04 0.04 0.01 0.00 -0.01 23 8 0.02 0.00 -0.09 0.03 0.01 0.04 0.01 0.02 -0.06 24 1 0.09 -0.03 -0.09 0.01 -0.08 -0.01 0.12 0.00 -0.06 25 1 0.00 -0.04 -0.06 0.02 0.06 0.04 0.02 0.01 -0.03 26 8 0.01 -0.01 0.02 -0.02 -0.01 0.04 0.05 -0.03 -0.01 27 6 0.11 0.04 0.28 0.04 -0.03 0.10 -0.01 -0.07 -0.19 28 1 0.20 0.08 0.33 0.09 -0.04 0.10 -0.06 -0.10 -0.23 29 1 0.16 0.07 0.32 0.05 -0.04 0.14 -0.06 -0.10 -0.23 30 1 -0.02 0.00 0.34 -0.01 -0.03 0.12 0.11 -0.05 -0.24 31 6 0.01 -0.01 -0.13 0.00 0.00 0.12 0.00 -0.04 0.12 32 1 0.00 0.01 -0.13 0.02 -0.01 0.16 0.02 -0.08 0.15 33 1 -0.01 0.01 -0.19 0.03 -0.01 0.13 -0.01 -0.06 0.15 34 1 0.03 -0.08 -0.13 -0.05 0.02 0.13 -0.06 0.00 0.12 35 8 0.07 -0.01 -0.03 -0.01 -0.08 -0.18 0.17 0.10 0.32 36 1 0.01 0.04 0.06 -0.04 -0.01 -0.19 0.26 -0.08 0.34 37 17 -0.02 0.02 0.02 0.02 0.02 -0.01 0.05 0.03 0.03 38 1 0.00 -0.05 -0.17 -0.01 -0.06 -0.10 0.00 -0.04 -0.18 39 35 -0.10 0.00 0.05 -0.01 -0.07 0.01 -0.10 -0.04 0.00 40 8 -0.02 -0.07 0.02 -0.08 0.15 -0.08 -0.02 0.04 -0.02 41 6 0.07 -0.08 -0.03 -0.08 0.32 -0.01 -0.02 0.09 0.00 42 1 0.11 0.05 -0.07 -0.06 0.36 0.06 0.00 0.13 0.03 43 1 0.00 -0.14 0.02 -0.15 0.40 -0.09 -0.07 0.10 -0.02 44 1 0.18 -0.18 -0.08 -0.04 0.31 0.07 0.01 0.06 0.00 45 1 -0.07 -0.03 0.03 -0.12 0.15 -0.15 -0.03 0.04 -0.04 7 8 9 A A A Frequencies -- 96.8309 100.1358 127.8184 Red. masses -- 8.3541 3.4792 1.9966 Frc consts -- 0.0462 0.0206 0.0192 IR Inten -- 3.7413 0.1337 4.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.09 -0.03 -0.02 -0.08 -0.05 0.03 -0.04 2 6 0.01 0.06 0.11 -0.03 0.00 -0.07 -0.06 0.02 -0.04 3 1 0.07 0.15 0.10 -0.07 -0.06 -0.07 -0.07 0.02 -0.04 4 1 -0.02 0.05 0.20 0.01 0.01 -0.13 -0.07 0.02 -0.03 5 6 -0.01 0.02 -0.02 0.00 0.04 0.02 -0.05 0.00 -0.01 6 1 -0.13 0.04 -0.01 0.09 0.01 0.01 -0.02 0.00 -0.01 7 6 0.03 0.02 -0.02 -0.02 0.04 0.00 -0.01 0.00 0.01 8 1 0.01 0.02 -0.01 -0.02 0.04 0.00 -0.01 0.01 0.00 9 6 0.03 0.01 0.01 0.00 0.06 0.00 0.00 0.02 0.00 10 1 0.03 -0.01 0.01 -0.01 0.03 0.00 0.01 0.02 0.00 11 6 0.03 -0.01 0.01 0.00 0.06 -0.03 0.00 0.04 0.00 12 6 0.00 0.00 -0.06 -0.01 0.03 0.03 0.00 0.03 0.01 13 1 -0.02 0.06 -0.09 0.01 0.01 0.04 0.00 0.04 0.00 14 6 0.02 0.00 -0.01 0.02 -0.01 0.04 0.00 0.03 0.01 15 1 0.00 0.03 -0.05 0.01 -0.05 0.05 0.00 0.03 0.01 16 6 0.02 0.05 0.06 0.07 0.00 0.00 0.00 0.03 0.00 17 1 0.01 0.08 0.05 0.13 -0.01 -0.02 0.01 0.01 0.01 18 6 0.02 0.05 0.06 0.08 0.00 0.02 -0.02 0.03 -0.02 19 1 0.05 0.02 0.03 0.14 -0.02 -0.02 -0.03 0.02 -0.02 20 1 0.03 0.06 0.09 0.09 -0.01 0.10 -0.02 0.05 -0.02 21 6 -0.01 0.12 0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.02 22 1 0.05 0.25 -0.01 -0.05 0.05 0.02 -0.05 -0.03 -0.01 23 8 0.04 0.03 0.07 0.01 0.01 -0.09 -0.01 0.03 -0.01 24 1 0.04 -0.06 0.03 0.00 0.11 -0.04 0.00 0.04 0.00 25 1 0.07 0.04 0.08 -0.05 -0.04 -0.10 -0.06 0.05 -0.03 26 8 0.07 0.01 -0.03 -0.05 0.05 0.01 -0.04 -0.01 0.00 27 6 0.02 0.04 -0.06 -0.01 0.02 0.01 0.00 -0.04 0.02 28 1 -0.02 0.05 -0.06 0.00 0.02 0.00 0.03 -0.04 0.02 29 1 0.02 0.05 -0.08 -0.02 0.01 0.01 -0.02 -0.05 0.02 30 1 0.04 0.05 -0.07 -0.01 0.02 0.01 0.00 -0.05 0.02 31 6 0.01 -0.02 -0.17 -0.02 0.08 0.15 -0.08 -0.03 0.02 32 1 -0.03 -0.04 -0.27 0.01 0.09 0.23 -0.06 -0.05 0.06 33 1 -0.08 -0.01 -0.17 0.05 0.06 0.18 -0.09 -0.02 0.01 34 1 0.13 -0.05 -0.17 -0.12 0.12 0.16 -0.12 -0.04 0.02 35 8 0.01 0.02 0.03 0.02 0.07 0.02 0.03 0.00 -0.02 36 1 0.02 0.02 0.02 0.02 0.05 0.04 0.04 -0.01 -0.02 37 17 -0.25 0.13 -0.17 -0.07 0.02 -0.02 0.04 0.02 0.04 38 1 -0.01 -0.06 -0.11 -0.04 0.05 0.07 -0.01 0.03 0.01 39 35 0.02 -0.15 0.02 0.06 -0.05 0.03 0.02 -0.04 0.03 40 8 0.12 0.05 0.09 -0.14 -0.08 -0.03 0.02 0.05 -0.05 41 6 0.03 -0.01 0.11 -0.03 -0.08 -0.08 0.06 -0.07 -0.12 42 1 -0.06 -0.27 0.11 0.09 0.29 -0.07 -0.12 -0.51 -0.31 43 1 0.23 0.04 0.06 -0.34 -0.21 0.04 0.56 0.02 -0.19 44 1 -0.17 0.15 0.18 0.23 -0.33 -0.25 -0.23 0.22 0.11 45 1 0.19 0.01 0.11 -0.25 0.00 0.00 0.10 -0.01 -0.06 10 11 12 A A A Frequencies -- 149.6268 158.3443 173.5997 Red. masses -- 2.4560 3.1002 4.5192 Frc consts -- 0.0324 0.0458 0.0802 IR Inten -- 9.5190 3.2764 1.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.04 -0.04 -0.01 -0.03 0.02 0.03 0.01 2 6 0.06 -0.09 -0.01 -0.02 0.06 0.00 0.05 -0.01 -0.08 3 1 0.06 -0.16 0.01 -0.02 0.11 -0.01 0.05 -0.13 -0.06 4 1 0.08 -0.08 -0.08 0.00 0.05 0.05 0.05 0.00 -0.18 5 6 0.03 0.00 0.00 0.01 0.00 -0.01 0.08 0.00 -0.02 6 1 0.02 0.00 0.00 0.05 -0.05 -0.01 0.14 0.00 -0.02 7 6 -0.02 0.01 -0.01 0.05 0.03 -0.05 0.05 0.02 0.01 8 1 -0.02 0.02 -0.01 0.11 0.01 -0.06 0.03 0.02 0.02 9 6 0.00 0.01 0.00 -0.02 -0.04 -0.04 0.04 -0.01 0.05 10 1 -0.01 -0.01 0.00 -0.05 -0.09 -0.02 0.09 0.05 0.03 11 6 0.00 0.00 -0.01 -0.01 -0.06 -0.07 0.05 -0.06 0.12 12 6 0.00 -0.01 -0.01 0.02 -0.05 -0.02 0.02 -0.04 0.00 13 1 0.00 -0.01 -0.01 0.07 -0.07 -0.03 -0.05 0.01 -0.01 14 6 0.00 -0.02 -0.01 0.03 -0.04 0.01 -0.01 -0.03 -0.03 15 1 0.01 -0.03 0.00 0.05 -0.03 0.03 -0.01 0.00 -0.05 16 6 0.02 -0.01 -0.01 0.03 -0.05 -0.02 -0.02 0.01 0.07 17 1 0.03 0.01 -0.02 0.09 -0.04 -0.04 -0.14 0.06 0.08 18 6 0.06 -0.02 0.03 0.01 -0.03 0.02 0.04 -0.01 0.07 19 1 0.10 0.00 0.03 0.02 -0.03 0.01 0.11 -0.01 0.04 20 1 0.06 -0.04 0.07 0.01 -0.01 0.05 0.05 -0.07 0.12 21 6 0.03 -0.03 0.04 -0.04 -0.03 0.01 0.03 0.03 0.04 22 1 0.05 0.01 0.03 -0.06 -0.03 0.03 0.03 0.07 0.04 23 8 0.01 -0.01 -0.02 -0.01 -0.07 -0.09 0.07 0.01 0.22 24 1 0.01 0.00 -0.02 -0.01 -0.04 -0.07 0.05 -0.15 0.15 25 1 0.04 -0.08 0.03 -0.07 -0.03 -0.05 -0.01 0.09 0.06 26 8 -0.09 0.02 0.00 0.14 0.00 -0.06 0.13 -0.01 0.00 27 6 0.00 -0.05 0.00 0.01 0.20 0.01 0.03 0.08 -0.04 28 1 0.03 -0.04 0.02 -0.07 0.20 0.00 -0.04 0.09 -0.05 29 1 -0.03 -0.07 -0.02 0.13 0.27 0.06 0.06 0.11 -0.07 30 1 0.01 -0.09 0.01 -0.08 0.27 0.02 0.06 0.10 -0.06 31 6 0.13 0.12 -0.01 -0.08 -0.07 0.09 0.04 -0.03 0.06 32 1 0.08 0.22 -0.04 -0.03 -0.17 0.12 0.07 -0.05 0.12 33 1 0.24 0.09 0.02 -0.14 -0.08 0.15 0.04 -0.03 0.05 34 1 0.17 0.16 -0.01 -0.14 -0.01 0.10 -0.04 -0.03 0.06 35 8 0.01 0.03 0.03 -0.06 0.01 0.04 -0.07 -0.04 -0.01 36 1 0.03 0.00 0.02 -0.12 0.08 0.15 -0.07 0.00 -0.10 37 17 -0.09 -0.01 0.04 -0.04 -0.03 0.02 -0.03 0.04 0.00 38 1 -0.01 -0.01 0.00 0.01 -0.04 -0.01 0.06 -0.09 -0.06 39 35 -0.01 0.02 -0.01 0.02 0.02 0.00 -0.05 0.01 -0.04 40 8 -0.04 -0.05 -0.03 -0.06 -0.01 0.05 -0.15 0.06 -0.02 41 6 0.03 0.05 -0.02 0.03 0.08 0.05 -0.01 -0.16 -0.19 42 1 -0.10 -0.29 -0.14 -0.06 -0.15 -0.06 -0.06 -0.19 -0.39 43 1 0.42 0.25 -0.19 0.32 0.22 -0.07 0.15 -0.29 -0.06 44 1 -0.16 0.31 0.30 -0.09 0.25 0.29 -0.02 -0.17 -0.23 45 1 -0.08 -0.06 -0.11 -0.09 -0.01 -0.01 -0.16 0.09 0.03 13 14 15 A A A Frequencies -- 188.7397 201.2604 204.0853 Red. masses -- 3.1577 3.1092 4.6135 Frc consts -- 0.0663 0.0742 0.1132 IR Inten -- 6.2527 3.6987 3.6113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.03 -0.05 -0.03 0.00 0.05 0.02 2 6 -0.03 0.03 0.03 0.03 0.00 0.01 0.00 0.03 0.03 3 1 -0.03 0.04 0.02 -0.03 -0.03 0.02 0.00 0.01 0.03 4 1 -0.04 0.03 0.04 0.08 0.00 -0.02 0.00 0.04 -0.01 5 6 -0.03 0.01 0.04 0.06 0.04 0.08 -0.01 0.04 0.03 6 1 -0.04 0.06 0.04 0.04 0.15 0.08 -0.04 0.06 0.03 7 6 -0.03 -0.01 0.06 0.00 0.00 0.12 0.02 0.01 0.01 8 1 -0.06 -0.04 0.08 -0.07 -0.08 0.17 0.00 0.00 0.02 9 6 -0.01 0.04 0.02 0.00 0.03 0.05 0.03 0.00 0.01 10 1 -0.03 0.08 0.01 -0.02 0.12 0.04 0.02 0.01 0.01 11 6 -0.02 0.07 -0.01 0.00 0.06 0.02 0.03 -0.03 0.00 12 6 -0.06 0.02 0.04 -0.01 0.04 0.04 0.03 -0.02 -0.03 13 1 -0.08 0.00 0.07 -0.03 0.01 0.06 0.04 0.00 -0.04 14 6 -0.04 -0.05 0.01 -0.01 0.02 0.00 0.02 0.02 -0.01 15 1 -0.06 -0.10 0.03 -0.02 -0.01 0.02 0.03 0.05 -0.02 16 6 0.06 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 0.00 -0.01 17 1 0.11 0.08 -0.02 -0.01 -0.06 -0.03 -0.01 -0.02 0.00 18 6 0.21 -0.06 0.16 -0.06 0.01 -0.11 -0.11 0.02 -0.04 19 1 0.47 -0.02 0.05 -0.17 0.00 -0.06 -0.22 0.01 0.01 20 1 0.25 -0.17 0.43 -0.08 0.05 -0.21 -0.12 0.08 -0.15 21 6 0.02 0.02 0.08 0.01 -0.03 -0.06 -0.01 0.04 -0.02 22 1 -0.05 0.10 0.16 0.04 -0.07 -0.10 0.01 0.01 -0.05 23 8 0.01 0.03 -0.07 -0.01 0.02 -0.05 -0.02 -0.04 -0.01 24 1 -0.01 0.12 -0.03 0.03 0.11 0.00 0.05 -0.04 0.00 25 1 -0.03 -0.01 -0.02 0.03 -0.05 -0.03 0.02 0.01 -0.02 26 8 0.02 -0.01 0.08 0.13 0.01 0.16 -0.03 0.04 0.04 27 6 -0.03 -0.04 -0.01 -0.04 0.06 -0.09 0.04 -0.07 -0.03 28 1 -0.04 -0.10 -0.08 -0.15 -0.13 -0.32 0.07 -0.07 -0.03 29 1 -0.06 -0.07 0.03 -0.01 0.01 0.08 -0.02 -0.10 -0.06 30 1 0.01 0.03 -0.05 0.03 0.35 -0.22 0.10 -0.10 -0.04 31 6 -0.08 -0.08 -0.04 0.04 -0.05 -0.09 0.03 0.08 -0.04 32 1 -0.05 -0.09 0.01 0.05 0.03 0.01 0.00 0.12 -0.08 33 1 -0.13 -0.02 -0.17 0.04 0.05 -0.33 0.05 0.07 -0.03 34 1 -0.10 -0.21 -0.05 0.02 -0.31 -0.10 0.10 0.07 -0.04 35 8 0.06 0.00 -0.04 0.04 -0.05 -0.07 0.00 0.00 0.00 36 1 0.06 -0.01 -0.02 0.05 -0.04 -0.10 0.05 -0.05 -0.10 37 17 0.04 -0.02 -0.06 -0.04 0.00 0.05 0.11 -0.02 -0.13 38 1 -0.10 0.05 0.08 -0.01 0.07 0.06 0.05 -0.03 -0.05 39 35 -0.02 0.02 -0.04 0.00 -0.01 0.01 0.01 -0.01 0.01 40 8 -0.02 -0.02 0.03 -0.06 -0.06 -0.05 -0.28 -0.03 0.21 41 6 0.02 0.00 0.02 -0.02 0.04 -0.03 0.03 -0.01 0.08 42 1 -0.01 -0.08 -0.02 -0.03 0.01 -0.04 -0.05 -0.11 -0.22 43 1 0.13 0.04 -0.01 0.02 0.11 -0.09 0.35 0.05 0.03 44 1 -0.02 0.06 0.11 -0.02 0.07 0.07 0.04 0.07 0.32 45 1 -0.05 0.00 0.02 -0.11 -0.04 -0.08 -0.46 0.07 0.20 16 17 18 A A A Frequencies -- 214.4580 225.4736 241.6596 Red. masses -- 4.6026 1.1678 1.6601 Frc consts -- 0.1247 0.0350 0.0571 IR Inten -- 0.4080 126.8809 4.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.03 2 6 0.08 -0.11 -0.04 0.01 0.00 0.00 -0.01 0.01 0.05 3 1 0.10 -0.14 -0.03 0.01 0.00 0.00 0.00 0.07 0.04 4 1 0.01 -0.10 -0.08 0.00 0.00 0.01 -0.03 0.00 0.11 5 6 0.09 -0.14 -0.04 0.01 -0.01 0.00 -0.01 -0.02 -0.01 6 1 0.11 -0.16 -0.04 0.02 -0.01 0.00 -0.05 -0.07 -0.01 7 6 -0.10 -0.08 -0.01 0.00 0.00 0.01 0.01 0.00 -0.03 8 1 -0.03 -0.09 -0.03 -0.02 0.01 0.01 0.03 0.02 -0.04 9 6 -0.12 -0.08 -0.03 0.01 0.02 0.00 0.03 0.02 -0.01 10 1 -0.15 -0.15 -0.01 0.01 0.05 -0.01 0.06 0.02 -0.02 11 6 -0.12 0.03 -0.06 0.00 0.03 0.02 0.00 0.07 0.03 12 6 -0.07 0.05 0.01 -0.01 0.01 0.03 -0.01 0.05 0.07 13 1 -0.02 0.02 0.01 -0.02 0.00 0.05 -0.04 0.00 0.11 14 6 -0.06 0.05 0.04 -0.01 0.00 0.00 -0.02 0.01 0.01 15 1 -0.08 0.03 0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 16 6 -0.03 0.05 0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 17 1 0.02 0.05 0.01 -0.01 -0.01 0.00 -0.05 0.00 0.01 18 6 0.02 0.04 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.02 19 1 0.03 0.05 0.00 -0.03 0.00 -0.01 -0.03 0.01 0.00 20 1 0.02 -0.02 -0.03 -0.01 0.01 -0.04 -0.01 0.01 -0.03 21 6 0.09 0.09 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.00 22 1 0.12 0.12 -0.04 0.02 0.00 -0.02 0.01 -0.03 -0.01 23 8 -0.07 0.04 -0.05 0.00 0.01 0.00 0.01 0.05 0.03 24 1 -0.17 0.05 -0.06 -0.01 0.04 0.01 -0.03 0.08 0.04 25 1 0.16 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 26 8 -0.01 -0.12 -0.04 0.02 -0.01 0.00 0.03 -0.01 -0.05 27 6 -0.14 0.08 0.10 0.00 -0.01 -0.01 0.01 0.04 0.03 28 1 -0.16 0.00 0.01 -0.08 0.25 0.27 0.05 -0.06 -0.07 29 1 0.01 0.11 0.29 -0.06 0.09 -0.38 0.07 0.01 0.19 30 1 -0.32 0.25 0.10 0.11 -0.36 0.06 -0.08 0.18 0.01 31 6 0.12 -0.10 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 32 1 0.11 -0.10 -0.03 0.01 -0.02 0.02 -0.06 -0.25 -0.40 33 1 0.13 -0.12 0.06 0.00 -0.02 0.00 -0.22 -0.14 0.44 34 1 0.14 -0.04 0.01 -0.01 -0.03 0.01 0.30 0.42 0.02 35 8 -0.01 -0.05 0.04 0.05 -0.02 -0.05 0.10 0.01 -0.03 36 1 -0.06 -0.04 0.20 -0.33 0.39 0.51 0.10 -0.02 0.00 37 17 0.05 0.12 -0.02 0.00 0.01 0.00 0.00 -0.04 -0.01 38 1 -0.10 0.08 0.04 0.00 0.03 0.05 0.00 0.09 0.10 39 35 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 40 8 -0.06 0.01 0.05 -0.01 -0.02 0.00 -0.03 -0.04 -0.02 41 6 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 42 1 -0.01 -0.05 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.02 43 1 0.09 -0.03 0.02 0.02 0.03 -0.01 0.00 0.04 -0.04 44 1 0.01 -0.01 0.03 0.00 0.02 0.04 0.00 0.01 0.03 45 1 -0.10 0.04 0.07 -0.04 -0.01 0.00 -0.07 -0.03 -0.04 19 20 21 A A A Frequencies -- 246.7278 258.9742 265.4137 Red. masses -- 2.4297 2.2015 2.0592 Frc consts -- 0.0871 0.0870 0.0855 IR Inten -- 15.5743 4.1779 41.6755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.01 -0.04 0.06 -0.02 0.06 0.00 2 6 0.03 0.02 -0.06 0.01 -0.03 0.01 -0.01 0.02 -0.04 3 1 0.06 0.04 -0.07 0.05 -0.03 0.01 0.02 -0.01 -0.03 4 1 0.00 0.03 -0.05 0.01 -0.03 0.02 -0.02 0.03 -0.07 5 6 0.04 -0.01 -0.06 -0.01 -0.02 -0.03 0.00 0.02 -0.03 6 1 0.09 -0.03 -0.07 0.00 -0.06 -0.04 0.02 0.01 -0.03 7 6 0.03 0.02 -0.02 0.00 0.02 -0.06 0.02 -0.02 -0.03 8 1 0.03 0.07 -0.04 0.02 0.04 -0.07 0.04 -0.02 -0.04 9 6 0.03 0.03 0.02 0.02 0.02 -0.03 0.03 -0.03 -0.03 10 1 0.09 0.04 0.01 0.05 0.00 -0.03 0.05 -0.05 -0.03 11 6 0.01 0.05 0.06 0.01 0.03 0.03 0.01 -0.01 0.01 12 6 0.00 0.01 0.16 0.00 0.05 -0.03 0.02 -0.04 0.10 13 1 -0.05 -0.11 0.25 -0.02 0.09 -0.04 0.02 -0.14 0.16 14 6 -0.03 -0.03 0.02 0.00 0.05 -0.01 -0.01 -0.04 0.02 15 1 -0.06 -0.09 0.03 -0.01 0.07 -0.03 -0.02 -0.06 0.02 16 6 0.00 -0.03 -0.01 -0.02 0.05 0.02 -0.01 -0.04 0.01 17 1 0.01 -0.04 -0.01 -0.09 0.04 0.04 0.02 -0.04 0.00 18 6 -0.01 -0.01 -0.04 -0.02 0.02 0.00 -0.03 -0.02 0.01 19 1 -0.03 -0.03 -0.04 -0.05 0.04 0.03 -0.06 -0.03 0.02 20 1 -0.01 0.00 -0.07 -0.03 0.02 -0.04 -0.04 0.01 0.00 21 6 0.02 0.03 -0.04 0.01 -0.03 0.03 -0.02 0.01 0.01 22 1 0.03 0.02 -0.05 0.03 -0.02 0.01 -0.03 0.00 0.01 23 8 0.00 -0.02 -0.03 0.03 0.08 0.10 -0.01 -0.06 -0.02 24 1 -0.01 0.14 0.04 -0.02 -0.03 0.05 -0.04 0.03 0.01 25 1 0.01 0.00 -0.07 0.01 -0.03 0.06 -0.04 0.05 -0.01 26 8 0.03 -0.01 -0.07 -0.04 0.00 -0.07 -0.05 0.01 -0.02 27 6 0.06 -0.06 0.03 -0.01 0.05 0.02 0.02 0.01 -0.01 28 1 0.16 0.04 0.15 0.02 -0.02 -0.06 0.05 -0.23 -0.26 29 1 -0.01 -0.06 -0.09 0.06 0.04 0.17 0.10 -0.08 0.36 30 1 0.08 -0.24 0.09 -0.11 0.18 0.01 -0.10 0.36 -0.08 31 6 -0.02 -0.04 0.04 -0.05 -0.04 0.03 0.02 0.07 0.01 32 1 0.04 -0.04 0.18 0.04 0.15 0.46 0.03 0.22 0.18 33 1 0.02 -0.02 -0.03 0.15 0.08 -0.35 0.18 0.10 -0.13 34 1 -0.17 -0.09 0.04 -0.39 -0.40 0.03 -0.11 -0.05 0.01 35 8 -0.04 0.02 0.00 0.05 0.04 0.00 0.13 -0.04 -0.03 36 1 0.25 -0.26 -0.49 0.03 0.05 0.06 -0.11 0.18 0.40 37 17 -0.01 0.07 0.03 0.01 -0.05 -0.04 -0.01 0.02 0.02 38 1 0.04 0.12 0.24 0.00 0.01 -0.06 0.05 0.05 0.17 39 35 -0.03 -0.02 -0.02 0.00 0.00 0.01 -0.02 -0.01 -0.02 40 8 0.01 -0.07 0.03 -0.01 -0.12 -0.03 0.02 0.09 0.05 41 6 0.02 0.03 0.08 0.00 0.01 0.03 0.01 -0.01 0.01 42 1 0.01 0.00 0.10 0.00 0.00 0.07 0.01 -0.01 -0.01 43 1 0.04 0.12 0.00 0.00 0.11 -0.06 0.01 -0.08 0.08 44 1 0.01 0.07 0.17 0.01 0.04 0.13 0.00 -0.03 -0.06 45 1 -0.06 -0.03 0.03 -0.08 -0.08 -0.05 0.07 0.06 0.07 22 23 24 A A A Frequencies -- 286.9640 316.0085 337.4986 Red. masses -- 2.8522 3.5409 2.1584 Frc consts -- 0.1384 0.2083 0.1449 IR Inten -- 9.7900 12.7842 20.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 0.07 -0.06 0.03 -0.05 -0.02 -0.03 2 6 0.05 0.04 0.07 -0.02 0.00 0.24 -0.07 0.00 0.04 3 1 0.08 0.13 0.06 -0.07 0.22 0.20 -0.10 0.05 0.03 4 1 0.02 0.03 0.16 -0.02 -0.03 0.44 -0.04 0.00 0.08 5 6 0.06 -0.02 0.01 -0.07 -0.03 0.12 -0.06 0.00 0.02 6 1 0.03 -0.05 0.01 -0.20 -0.09 0.12 -0.10 -0.01 0.02 7 6 0.02 -0.01 -0.04 0.00 -0.01 -0.08 -0.03 -0.03 0.00 8 1 0.05 -0.02 -0.05 0.04 -0.05 -0.08 -0.02 -0.04 0.00 9 6 -0.01 -0.01 -0.05 0.00 0.01 -0.08 0.01 -0.07 0.01 10 1 -0.04 -0.06 -0.03 0.02 -0.06 -0.07 0.01 -0.08 0.01 11 6 -0.05 0.05 -0.06 0.01 -0.01 -0.03 0.01 -0.03 0.01 12 6 -0.04 0.05 0.03 0.03 -0.04 0.07 0.04 -0.02 0.02 13 1 -0.01 -0.01 0.05 0.05 -0.14 0.13 0.04 -0.05 0.04 14 6 -0.04 0.03 0.02 0.04 -0.07 0.01 0.02 0.00 0.00 15 1 -0.05 0.02 0.01 0.03 -0.12 0.03 0.02 0.00 -0.01 16 6 -0.04 0.02 -0.01 0.08 -0.06 -0.03 0.01 0.00 0.01 17 1 0.01 0.01 -0.02 0.04 -0.09 -0.01 -0.01 0.00 0.01 18 6 -0.04 0.00 0.03 0.05 -0.03 -0.09 0.01 0.00 0.01 19 1 -0.08 0.04 0.08 0.00 -0.08 -0.10 0.07 -0.02 -0.03 20 1 -0.05 0.02 -0.02 0.05 0.01 -0.12 0.02 -0.01 0.08 21 6 0.00 -0.05 0.07 0.05 0.00 -0.09 -0.05 0.02 -0.02 22 1 0.03 -0.06 0.05 0.09 0.01 -0.12 -0.07 0.03 0.01 23 8 -0.07 0.03 -0.08 0.10 0.00 0.01 0.01 -0.01 0.03 24 1 -0.08 0.09 -0.06 -0.06 -0.01 -0.01 0.00 -0.03 0.01 25 1 -0.02 0.02 0.07 0.20 -0.06 0.05 -0.02 -0.02 -0.02 26 8 0.08 -0.01 -0.03 -0.06 0.02 -0.01 0.00 -0.01 0.00 27 6 0.03 -0.02 0.03 -0.01 0.00 0.02 -0.08 0.13 0.00 28 1 0.09 0.16 0.24 0.03 0.02 0.04 -0.23 0.34 0.21 29 1 -0.01 0.04 -0.19 0.05 0.02 0.07 0.01 0.32 -0.30 30 1 0.05 -0.30 0.12 -0.10 0.01 0.06 -0.05 -0.09 0.06 31 6 0.08 -0.01 0.01 -0.03 -0.05 -0.03 0.02 0.10 -0.01 32 1 0.09 0.13 0.17 -0.04 0.04 0.01 -0.03 0.29 0.04 33 1 0.20 0.05 -0.18 -0.02 0.03 -0.23 0.19 0.10 -0.06 34 1 -0.04 -0.19 0.00 0.00 -0.27 -0.05 0.01 0.06 -0.01 35 8 0.06 0.01 0.01 -0.06 0.10 0.04 0.11 -0.10 0.00 36 1 0.29 -0.26 -0.26 -0.07 0.10 0.07 0.31 -0.34 -0.24 37 17 -0.05 -0.10 0.00 0.02 0.06 0.02 0.03 0.03 -0.01 38 1 -0.06 0.10 0.08 0.04 0.05 0.15 0.06 0.01 0.03 39 35 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 40 8 -0.04 0.15 0.02 -0.08 0.05 -0.02 0.01 -0.04 -0.02 41 6 -0.02 -0.03 -0.08 -0.03 0.00 -0.09 0.00 0.01 0.00 42 1 -0.02 -0.01 -0.15 -0.04 0.02 -0.15 0.00 0.01 0.02 43 1 0.00 -0.16 0.05 -0.01 -0.07 -0.03 -0.02 0.04 -0.03 44 1 -0.01 -0.07 -0.20 -0.01 -0.03 -0.12 0.00 0.01 0.02 45 1 0.06 0.10 0.03 -0.04 0.03 -0.04 0.00 -0.04 -0.04 25 26 27 A A A Frequencies -- 351.8598 357.4634 394.9927 Red. masses -- 2.7565 3.5098 2.6185 Frc consts -- 0.2011 0.2642 0.2407 IR Inten -- 10.4337 4.5317 42.8600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.09 -0.05 -0.07 -0.02 0.02 0.06 0.00 2 6 -0.02 0.13 0.05 -0.04 -0.06 0.02 0.01 0.09 0.06 3 1 -0.05 0.42 0.01 -0.07 -0.06 0.02 0.11 0.47 0.00 4 1 0.00 0.09 0.34 0.00 -0.06 0.02 -0.11 0.05 0.42 5 6 0.01 0.03 0.01 -0.02 -0.04 0.03 0.00 -0.08 -0.09 6 1 -0.01 0.01 0.01 -0.04 -0.04 0.04 0.00 -0.12 -0.10 7 6 0.06 -0.02 -0.04 0.05 -0.03 0.00 -0.06 0.02 0.07 8 1 0.09 -0.05 -0.04 0.06 -0.04 0.00 -0.15 0.16 0.05 9 6 -0.02 -0.08 -0.03 0.04 -0.05 0.02 0.04 0.04 0.16 10 1 -0.04 -0.12 -0.02 0.10 -0.04 0.01 0.10 0.15 0.12 11 6 -0.06 -0.04 0.00 0.06 0.01 0.03 0.08 0.04 0.09 12 6 -0.05 0.00 -0.02 0.18 0.08 0.12 0.01 0.02 -0.05 13 1 -0.03 0.03 -0.05 0.18 -0.15 0.27 -0.08 0.18 -0.11 14 6 -0.07 0.03 0.02 0.05 0.15 -0.06 0.03 0.00 -0.04 15 1 -0.07 0.06 0.00 0.04 0.19 -0.10 0.04 -0.01 -0.02 16 6 -0.09 0.02 0.03 -0.01 0.11 -0.04 0.03 -0.01 -0.05 17 1 -0.13 0.01 0.04 0.04 0.15 -0.06 0.04 -0.01 -0.05 18 6 0.05 -0.05 0.01 0.02 0.09 0.06 0.04 -0.02 -0.04 19 1 0.25 -0.03 -0.08 0.11 0.16 0.06 0.07 -0.01 -0.05 20 1 0.07 -0.21 0.18 0.03 0.05 0.14 0.04 -0.03 0.01 21 6 -0.02 0.01 -0.05 -0.04 0.02 0.07 0.02 -0.02 -0.03 22 1 -0.06 0.02 -0.01 -0.07 0.03 0.10 0.02 -0.04 -0.03 23 8 -0.08 0.03 0.05 -0.07 0.00 -0.08 0.00 -0.03 -0.05 24 1 -0.09 -0.07 0.01 0.03 0.14 0.00 0.22 0.09 0.05 25 1 -0.03 -0.01 -0.07 -0.03 -0.06 0.00 0.01 0.02 -0.03 26 8 0.10 0.01 -0.02 0.00 -0.03 0.02 -0.05 -0.07 -0.08 27 6 0.10 -0.10 0.01 0.04 0.02 -0.02 -0.08 0.00 0.02 28 1 0.22 -0.18 -0.06 -0.04 -0.01 -0.07 -0.10 -0.06 -0.06 29 1 0.04 -0.20 0.15 0.10 0.05 0.02 -0.07 -0.02 0.09 30 1 0.06 -0.04 0.00 0.03 0.12 -0.05 -0.07 0.10 -0.02 31 6 0.05 0.07 -0.01 0.05 0.02 0.00 0.04 0.01 0.02 32 1 0.02 0.18 0.04 0.00 0.12 -0.01 0.04 0.11 0.12 33 1 0.15 0.08 -0.06 0.13 0.02 -0.03 0.18 -0.02 0.04 34 1 0.03 0.02 -0.01 0.08 -0.01 -0.01 -0.07 0.06 0.03 35 8 -0.02 -0.05 0.03 -0.17 -0.02 0.03 -0.04 -0.08 -0.03 36 1 -0.13 0.05 0.22 -0.29 0.18 0.05 -0.12 0.08 -0.06 37 17 0.01 0.04 0.01 0.02 -0.03 -0.03 -0.02 -0.03 0.01 38 1 -0.07 -0.03 -0.04 0.35 0.27 0.25 0.00 -0.10 -0.16 39 35 0.02 0.00 0.01 -0.03 -0.03 -0.01 0.00 0.00 0.01 40 8 -0.01 -0.09 -0.06 0.02 0.00 -0.03 -0.03 0.02 0.01 41 6 -0.01 0.02 -0.03 0.00 0.00 -0.02 -0.01 0.00 -0.01 42 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 43 1 -0.02 0.08 -0.09 -0.01 0.00 -0.02 0.01 -0.01 0.00 44 1 0.00 0.03 0.04 -0.01 0.00 -0.03 0.00 0.00 -0.02 45 1 -0.07 -0.05 -0.07 0.05 -0.03 -0.05 -0.02 0.02 0.01 28 29 30 A A A Frequencies -- 414.9753 418.0277 448.0007 Red. masses -- 3.1552 4.0862 2.6553 Frc consts -- 0.3201 0.4207 0.3140 IR Inten -- 14.3925 16.8393 28.4838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.02 0.01 0.15 -0.03 -0.04 0.15 0.04 2 6 -0.07 -0.01 0.00 0.03 0.17 -0.09 -0.11 -0.06 -0.01 3 1 -0.09 0.04 -0.01 0.04 0.21 -0.09 -0.14 -0.39 0.03 4 1 -0.05 -0.02 0.05 -0.05 0.17 -0.04 -0.18 0.00 -0.36 5 6 -0.02 -0.05 0.00 0.07 0.07 -0.01 -0.05 -0.08 0.06 6 1 -0.02 -0.07 0.00 0.15 0.12 -0.01 -0.07 -0.11 0.06 7 6 -0.02 -0.03 0.02 -0.13 -0.07 -0.03 0.03 -0.05 -0.02 8 1 -0.04 -0.03 0.02 -0.12 -0.18 0.01 0.05 -0.08 -0.02 9 6 -0.03 0.03 0.00 -0.08 -0.07 -0.08 0.04 0.02 -0.03 10 1 -0.03 0.04 0.00 -0.11 -0.16 -0.05 0.09 0.01 -0.04 11 6 -0.01 0.05 -0.01 -0.02 -0.02 -0.05 0.02 0.07 0.02 12 6 -0.08 0.01 -0.01 0.13 0.02 0.04 -0.04 0.05 -0.02 13 1 -0.08 0.11 -0.07 0.19 -0.17 0.13 -0.10 0.11 -0.04 14 6 0.04 -0.08 0.07 0.09 0.05 -0.04 -0.02 -0.01 -0.04 15 1 0.00 -0.17 0.10 0.09 0.05 -0.04 -0.02 -0.03 -0.01 16 6 0.16 -0.02 0.06 0.06 0.03 -0.02 -0.04 -0.02 -0.06 17 1 0.20 0.00 0.04 -0.01 0.01 0.00 -0.10 -0.06 -0.04 18 6 -0.09 0.10 0.06 0.05 0.03 -0.06 0.06 -0.07 -0.09 19 1 -0.40 0.00 0.16 0.05 0.02 -0.06 0.31 -0.07 -0.21 20 1 -0.11 0.39 -0.17 0.05 0.06 -0.04 0.09 -0.18 0.18 21 6 -0.09 0.03 0.07 0.02 -0.02 -0.03 -0.07 -0.01 -0.11 22 1 -0.12 0.03 0.09 0.00 -0.07 -0.02 -0.08 -0.06 -0.11 23 8 0.11 0.01 -0.01 0.13 0.06 0.09 0.03 0.04 0.02 24 1 -0.01 0.04 -0.01 -0.15 -0.07 -0.01 0.01 0.06 0.02 25 1 -0.12 -0.02 -0.01 -0.11 0.14 -0.06 -0.01 0.10 0.00 26 8 0.15 -0.07 -0.02 0.03 0.02 0.07 0.06 -0.06 0.00 27 6 -0.02 -0.06 0.03 -0.17 -0.09 0.07 0.02 0.01 0.00 28 1 0.06 -0.11 -0.01 -0.06 -0.05 0.14 -0.02 0.02 0.01 29 1 -0.05 -0.12 0.13 -0.15 -0.09 0.13 0.09 0.05 0.01 30 1 -0.05 -0.03 0.03 -0.30 -0.16 0.15 -0.02 0.04 0.01 31 6 0.08 0.05 0.01 0.02 0.01 -0.02 0.07 0.02 0.00 32 1 0.01 0.25 0.04 0.03 -0.05 -0.04 -0.02 0.22 -0.04 33 1 0.28 0.03 -0.01 -0.05 0.02 0.00 0.24 0.01 -0.06 34 1 0.08 0.06 0.01 0.04 0.02 -0.02 0.16 -0.03 -0.01 35 8 -0.05 0.04 0.00 -0.03 -0.01 0.04 -0.04 0.06 0.00 36 1 -0.09 0.10 0.05 -0.03 -0.04 0.13 -0.05 0.09 -0.04 37 17 0.03 0.01 -0.02 -0.04 -0.08 0.02 -0.01 -0.03 0.03 38 1 -0.19 -0.07 -0.05 0.21 0.16 0.16 -0.07 -0.01 -0.06 39 35 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 40 8 0.02 -0.03 -0.03 0.00 -0.03 0.01 0.00 0.02 0.04 41 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.02 -0.01 0.05 42 1 0.01 0.00 0.03 0.00 -0.01 0.03 0.01 0.00 0.04 43 1 -0.02 0.02 -0.02 0.01 0.04 -0.01 0.01 0.00 0.05 44 1 0.00 0.01 0.00 0.00 0.02 0.07 0.01 -0.01 0.04 45 1 0.05 -0.05 -0.05 -0.11 0.06 0.08 -0.03 0.05 0.08 31 32 33 A A A Frequencies -- 479.2443 497.5847 518.3918 Red. masses -- 3.4118 3.9080 2.4608 Frc consts -- 0.4617 0.5701 0.3896 IR Inten -- 5.7081 20.2644 3.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.12 0.06 0.08 -0.02 -0.01 0.02 0.04 2 6 0.03 -0.08 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 3 1 0.09 -0.36 0.09 0.00 0.08 -0.03 0.11 0.20 -0.03 4 1 0.13 -0.06 -0.23 -0.08 0.04 0.01 -0.10 -0.03 0.20 5 6 -0.12 0.09 -0.07 -0.03 0.00 -0.02 -0.02 -0.08 -0.11 6 1 -0.23 0.09 -0.06 -0.02 0.03 -0.02 -0.01 -0.02 -0.11 7 6 -0.03 0.02 0.02 0.13 -0.08 0.02 0.05 0.02 0.16 8 1 -0.06 0.06 0.02 0.23 -0.10 -0.01 0.09 0.06 0.13 9 6 -0.05 -0.05 0.06 0.01 -0.13 -0.01 -0.08 0.05 -0.01 10 1 -0.10 -0.05 0.07 -0.02 -0.20 0.01 -0.31 0.12 0.03 11 6 -0.03 0.02 -0.02 -0.04 0.06 -0.02 -0.06 -0.04 -0.13 12 6 -0.01 0.04 0.01 -0.09 0.09 0.01 0.01 -0.07 0.02 13 1 0.00 -0.01 0.04 -0.06 0.23 -0.09 0.11 -0.37 0.17 14 6 0.00 0.01 -0.02 0.01 0.00 0.14 -0.02 -0.03 -0.06 15 1 0.00 -0.02 0.00 -0.06 -0.09 0.14 0.00 -0.01 -0.05 16 6 0.02 0.01 -0.06 0.12 0.01 0.07 -0.02 0.01 -0.04 17 1 0.00 -0.01 -0.05 0.16 -0.04 0.08 -0.09 0.03 -0.03 18 6 0.05 0.00 -0.07 0.04 0.04 -0.04 0.00 0.01 -0.02 19 1 0.05 0.03 -0.05 -0.16 -0.03 0.02 0.04 0.02 -0.03 20 1 0.05 -0.02 -0.08 0.02 0.16 -0.22 0.01 0.00 0.03 21 6 0.08 -0.02 -0.02 0.09 0.01 -0.02 -0.02 0.00 0.00 22 1 0.14 -0.01 -0.07 0.08 -0.03 -0.03 0.00 0.00 -0.01 23 8 0.03 0.03 -0.02 0.05 0.09 -0.01 0.05 0.05 0.05 24 1 -0.03 0.04 -0.03 -0.11 0.08 -0.01 -0.09 -0.11 -0.10 25 1 0.15 -0.07 0.12 0.05 0.08 -0.03 -0.02 0.02 0.05 26 8 0.16 -0.01 -0.06 -0.15 -0.01 0.05 -0.03 -0.09 0.03 27 6 -0.01 -0.05 0.02 0.15 0.07 -0.06 0.07 0.02 -0.03 28 1 0.11 -0.10 -0.02 -0.11 0.09 -0.07 -0.12 -0.04 -0.13 29 1 -0.11 -0.16 0.09 0.23 0.18 -0.20 -0.02 0.01 -0.16 30 1 -0.01 -0.06 0.02 0.26 0.13 -0.12 0.33 0.10 -0.16 31 6 -0.18 0.16 0.00 -0.04 0.03 -0.01 0.00 0.01 0.01 32 1 -0.15 0.19 0.13 -0.04 0.02 -0.01 0.00 0.09 0.09 33 1 -0.08 0.12 0.07 -0.03 0.01 0.02 0.16 -0.05 0.11 34 1 -0.35 0.27 0.01 -0.05 0.06 0.00 -0.11 0.15 0.02 35 8 -0.02 -0.11 0.02 -0.07 -0.13 0.06 0.01 0.06 -0.01 36 1 -0.08 -0.04 0.08 -0.10 -0.07 0.03 0.05 -0.02 0.00 37 17 0.00 0.01 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 38 1 0.01 0.07 0.04 -0.25 -0.03 -0.06 0.08 0.18 0.24 39 35 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 0.01 40 8 -0.01 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 42 1 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 43 1 0.00 -0.04 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 -0.02 -0.03 -0.01 0.01 0.02 0.00 0.00 0.01 45 1 0.05 -0.02 -0.02 -0.13 0.10 0.10 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 555.6720 574.9409 581.3306 Red. masses -- 4.2119 3.3054 1.5927 Frc consts -- 0.7662 0.6438 0.3171 IR Inten -- 32.6976 0.6318 144.6220 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.08 0.00 0.05 -0.05 -0.03 0.07 2 6 -0.02 -0.04 0.03 -0.01 -0.01 0.04 0.04 0.01 -0.02 3 1 -0.01 -0.08 0.04 -0.04 -0.19 0.06 0.15 0.07 -0.02 4 1 -0.05 -0.03 -0.02 0.02 0.01 -0.14 0.04 0.01 0.05 5 6 -0.03 -0.04 -0.01 0.07 0.02 0.07 0.03 0.02 -0.05 6 1 -0.07 -0.07 -0.01 0.07 -0.09 0.06 0.07 0.07 -0.05 7 6 -0.02 0.07 0.07 -0.03 0.16 0.00 0.01 -0.05 0.00 8 1 -0.04 0.14 0.05 -0.05 0.31 -0.04 0.03 -0.10 0.01 9 6 -0.05 0.07 0.01 -0.10 -0.02 0.10 0.02 -0.02 -0.03 10 1 -0.17 0.15 0.03 -0.23 -0.02 0.13 0.05 -0.04 -0.04 11 6 -0.03 -0.06 -0.05 -0.05 -0.01 -0.04 0.01 0.03 0.00 12 6 0.13 0.03 -0.02 -0.01 0.01 0.01 0.01 0.06 0.00 13 1 0.37 0.15 -0.19 0.03 -0.09 0.05 0.01 0.14 -0.06 14 6 0.11 0.18 0.28 0.02 -0.01 0.00 0.03 0.02 0.03 15 1 0.09 0.29 0.16 0.01 -0.06 0.02 0.02 0.00 0.04 16 6 0.02 0.01 0.20 0.07 0.02 -0.03 0.00 -0.03 -0.01 17 1 0.15 -0.19 0.24 0.04 0.01 -0.02 -0.01 -0.08 0.01 18 6 0.02 -0.07 -0.03 0.02 0.06 -0.05 -0.01 -0.05 -0.02 19 1 0.10 -0.18 -0.14 0.15 0.01 -0.14 0.07 -0.06 -0.06 20 1 0.03 -0.17 0.06 0.06 0.11 0.16 0.00 -0.06 0.09 21 6 0.00 0.01 -0.11 -0.14 0.02 -0.06 -0.06 -0.05 -0.01 22 1 0.00 -0.02 -0.12 -0.14 -0.02 -0.07 -0.02 -0.03 -0.04 23 8 -0.08 -0.04 0.00 0.07 0.03 0.01 0.01 0.01 0.00 24 1 -0.03 -0.10 -0.03 -0.05 -0.02 -0.04 -0.03 0.04 0.01 25 1 0.11 0.00 -0.02 -0.05 -0.01 0.04 -0.08 -0.05 0.05 26 8 0.05 -0.03 -0.04 -0.05 0.10 -0.11 -0.02 -0.01 0.05 27 6 -0.01 0.00 0.00 0.06 0.02 -0.01 -0.01 0.00 0.00 28 1 0.03 -0.06 -0.05 0.26 -0.05 -0.06 -0.08 0.02 0.02 29 1 -0.12 -0.09 -0.01 -0.16 -0.16 0.02 0.05 0.05 -0.02 30 1 0.10 0.00 -0.04 0.17 -0.05 -0.03 -0.03 0.01 0.00 31 6 0.00 0.00 0.00 0.10 -0.10 0.02 0.00 0.00 0.00 32 1 -0.01 0.06 0.02 0.11 -0.18 -0.04 0.04 -0.05 0.04 33 1 0.08 -0.02 0.02 -0.05 -0.03 -0.09 -0.02 -0.01 0.04 34 1 -0.02 0.02 0.01 0.20 -0.25 0.01 -0.07 0.06 0.01 35 8 0.04 0.07 -0.04 0.01 -0.16 0.02 -0.02 0.01 0.01 36 1 0.08 -0.01 -0.01 -0.03 -0.13 0.09 -0.01 0.01 -0.01 37 17 0.00 -0.02 0.02 0.01 -0.01 0.00 0.01 0.03 -0.01 38 1 0.03 -0.08 -0.09 0.00 0.08 0.08 -0.04 -0.02 -0.06 39 35 -0.03 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.01 0.01 -0.01 0.01 0.01 -0.06 0.02 0.03 41 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 42 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.07 -0.04 43 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 44 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.07 -0.04 0.01 45 1 -0.05 0.06 0.05 0.17 -0.16 -0.13 0.56 -0.52 -0.42 37 38 39 A A A Frequencies -- 622.8056 652.9676 694.2643 Red. masses -- 1.9143 3.9137 3.4433 Frc consts -- 0.4375 0.9832 0.9779 IR Inten -- 72.5268 19.8296 9.5117 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.10 0.00 -0.03 0.05 -0.02 -0.01 0.04 2 6 -0.06 0.02 -0.01 0.08 -0.04 0.03 0.01 0.02 0.00 3 1 -0.20 -0.04 -0.01 0.23 0.05 0.02 0.02 -0.10 0.02 4 1 -0.10 0.03 -0.08 0.11 -0.05 0.11 0.03 0.03 -0.11 5 6 -0.05 -0.03 0.06 0.04 0.03 -0.07 0.02 0.03 0.01 6 1 -0.07 -0.08 0.05 0.03 0.11 -0.07 0.02 0.01 0.00 7 6 -0.01 0.02 0.00 0.01 -0.05 -0.01 0.00 -0.03 -0.03 8 1 -0.01 0.05 -0.01 0.01 -0.12 0.01 -0.10 0.01 0.00 9 6 -0.01 0.02 0.02 0.05 0.01 -0.03 0.14 0.01 0.08 10 1 -0.01 0.04 0.01 0.14 0.01 -0.05 0.19 0.00 0.07 11 6 0.00 -0.04 0.01 0.02 -0.08 0.06 0.12 0.04 -0.14 12 6 -0.02 -0.06 0.00 -0.10 -0.11 0.04 0.00 -0.17 -0.06 13 1 -0.02 -0.13 0.05 -0.13 -0.08 0.03 0.14 -0.48 0.08 14 6 -0.05 0.00 -0.02 -0.11 0.00 0.06 -0.04 -0.07 0.07 15 1 -0.04 0.04 -0.03 -0.11 -0.02 0.07 0.02 0.11 -0.01 16 6 0.00 0.06 0.04 0.05 0.14 0.03 -0.02 0.02 0.12 17 1 0.02 0.11 0.02 0.12 0.17 0.01 -0.02 -0.05 0.14 18 6 0.04 0.06 0.00 0.06 0.23 -0.09 -0.01 -0.04 0.00 19 1 -0.10 0.07 0.08 0.32 0.13 -0.28 -0.08 -0.12 -0.02 20 1 0.02 0.06 -0.18 0.12 0.22 0.26 -0.02 -0.01 -0.05 21 6 0.14 0.03 0.01 -0.13 0.14 -0.14 -0.03 -0.01 -0.03 22 1 0.11 0.00 0.03 -0.10 0.02 -0.21 -0.01 -0.01 -0.04 23 8 -0.02 -0.01 0.01 -0.02 -0.09 -0.01 -0.06 0.23 -0.04 24 1 0.03 -0.05 0.01 0.05 -0.08 0.05 0.39 -0.01 -0.19 25 1 0.07 0.02 -0.14 0.15 -0.08 0.03 -0.03 0.04 0.08 26 8 0.01 -0.01 -0.03 0.01 -0.01 0.05 0.00 0.01 -0.02 27 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.06 -0.02 0.01 28 1 0.04 -0.01 -0.01 -0.09 0.02 0.03 -0.08 0.02 0.05 29 1 -0.02 -0.02 0.01 0.06 0.05 0.00 0.06 0.05 0.06 30 1 0.01 0.00 0.00 -0.10 0.00 0.02 -0.20 0.00 0.05 31 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 0.00 0.00 32 1 -0.06 0.10 -0.06 0.05 -0.08 0.08 0.02 -0.03 0.00 33 1 0.05 0.01 -0.04 -0.06 0.00 0.06 -0.03 0.01 -0.01 34 1 0.09 -0.04 -0.01 -0.17 0.10 0.00 0.01 -0.02 0.00 35 8 0.01 0.01 -0.01 0.01 0.05 -0.01 -0.04 -0.05 0.02 36 1 0.02 0.00 0.00 0.03 0.03 -0.03 -0.12 0.16 -0.13 37 17 -0.02 -0.04 0.01 0.00 -0.08 0.01 0.00 0.01 0.00 38 1 0.04 0.00 0.04 -0.04 -0.13 0.01 -0.10 0.13 0.25 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.06 0.00 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 41 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.02 0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 43 1 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 44 1 0.07 -0.03 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 45 1 0.52 -0.50 -0.38 0.00 0.01 0.01 0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 743.4754 801.0223 824.4963 Red. masses -- 4.6558 4.3638 2.3125 Frc consts -- 1.5163 1.6497 0.9262 IR Inten -- 23.5929 15.9675 21.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.10 -0.09 -0.03 0.10 0.01 -0.05 -0.05 2 6 0.05 -0.08 0.05 -0.02 0.06 0.00 0.09 0.18 0.09 3 1 0.05 0.01 0.03 0.05 -0.11 0.03 0.00 -0.39 0.16 4 1 0.07 -0.08 0.08 -0.03 0.08 -0.14 0.26 0.24 -0.49 5 6 0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 0.05 0.04 6 1 -0.04 0.04 -0.02 0.00 0.00 -0.02 -0.09 -0.14 0.02 7 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.04 -0.09 0.09 8 1 0.03 -0.01 0.00 0.04 -0.04 0.00 0.12 0.01 0.02 9 6 -0.03 -0.02 -0.02 -0.06 -0.01 -0.03 0.00 0.00 0.00 10 1 -0.05 -0.04 -0.01 -0.01 0.01 -0.04 -0.06 0.06 0.01 11 6 -0.02 0.11 -0.02 -0.06 0.01 0.10 -0.01 -0.01 0.00 12 6 0.05 0.09 -0.04 0.02 0.01 -0.02 -0.01 0.02 0.00 13 1 -0.09 0.02 0.07 -0.19 -0.04 0.11 0.00 0.01 0.00 14 6 0.14 -0.15 -0.19 0.08 -0.11 -0.19 0.00 0.01 0.00 15 1 0.10 -0.08 -0.30 0.04 0.01 -0.35 -0.01 -0.01 0.01 16 6 0.00 -0.05 0.15 0.14 0.07 0.23 0.00 0.00 -0.01 17 1 -0.01 0.06 0.11 0.11 0.14 0.22 0.00 0.01 -0.01 18 6 -0.13 -0.08 0.15 0.14 0.03 -0.08 -0.02 0.00 0.02 19 1 -0.08 -0.28 0.01 -0.17 -0.15 -0.03 0.01 0.01 0.01 20 1 -0.12 -0.07 0.22 0.12 0.18 -0.31 -0.02 0.01 0.06 21 6 -0.08 0.26 -0.14 0.01 -0.19 -0.06 -0.03 0.00 0.00 22 1 -0.10 0.22 -0.13 0.04 -0.19 -0.09 -0.05 -0.01 0.01 23 8 -0.04 0.03 0.00 -0.19 -0.01 -0.02 0.02 -0.02 0.01 24 1 -0.09 0.14 -0.01 -0.13 0.03 0.11 -0.03 -0.02 0.01 25 1 0.39 -0.05 -0.13 -0.22 0.03 0.14 -0.01 -0.11 -0.10 26 8 0.01 0.00 0.01 0.00 -0.01 0.01 -0.04 -0.07 -0.12 27 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.03 -0.05 0.04 28 1 0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.41 -0.08 -0.05 29 1 -0.02 -0.01 -0.01 0.00 0.00 -0.02 0.06 0.08 -0.12 30 1 0.04 0.00 -0.01 0.06 0.00 -0.01 0.15 0.13 -0.09 31 6 -0.03 0.02 -0.01 0.02 -0.03 0.00 -0.01 0.01 0.01 32 1 0.02 -0.05 0.05 0.02 0.01 0.02 -0.01 -0.01 -0.03 33 1 -0.07 0.02 0.02 0.08 -0.04 0.03 -0.07 0.05 -0.06 34 1 -0.12 0.06 -0.01 0.02 0.01 0.01 0.05 -0.07 0.00 35 8 -0.01 -0.01 0.01 0.01 0.04 -0.02 0.00 0.04 -0.01 36 1 -0.01 -0.02 0.02 0.05 -0.07 0.06 0.01 0.01 -0.02 37 17 -0.01 -0.07 0.04 0.01 0.04 -0.01 0.00 0.00 0.00 38 1 0.03 0.14 0.02 0.17 0.04 -0.04 0.00 0.02 0.00 39 35 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 40 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 42 1 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 43 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 44 1 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 45 1 0.14 -0.13 -0.08 -0.09 0.08 0.04 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 848.2807 889.6682 897.5534 Red. masses -- 3.3282 1.7887 1.9293 Frc consts -- 1.4110 0.8341 0.9157 IR Inten -- 29.2268 31.7802 1.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 -0.01 -0.04 0.02 -0.03 -0.02 2 6 0.01 -0.03 0.01 -0.03 0.06 0.10 0.06 0.08 0.00 3 1 0.03 0.05 -0.01 -0.03 -0.26 0.14 0.08 -0.08 0.02 4 1 0.01 -0.04 0.06 -0.02 0.10 -0.24 0.10 0.10 -0.16 5 6 0.01 0.01 0.00 -0.02 -0.01 -0.10 -0.03 -0.04 0.01 6 1 0.01 0.02 0.00 -0.27 0.14 -0.08 -0.04 -0.03 0.01 7 6 0.00 -0.02 -0.02 -0.02 0.04 -0.01 -0.06 -0.04 -0.07 8 1 -0.06 -0.02 0.00 -0.02 -0.02 0.01 -0.32 -0.08 0.04 9 6 0.03 0.02 0.04 0.00 -0.02 -0.03 -0.05 0.06 0.09 10 1 0.04 0.02 0.03 0.04 -0.04 -0.04 -0.08 0.10 0.09 11 6 0.00 0.00 -0.04 0.01 -0.02 0.04 -0.04 0.01 -0.02 12 6 -0.13 0.07 -0.07 0.03 -0.03 0.01 -0.02 0.00 -0.02 13 1 -0.14 -0.31 0.18 0.00 0.05 -0.03 0.04 -0.11 0.02 14 6 -0.16 0.20 -0.08 -0.06 0.03 0.00 0.07 -0.01 0.01 15 1 -0.13 0.33 -0.13 -0.04 0.05 0.02 0.07 -0.02 0.02 16 6 0.07 0.03 0.12 0.00 -0.02 -0.03 0.00 0.00 -0.01 17 1 0.24 0.06 0.07 0.01 0.00 -0.04 -0.02 -0.03 0.01 18 6 -0.01 -0.12 0.07 0.04 -0.05 0.02 -0.04 0.03 -0.01 19 1 -0.20 -0.27 0.07 -0.16 -0.07 0.11 0.13 0.08 -0.06 20 1 -0.04 -0.06 -0.10 0.01 0.06 -0.19 -0.02 -0.04 0.16 21 6 -0.04 -0.07 -0.07 -0.01 0.04 -0.01 0.00 -0.01 0.01 22 1 -0.05 -0.04 -0.05 -0.07 0.09 0.06 0.03 -0.05 -0.02 23 8 0.15 -0.13 -0.01 0.01 0.04 -0.02 0.00 -0.02 0.02 24 1 0.10 -0.04 -0.04 -0.01 0.01 0.03 0.04 -0.03 -0.02 25 1 0.01 -0.02 -0.04 0.04 -0.06 -0.07 -0.03 -0.05 -0.04 26 8 -0.01 0.01 0.00 -0.01 0.02 0.07 -0.02 -0.04 0.06 27 6 0.01 -0.01 -0.01 0.00 0.03 -0.01 0.11 0.02 -0.09 28 1 0.01 0.03 0.03 0.16 0.02 0.01 0.38 0.19 0.13 29 1 0.10 0.05 0.03 -0.09 -0.06 0.04 0.39 0.13 0.16 30 1 -0.10 0.00 0.03 -0.02 -0.06 0.02 -0.35 -0.07 0.13 31 6 0.00 0.01 0.00 0.07 -0.08 -0.05 -0.03 -0.02 -0.01 32 1 0.02 -0.03 0.01 0.20 -0.09 0.26 -0.11 0.15 -0.03 33 1 -0.04 0.02 -0.01 0.28 -0.24 0.27 0.15 -0.07 0.04 34 1 -0.02 0.00 0.00 -0.29 0.26 0.00 0.01 0.08 0.00 35 8 0.00 -0.02 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 36 1 -0.03 0.05 -0.05 0.00 -0.03 0.03 0.00 0.01 -0.01 37 17 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.19 0.42 0.16 0.11 -0.09 -0.08 -0.06 0.10 0.08 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 45 1 -0.02 0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 919.2589 929.1841 942.3386 Red. masses -- 2.4408 2.2764 2.2060 Frc consts -- 1.2152 1.1580 1.1542 IR Inten -- 20.7338 16.2545 17.4990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.07 -0.01 0.04 -0.04 -0.10 0.09 2 6 -0.05 0.01 0.03 -0.08 -0.04 0.02 0.04 0.10 -0.08 3 1 -0.13 -0.06 0.03 -0.11 0.01 0.01 0.18 0.04 -0.07 4 1 -0.05 0.02 -0.05 -0.10 -0.04 0.08 0.13 0.09 -0.07 5 6 -0.02 0.01 -0.04 0.05 0.07 -0.02 -0.07 -0.05 0.01 6 1 -0.17 0.10 -0.03 0.03 0.09 -0.02 0.14 -0.09 0.00 7 6 0.04 0.04 0.01 0.02 -0.07 0.00 0.00 0.06 0.00 8 1 0.07 0.07 -0.01 -0.13 -0.01 0.04 0.07 0.04 -0.02 9 6 0.10 -0.02 -0.01 0.00 0.03 0.08 0.05 -0.03 -0.03 10 1 0.10 -0.06 0.00 -0.07 0.11 0.08 0.11 -0.06 -0.04 11 6 0.02 0.01 -0.11 -0.05 -0.04 -0.02 0.02 -0.02 -0.01 12 6 -0.08 0.12 -0.03 0.00 0.08 -0.04 -0.02 0.07 -0.03 13 1 0.03 -0.11 0.07 0.13 -0.09 0.01 0.02 -0.06 0.03 14 6 0.10 -0.06 0.01 0.01 0.01 0.01 -0.03 0.01 0.00 15 1 0.01 -0.19 0.02 -0.02 -0.14 0.09 -0.06 -0.07 0.03 16 6 -0.02 0.03 0.03 0.02 -0.06 -0.06 0.02 -0.04 -0.01 17 1 -0.08 0.02 0.05 -0.10 -0.10 -0.02 -0.02 -0.08 0.02 18 6 -0.05 0.07 -0.03 0.11 -0.04 -0.05 0.04 -0.04 -0.04 19 1 0.22 0.17 -0.10 -0.16 -0.05 0.08 -0.06 -0.11 -0.03 20 1 -0.02 -0.15 0.19 0.08 0.10 -0.35 0.02 -0.04 -0.18 21 6 0.06 -0.05 0.03 0.02 0.13 0.03 0.02 0.16 0.01 22 1 0.08 -0.14 -0.02 -0.03 0.24 0.12 0.10 0.26 -0.03 23 8 -0.03 -0.11 0.07 -0.07 -0.02 0.05 -0.02 -0.02 0.01 24 1 0.08 -0.11 -0.08 0.01 -0.15 0.01 0.05 -0.09 0.00 25 1 -0.02 -0.03 -0.05 -0.04 -0.01 0.04 -0.09 -0.12 0.08 26 8 0.01 0.05 0.01 0.01 0.00 -0.04 0.00 0.01 0.03 27 6 -0.07 -0.01 0.02 0.02 -0.06 -0.02 -0.04 0.03 0.01 28 1 -0.11 -0.05 -0.02 -0.18 0.06 0.08 0.08 -0.04 -0.05 29 1 -0.15 -0.06 -0.02 0.35 0.17 0.02 -0.24 -0.11 -0.01 30 1 0.01 -0.01 -0.02 -0.21 0.06 0.03 0.10 -0.04 -0.02 31 6 0.06 -0.05 -0.03 0.05 0.03 0.00 -0.05 -0.06 0.04 32 1 0.14 -0.08 0.16 0.20 -0.24 0.09 -0.30 0.35 -0.21 33 1 0.16 -0.14 0.15 -0.20 0.08 -0.02 0.29 -0.08 -0.05 34 1 -0.16 0.13 0.00 -0.10 -0.05 0.00 0.32 -0.05 0.02 35 8 -0.01 -0.02 0.01 0.01 0.02 -0.02 0.00 0.00 0.00 36 1 -0.04 0.11 -0.10 0.01 0.04 -0.05 -0.01 0.03 -0.02 37 17 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 38 1 -0.34 0.35 0.24 0.03 0.20 0.07 0.03 0.18 0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 43 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 45 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 49 50 51 A A A Frequencies -- 961.3716 985.5908 1003.8287 Red. masses -- 2.5403 2.2091 2.2062 Frc consts -- 1.3833 1.2643 1.3098 IR Inten -- 28.6534 27.4002 85.7654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.07 0.02 0.04 -0.05 -0.05 0.03 -0.05 2 6 -0.09 0.03 -0.03 0.03 -0.02 0.03 0.06 -0.02 0.06 3 1 -0.14 0.01 -0.02 0.04 -0.03 0.03 0.15 -0.05 0.07 4 1 -0.05 0.03 0.00 0.00 -0.02 0.00 0.08 -0.01 -0.05 5 6 0.00 0.06 -0.02 0.02 -0.02 0.01 0.04 -0.04 0.00 6 1 -0.01 0.08 -0.02 -0.01 -0.03 0.01 0.05 -0.11 0.00 7 6 -0.01 -0.04 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 8 1 0.01 -0.05 0.00 0.15 -0.07 -0.06 -0.07 -0.03 0.04 9 6 -0.05 0.02 -0.01 -0.02 -0.02 -0.03 0.04 -0.01 -0.02 10 1 -0.07 0.01 0.00 0.20 -0.04 -0.07 -0.02 -0.06 0.00 11 6 0.00 0.09 0.01 -0.02 0.03 0.11 0.05 0.07 -0.10 12 6 -0.03 -0.12 0.04 -0.12 -0.08 -0.09 0.02 0.00 0.05 13 1 -0.24 0.03 0.03 -0.22 -0.39 0.16 0.02 0.18 -0.06 14 6 0.07 0.04 -0.03 0.13 0.09 0.02 0.01 -0.01 -0.01 15 1 0.16 0.41 -0.23 0.31 0.32 0.02 -0.01 0.14 -0.15 16 6 -0.06 0.03 0.09 0.05 -0.07 -0.07 -0.10 0.02 0.05 17 1 0.01 -0.09 0.10 0.01 -0.26 0.01 -0.23 0.04 0.07 18 6 -0.05 -0.01 -0.09 0.01 -0.01 -0.04 0.12 0.00 -0.06 19 1 0.17 0.01 -0.18 0.03 0.06 -0.01 -0.14 0.04 0.09 20 1 -0.05 -0.39 0.02 0.03 0.11 0.03 0.08 0.05 -0.35 21 6 0.10 0.12 0.06 -0.04 0.02 0.07 -0.05 0.01 0.04 22 1 0.20 0.10 -0.03 -0.11 0.02 0.14 -0.22 0.05 0.21 23 8 0.10 -0.03 -0.05 -0.06 0.02 0.01 0.02 -0.08 0.03 24 1 -0.06 0.24 -0.02 0.08 -0.05 0.11 0.01 0.10 -0.10 25 1 -0.17 -0.12 0.04 0.04 0.05 -0.05 -0.10 -0.05 -0.13 26 8 0.00 0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.06 0.01 27 6 0.03 -0.02 0.01 0.00 0.04 0.03 0.01 0.07 -0.02 28 1 -0.09 0.00 0.00 0.07 -0.06 -0.07 0.33 0.03 -0.01 29 1 0.11 0.06 -0.03 -0.22 -0.10 -0.04 -0.18 -0.11 0.07 30 1 0.03 0.04 -0.01 0.22 -0.02 -0.04 0.04 -0.10 0.02 31 6 0.05 -0.02 0.00 -0.02 0.03 -0.01 -0.03 0.07 0.00 32 1 0.11 -0.11 0.06 0.02 -0.03 0.01 0.01 -0.07 -0.04 33 1 0.00 -0.02 0.03 -0.08 0.04 -0.01 -0.21 0.13 -0.09 34 1 -0.01 -0.02 0.01 -0.07 0.02 -0.01 -0.03 -0.05 -0.01 35 8 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 36 1 0.00 -0.06 0.04 0.02 -0.06 0.06 -0.04 0.07 -0.05 37 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.14 -0.21 -0.02 -0.04 0.23 0.18 -0.33 -0.12 0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 41 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 42 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.02 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 44 1 -0.02 0.01 -0.03 0.00 0.00 0.01 -0.01 0.01 -0.02 45 1 -0.03 0.02 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 1012.1335 1032.1364 1043.4435 Red. masses -- 1.8551 2.9997 5.3982 Frc consts -- 1.1197 1.8828 3.4629 IR Inten -- 18.9895 61.6134 111.1864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.08 -0.07 0.00 0.01 0.05 2 6 0.07 -0.05 -0.02 0.08 -0.07 0.02 -0.06 0.01 -0.01 3 1 0.15 0.09 -0.03 0.10 0.05 0.00 0.08 -0.05 0.00 4 1 0.20 -0.06 0.07 0.16 -0.07 0.05 -0.25 0.03 -0.05 5 6 -0.06 0.00 0.01 -0.02 -0.02 0.03 0.02 -0.02 -0.04 6 1 -0.08 0.06 0.02 -0.13 0.01 0.04 0.16 -0.03 -0.04 7 6 0.06 0.01 -0.02 0.02 0.01 -0.01 0.02 0.02 0.01 8 1 0.04 0.08 -0.04 0.03 0.04 -0.03 -0.03 0.04 0.02 9 6 0.00 0.04 0.02 -0.02 0.01 0.01 0.02 0.00 0.00 10 1 -0.11 0.04 0.05 -0.04 0.02 0.01 -0.02 0.01 0.01 11 6 -0.03 0.03 -0.03 -0.02 0.02 0.02 0.00 -0.06 -0.01 12 6 -0.02 -0.05 0.05 0.07 0.04 -0.06 -0.05 -0.02 0.06 13 1 -0.08 0.08 -0.01 0.08 -0.04 -0.01 -0.08 0.08 0.01 14 6 0.07 0.04 -0.02 -0.12 -0.05 -0.01 0.08 0.04 -0.02 15 1 0.13 0.23 -0.10 -0.20 -0.12 -0.03 0.09 0.05 -0.02 16 6 -0.03 -0.01 -0.02 0.02 -0.05 0.11 0.01 0.04 -0.06 17 1 -0.10 0.02 -0.01 0.01 -0.28 0.18 0.05 0.20 -0.12 18 6 0.07 0.00 0.01 -0.02 0.01 -0.17 -0.01 -0.03 0.09 19 1 -0.13 0.02 0.12 0.17 0.02 -0.26 -0.09 -0.04 0.13 20 1 0.05 0.16 -0.16 0.03 -0.09 0.13 -0.03 0.01 -0.05 21 6 -0.05 -0.02 -0.01 -0.03 0.04 0.19 0.03 -0.03 -0.11 22 1 -0.15 0.03 0.09 -0.11 -0.16 0.22 0.09 0.02 -0.15 23 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.01 0.00 24 1 -0.12 0.06 -0.02 -0.03 0.05 0.01 -0.04 -0.07 0.00 25 1 0.06 0.06 -0.01 -0.13 0.05 -0.13 0.07 0.04 0.08 26 8 0.02 0.09 -0.01 0.01 0.04 -0.01 0.01 0.02 0.01 27 6 -0.03 -0.09 0.02 0.00 -0.04 0.01 -0.02 -0.02 -0.01 28 1 -0.37 -0.02 0.04 -0.17 -0.02 0.01 -0.02 0.02 0.03 29 1 0.23 0.14 -0.06 0.09 0.06 -0.04 0.04 0.02 0.02 30 1 -0.13 0.10 -0.01 -0.02 0.05 -0.01 -0.10 -0.01 0.02 31 6 -0.02 -0.09 0.00 -0.02 -0.02 -0.02 0.00 0.02 0.02 32 1 -0.15 0.23 -0.02 -0.03 0.06 0.04 -0.01 -0.02 -0.06 33 1 0.33 -0.18 0.10 0.10 -0.08 0.07 -0.09 0.07 -0.08 34 1 0.09 0.09 0.01 -0.06 0.09 -0.01 0.07 -0.09 0.01 35 8 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 -0.01 0.02 -0.05 0.00 -0.02 0.01 0.00 0.02 -0.03 37 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.23 -0.15 0.02 0.44 0.07 -0.14 -0.29 -0.09 0.07 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 -0.01 0.04 -0.05 0.09 0.13 -0.14 0.30 41 6 0.00 -0.01 0.01 -0.05 0.05 -0.11 -0.15 0.17 -0.34 42 1 0.01 0.01 0.00 -0.04 0.03 -0.04 -0.14 0.06 -0.16 43 1 0.01 0.01 -0.01 -0.03 0.03 -0.09 -0.12 0.02 -0.18 44 1 0.02 -0.01 0.03 -0.02 0.05 -0.06 -0.12 0.16 -0.26 45 1 0.02 0.00 0.02 0.04 -0.08 0.02 -0.01 -0.18 -0.02 55 56 57 A A A Frequencies -- 1069.1252 1077.8572 1090.1813 Red. masses -- 3.2784 2.1641 1.8591 Frc consts -- 2.2078 1.4813 1.3018 IR Inten -- 63.3791 127.9254 28.1823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.07 -0.05 0.01 0.01 0.01 0.01 2 6 0.00 -0.01 -0.06 -0.07 0.05 0.00 0.03 -0.01 -0.05 3 1 -0.07 0.13 -0.08 -0.09 -0.09 0.02 -0.16 0.11 -0.07 4 1 0.21 -0.03 0.07 -0.31 0.07 -0.07 0.28 -0.03 0.07 5 6 -0.07 0.09 0.04 0.04 -0.05 -0.05 -0.06 0.07 0.06 6 1 -0.15 0.16 0.04 0.17 -0.09 -0.06 -0.24 0.10 0.07 7 6 -0.10 -0.10 -0.01 0.04 0.04 0.00 0.01 -0.02 0.03 8 1 0.08 -0.19 -0.05 0.00 0.06 0.01 -0.08 0.02 0.06 9 6 -0.08 0.03 -0.01 0.08 0.05 -0.02 0.09 -0.06 0.05 10 1 0.06 -0.01 -0.04 -0.01 -0.02 0.01 0.01 -0.11 0.08 11 6 0.04 0.24 -0.02 -0.08 0.11 -0.06 -0.06 -0.03 -0.06 12 6 0.08 -0.05 -0.10 0.04 -0.06 0.00 -0.01 -0.02 0.06 13 1 0.20 -0.20 -0.06 -0.01 0.02 -0.03 -0.04 0.12 -0.02 14 6 -0.08 -0.04 0.08 -0.06 0.03 -0.02 -0.01 0.05 -0.05 15 1 0.07 0.03 0.19 0.02 0.21 -0.06 -0.02 0.11 -0.11 16 6 -0.03 -0.04 -0.04 0.06 -0.10 -0.01 0.07 -0.04 -0.02 17 1 -0.14 0.06 -0.04 -0.06 -0.19 0.05 0.06 -0.08 0.00 18 6 0.04 0.06 0.07 0.00 0.04 0.00 -0.02 -0.01 -0.01 19 1 -0.06 0.05 0.12 0.04 -0.02 -0.05 0.03 -0.08 -0.07 20 1 0.04 0.23 -0.01 0.05 0.31 0.21 0.01 0.10 0.12 21 6 0.02 -0.03 -0.10 -0.01 -0.01 0.03 0.01 0.02 0.02 22 1 0.08 0.04 -0.13 0.07 -0.07 -0.06 0.08 -0.01 -0.06 23 8 -0.03 -0.10 0.07 -0.05 -0.04 0.06 -0.03 0.01 0.02 24 1 0.19 0.21 -0.03 -0.31 0.11 -0.01 -0.21 0.00 -0.04 25 1 -0.02 0.09 0.12 0.22 -0.19 -0.08 -0.07 0.18 0.14 26 8 0.00 -0.01 -0.04 0.00 0.01 0.03 -0.02 -0.06 -0.03 27 6 0.07 0.04 0.04 -0.03 -0.02 -0.01 -0.02 0.05 -0.03 28 1 0.04 -0.05 -0.07 -0.03 0.01 0.03 0.22 0.03 0.00 29 1 -0.07 -0.02 -0.08 0.02 0.00 0.02 -0.16 -0.10 0.08 30 1 0.34 0.05 -0.07 -0.12 -0.01 0.02 -0.03 -0.10 0.03 31 6 0.04 -0.05 0.00 -0.01 0.03 0.01 0.04 -0.02 -0.01 32 1 0.07 -0.03 0.08 -0.03 0.00 -0.06 0.11 -0.09 0.09 33 1 0.12 -0.10 0.09 -0.09 0.07 -0.07 0.02 -0.05 0.07 34 1 0.01 0.02 0.01 0.02 -0.04 0.00 -0.05 0.01 0.00 35 8 -0.01 -0.02 0.01 0.00 -0.05 0.04 0.01 0.04 -0.02 36 1 0.00 -0.09 0.09 -0.08 0.21 -0.20 -0.05 0.25 -0.21 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.21 0.09 -0.01 0.22 -0.15 -0.13 -0.02 -0.16 -0.07 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.02 -0.02 0.05 0.00 0.01 0.00 0.00 0.00 0.00 41 6 -0.03 0.02 -0.05 0.01 0.01 0.01 -0.03 -0.02 -0.02 42 1 -0.02 0.03 -0.04 -0.01 -0.07 0.03 0.01 0.14 -0.08 43 1 -0.02 0.03 -0.05 0.01 -0.07 0.09 0.00 0.13 -0.16 44 1 0.00 0.02 0.00 -0.06 0.02 -0.11 0.13 -0.05 0.21 45 1 0.02 -0.02 0.05 -0.08 0.02 -0.11 0.16 -0.02 0.24 58 59 60 A A A Frequencies -- 1105.2136 1113.4132 1116.4205 Red. masses -- 1.4066 1.8256 2.5718 Frc consts -- 1.0123 1.3334 1.8886 IR Inten -- 17.5055 136.1965 2.2874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.10 -0.03 0.02 0.01 0.03 -0.02 2 6 0.00 0.01 0.04 -0.08 0.04 -0.03 0.00 -0.03 0.01 3 1 0.05 -0.09 0.05 -0.13 -0.03 -0.02 0.12 0.06 0.00 4 1 -0.02 0.01 -0.04 -0.17 0.03 0.01 0.19 -0.04 0.01 5 6 0.03 -0.04 -0.03 0.00 0.03 -0.04 -0.12 0.08 -0.07 6 1 0.07 -0.10 -0.04 0.11 0.06 -0.04 -0.13 0.04 -0.08 7 6 0.01 0.03 0.01 -0.01 -0.02 0.01 -0.03 -0.03 0.19 8 1 0.00 0.01 0.02 -0.01 -0.02 0.02 -0.25 -0.07 0.28 9 6 0.01 0.07 -0.07 -0.05 -0.07 0.03 0.05 0.03 -0.17 10 1 -0.01 0.10 -0.07 -0.05 -0.04 0.02 -0.07 0.19 -0.17 11 6 0.00 0.03 0.01 0.07 -0.03 0.01 0.07 -0.02 0.02 12 6 0.00 -0.01 -0.02 0.00 0.05 0.00 -0.02 0.01 -0.01 13 1 -0.01 -0.04 0.01 -0.03 0.05 0.02 -0.17 -0.02 0.07 14 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.01 15 1 0.02 -0.05 0.07 -0.05 0.14 -0.15 0.03 0.01 0.04 16 6 0.01 0.02 -0.01 -0.07 -0.06 0.05 0.01 -0.01 0.00 17 1 0.03 0.05 -0.03 -0.15 -0.20 0.11 0.03 -0.08 0.02 18 6 -0.01 0.00 0.01 0.05 0.03 -0.02 -0.01 0.00 -0.01 19 1 0.01 0.02 0.00 -0.03 0.02 0.01 0.02 0.02 -0.01 20 1 -0.03 -0.13 -0.05 0.08 0.34 0.11 0.00 0.04 0.05 21 6 0.02 0.01 -0.01 -0.07 -0.03 0.04 0.00 -0.01 0.02 22 1 0.01 0.01 0.01 -0.02 -0.05 0.00 -0.05 -0.05 0.05 23 8 -0.01 -0.02 0.01 0.03 0.00 -0.03 -0.03 0.02 0.00 24 1 -0.04 0.02 0.02 0.22 -0.02 -0.03 -0.06 -0.08 0.06 25 1 -0.09 0.09 0.07 0.42 -0.16 -0.03 0.14 0.00 -0.04 26 8 0.01 0.01 0.02 0.00 0.02 -0.01 0.01 0.03 -0.06 27 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.07 28 1 -0.05 0.01 0.02 0.01 0.01 0.01 0.24 0.13 0.10 29 1 0.07 0.03 0.00 0.03 0.01 0.01 0.13 0.01 0.16 30 1 -0.06 0.02 0.00 -0.02 -0.01 0.01 -0.24 -0.10 0.07 31 6 -0.01 0.02 0.01 0.00 -0.02 0.02 0.06 -0.03 0.09 32 1 -0.03 0.00 -0.05 -0.04 0.05 -0.04 0.02 -0.10 -0.09 33 1 -0.06 0.05 -0.05 0.07 -0.02 -0.02 0.00 0.04 -0.09 34 1 0.02 -0.03 0.00 0.09 -0.03 0.01 0.29 -0.27 0.06 35 8 0.00 -0.05 0.04 -0.01 0.05 -0.04 -0.02 -0.05 0.06 36 1 -0.01 -0.03 0.01 0.06 -0.17 0.16 0.00 -0.11 0.10 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 0.02 -0.01 -0.17 0.07 0.07 0.03 0.06 0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 41 6 -0.06 -0.05 -0.02 -0.04 -0.02 -0.02 0.02 0.01 0.01 42 1 0.02 0.28 -0.17 0.00 0.15 -0.11 0.00 -0.08 0.05 43 1 0.05 0.23 -0.28 0.04 0.11 -0.14 -0.01 -0.06 0.08 44 1 0.26 -0.12 0.42 0.13 -0.06 0.20 -0.07 0.03 -0.11 45 1 0.31 0.00 0.48 0.15 0.01 0.25 -0.07 -0.01 -0.13 61 62 63 A A A Frequencies -- 1126.4850 1135.7036 1141.1449 Red. masses -- 3.0269 2.7312 2.1577 Frc consts -- 2.2631 2.0755 1.6555 IR Inten -- 111.0254 89.4892 15.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.04 -0.01 0.00 -0.01 -0.05 -0.01 0.01 2 6 0.03 0.05 -0.09 0.02 0.00 0.00 0.05 0.01 -0.01 3 1 -0.31 0.10 -0.11 -0.11 -0.02 0.00 -0.05 0.02 -0.02 4 1 0.04 0.03 0.04 -0.03 0.00 0.00 0.11 0.00 -0.01 5 6 0.01 0.00 0.12 0.04 -0.08 0.03 -0.01 -0.06 0.04 6 1 -0.19 0.01 0.13 -0.03 -0.11 0.04 -0.16 -0.12 0.04 7 6 -0.06 0.06 -0.06 0.04 -0.02 0.03 0.16 0.06 0.01 8 1 -0.01 0.05 -0.08 0.02 0.00 0.03 0.14 0.08 0.02 9 6 0.00 0.20 -0.13 -0.08 -0.05 -0.01 -0.03 -0.02 0.00 10 1 0.07 0.28 -0.16 -0.33 0.08 0.02 -0.21 0.10 0.02 11 6 0.05 -0.09 0.00 0.18 0.06 -0.07 0.02 0.00 0.04 12 6 -0.01 0.04 0.05 0.00 -0.02 0.07 0.01 0.03 -0.05 13 1 0.06 0.11 -0.03 -0.13 0.17 0.01 -0.16 -0.05 0.08 14 6 0.01 0.02 -0.04 -0.06 0.05 -0.03 -0.01 -0.03 0.03 15 1 -0.13 -0.01 -0.16 -0.06 0.08 -0.04 0.10 0.16 0.00 16 6 -0.01 -0.03 0.02 0.16 0.00 -0.06 -0.10 -0.09 0.03 17 1 -0.06 -0.08 0.05 0.11 0.04 -0.05 -0.13 -0.21 0.07 18 6 0.02 -0.01 -0.02 -0.05 -0.05 -0.02 0.03 0.08 0.06 19 1 -0.04 -0.10 -0.04 0.03 -0.19 -0.14 0.00 0.06 0.06 20 1 0.05 0.24 0.08 -0.02 -0.02 0.11 0.05 0.28 0.09 21 6 -0.06 0.01 0.03 0.02 0.03 0.04 0.05 0.00 -0.08 22 1 0.07 0.05 -0.08 0.09 -0.02 -0.04 0.14 0.07 -0.15 23 8 -0.01 0.01 -0.03 -0.11 -0.02 0.10 0.04 0.00 -0.04 24 1 0.12 -0.20 0.02 0.37 -0.03 -0.08 -0.03 0.10 0.01 25 1 0.03 0.02 0.08 -0.16 0.10 0.05 -0.36 0.18 0.12 26 8 -0.01 -0.12 0.01 0.00 0.06 -0.02 -0.02 -0.02 0.01 27 6 0.03 -0.01 0.03 -0.02 -0.01 -0.02 -0.08 -0.02 -0.06 28 1 -0.10 -0.03 -0.02 0.02 0.02 0.02 0.07 0.05 0.05 29 1 0.06 0.06 -0.09 0.04 0.00 0.04 -0.05 -0.06 0.12 30 1 0.12 0.10 -0.05 -0.12 -0.05 0.03 -0.35 -0.14 0.08 31 6 0.01 0.02 -0.07 -0.03 0.02 -0.04 0.01 0.04 -0.02 32 1 0.13 -0.07 0.16 -0.01 0.03 0.04 0.08 -0.09 0.05 33 1 -0.06 -0.03 0.12 -0.01 -0.02 0.04 -0.11 0.04 0.01 34 1 -0.26 0.15 -0.04 -0.15 0.12 -0.03 -0.13 0.01 -0.02 35 8 0.00 -0.12 0.09 -0.03 0.03 -0.03 -0.01 0.01 -0.01 36 1 -0.02 -0.08 0.05 0.10 -0.36 0.32 0.04 -0.14 0.11 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.26 0.00 0.08 -0.22 -0.11 0.05 0.12 0.13 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 42 1 0.00 -0.03 0.02 0.00 -0.03 0.03 0.00 -0.03 0.02 43 1 -0.02 -0.02 0.02 -0.01 -0.02 0.02 -0.03 -0.01 0.01 44 1 -0.04 0.02 -0.05 -0.02 0.01 -0.02 -0.02 0.01 -0.02 45 1 -0.03 -0.01 -0.05 -0.02 -0.01 -0.05 -0.03 0.00 -0.04 64 65 66 A A A Frequencies -- 1152.6499 1158.8452 1171.8210 Red. masses -- 2.1008 2.2219 1.8402 Frc consts -- 1.6445 1.7580 1.4888 IR Inten -- 80.1992 27.4535 9.5507 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 0.00 0.00 0.02 0.05 -0.02 0.03 2 6 -0.03 0.02 -0.04 -0.03 -0.02 0.02 0.01 0.04 -0.05 3 1 -0.13 0.04 -0.04 -0.34 -0.04 0.01 -0.14 0.04 -0.06 4 1 0.02 0.01 0.03 -0.05 -0.02 0.06 0.00 0.03 0.01 5 6 0.01 0.08 0.02 0.18 0.00 0.07 -0.01 -0.02 0.05 6 1 0.05 0.12 0.02 0.28 0.04 0.07 -0.10 -0.03 0.05 7 6 0.17 -0.01 -0.03 -0.03 -0.08 0.12 -0.06 0.13 0.02 8 1 0.34 -0.11 -0.06 -0.17 -0.07 0.17 -0.30 0.36 0.04 9 6 -0.04 0.06 0.02 0.05 -0.01 -0.05 0.04 -0.12 -0.04 10 1 -0.17 0.16 0.04 -0.01 0.06 -0.05 -0.10 -0.22 0.00 11 6 -0.01 0.04 0.01 -0.01 -0.02 0.01 0.04 0.04 -0.01 12 6 0.00 -0.03 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.04 13 1 -0.02 -0.06 0.01 -0.08 -0.04 0.04 -0.34 -0.05 0.13 14 6 0.02 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.03 0.05 15 1 0.05 -0.15 0.16 0.04 -0.02 0.05 0.21 0.00 0.24 16 6 0.02 0.10 -0.01 -0.03 0.00 0.01 -0.01 0.06 -0.01 17 1 0.03 0.21 -0.05 -0.02 -0.02 0.01 0.00 0.11 -0.03 18 6 0.00 -0.05 -0.04 0.01 0.01 0.00 0.01 -0.03 -0.02 19 1 -0.03 0.04 0.03 -0.01 0.05 0.04 -0.03 0.05 0.05 20 1 -0.03 -0.28 -0.18 0.00 -0.01 -0.03 -0.01 -0.15 -0.13 21 6 -0.08 -0.01 0.04 0.00 0.00 -0.01 -0.06 -0.01 0.01 22 1 -0.15 0.04 0.13 0.00 0.06 0.00 -0.07 0.11 0.05 23 8 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.01 -0.02 0.01 24 1 0.00 0.05 0.01 -0.15 0.02 0.03 -0.18 0.13 0.01 25 1 0.40 -0.10 -0.01 -0.03 0.12 0.12 0.14 -0.02 0.04 26 8 -0.03 -0.08 -0.01 -0.02 0.06 -0.09 0.00 -0.05 0.02 27 6 -0.09 0.03 -0.06 0.01 0.03 -0.02 0.04 -0.05 0.00 28 1 0.19 0.02 -0.01 0.17 0.04 0.02 -0.18 0.04 0.07 29 1 -0.21 -0.13 0.11 -0.03 -0.04 0.08 0.24 0.11 -0.03 30 1 -0.25 -0.19 0.08 0.00 -0.07 0.02 -0.08 0.13 -0.02 31 6 0.00 -0.02 0.00 -0.11 -0.05 -0.09 0.01 0.02 -0.02 32 1 -0.01 0.03 0.02 -0.21 0.35 0.05 0.06 -0.05 0.05 33 1 0.06 -0.03 0.02 0.28 -0.17 0.11 -0.07 0.01 0.03 34 1 0.03 0.03 0.00 -0.16 0.39 -0.06 -0.11 0.03 -0.01 35 8 0.00 -0.02 0.01 0.00 0.00 0.02 -0.01 0.03 -0.02 36 1 0.01 -0.05 0.03 -0.03 0.09 -0.07 0.01 -0.01 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.13 0.00 -0.03 0.09 0.04 -0.02 0.21 0.06 -0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 41 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 42 1 0.01 0.01 0.02 0.01 -0.02 0.06 0.01 0.00 0.04 43 1 -0.01 0.01 -0.02 -0.05 0.02 -0.03 -0.03 0.02 -0.03 44 1 -0.01 0.01 0.00 -0.03 0.03 0.00 -0.02 0.02 0.01 45 1 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1178.3191 1186.9812 1209.5786 Red. masses -- 3.2158 1.2777 1.4020 Frc consts -- 2.6307 1.0607 1.2085 IR Inten -- 276.6405 4.4393 3.1909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.04 0.01 -0.01 -0.01 0.01 0.00 0.00 2 6 -0.05 -0.07 0.12 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.06 -0.04 0.12 -0.05 -0.02 0.01 -0.12 0.00 0.00 4 1 0.12 -0.06 0.00 0.03 0.02 -0.02 0.05 0.00 0.01 5 6 0.10 0.21 -0.04 -0.01 -0.01 -0.03 0.01 0.00 0.00 6 1 0.37 0.34 -0.05 -0.01 -0.05 -0.03 -0.02 -0.02 0.00 7 6 0.00 0.13 -0.08 0.00 0.00 -0.01 0.03 0.06 0.05 8 1 -0.05 0.25 -0.10 0.02 -0.03 -0.01 -0.04 0.13 0.05 9 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 -0.05 -0.02 10 1 -0.09 -0.04 -0.01 0.03 -0.01 0.00 0.33 0.05 -0.11 11 6 0.06 0.00 -0.02 -0.01 0.00 0.00 -0.08 0.05 0.07 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.01 -0.03 13 1 -0.16 0.06 0.05 0.06 0.00 -0.02 0.55 -0.12 -0.19 14 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 15 1 0.03 0.12 -0.03 -0.05 0.00 -0.05 0.01 0.22 -0.15 16 6 0.03 -0.06 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.02 17 1 0.05 -0.15 0.02 0.01 -0.02 0.01 0.11 0.17 -0.09 18 6 -0.02 0.03 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 19 1 0.06 0.03 -0.02 0.01 0.03 0.00 0.00 -0.07 -0.05 20 1 -0.01 0.05 0.10 0.00 -0.02 0.01 -0.01 -0.05 -0.01 21 6 0.09 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.02 22 1 -0.02 -0.15 0.04 -0.02 0.07 0.04 0.01 -0.05 -0.01 23 8 -0.03 0.01 0.02 0.00 -0.01 -0.01 0.02 -0.02 -0.01 24 1 0.06 -0.01 -0.02 0.03 0.03 -0.02 -0.05 0.00 0.08 25 1 -0.09 0.10 0.00 0.08 0.19 0.17 -0.01 0.09 0.07 26 8 -0.03 -0.21 0.03 0.00 0.01 0.01 -0.01 -0.02 0.00 27 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 28 1 -0.10 0.00 0.01 -0.01 0.00 0.00 -0.03 0.05 0.05 29 1 0.09 0.06 -0.05 0.00 0.00 -0.01 0.09 0.02 0.04 30 1 -0.06 0.07 -0.01 0.01 0.01 0.00 -0.14 -0.01 0.02 31 6 -0.05 -0.06 0.04 0.01 0.01 0.01 -0.01 0.00 0.00 32 1 -0.20 0.23 -0.09 0.00 -0.03 -0.03 -0.02 0.02 -0.01 33 1 0.24 -0.07 -0.05 -0.02 0.02 -0.03 0.01 0.00 -0.01 34 1 0.27 0.05 0.03 0.03 -0.05 0.01 0.00 0.01 0.00 35 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 36 1 0.03 -0.10 0.07 0.00 0.00 0.00 0.05 -0.16 0.14 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.43 0.06 0.16 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 -0.04 0.03 0.03 0.00 -0.01 0.00 41 6 0.01 0.00 -0.01 0.09 -0.07 -0.07 0.00 0.01 0.00 42 1 0.02 -0.03 0.07 0.19 -0.11 0.59 -0.01 0.00 -0.04 43 1 -0.05 0.01 -0.03 -0.42 0.25 -0.39 0.02 -0.03 0.04 44 1 -0.03 0.03 -0.01 -0.21 0.20 0.11 0.01 -0.01 -0.02 45 1 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 70 71 72 A A A Frequencies -- 1217.8835 1236.2669 1246.3662 Red. masses -- 1.1460 1.3713 1.2534 Frc consts -- 1.0015 1.2348 1.1472 IR Inten -- 3.1458 36.8402 3.6742 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.01 2 6 -0.01 0.02 0.02 0.00 0.00 0.01 -0.01 0.01 -0.03 3 1 -0.19 -0.05 0.02 -0.07 -0.02 0.01 0.33 0.00 -0.01 4 1 0.12 0.02 -0.04 0.04 0.00 -0.01 -0.12 0.02 0.00 5 6 0.00 -0.01 -0.05 0.00 0.00 -0.03 -0.02 -0.01 0.06 6 1 0.01 -0.09 -0.06 -0.01 -0.04 -0.03 0.06 0.08 0.06 7 6 -0.01 0.01 -0.01 -0.01 -0.03 -0.03 0.00 -0.01 0.00 8 1 0.02 -0.03 -0.01 0.05 -0.12 -0.03 -0.02 0.03 -0.01 9 6 -0.01 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 -0.01 10 1 0.01 -0.04 0.01 -0.25 -0.08 0.09 -0.13 0.01 0.02 11 6 0.00 0.00 -0.02 0.02 -0.05 0.02 0.02 0.00 0.01 12 6 -0.01 0.00 0.01 0.06 0.06 -0.01 0.03 0.02 -0.01 13 1 0.00 0.00 0.00 -0.15 0.08 0.07 -0.03 0.01 0.02 14 6 0.01 0.02 0.00 -0.08 -0.08 0.01 -0.04 -0.04 0.02 15 1 -0.16 -0.08 -0.11 0.50 0.43 0.22 -0.15 0.26 -0.34 16 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.03 -0.04 -0.02 17 1 0.01 -0.10 0.04 0.14 0.13 -0.09 0.29 -0.23 -0.02 18 6 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.05 0.01 19 1 0.02 0.13 0.05 -0.01 -0.13 -0.08 0.10 0.35 0.13 20 1 -0.01 -0.09 -0.03 0.00 0.01 0.01 -0.06 -0.29 -0.12 21 6 -0.02 -0.01 0.00 -0.01 0.02 0.03 0.01 -0.03 -0.05 22 1 -0.07 0.20 0.11 0.00 -0.14 -0.02 -0.13 0.27 0.17 23 8 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 24 1 0.06 0.12 -0.07 -0.10 -0.11 0.06 -0.06 -0.12 0.06 25 1 0.16 0.59 0.50 0.03 0.18 0.15 0.21 -0.07 -0.01 26 8 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 27 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 28 1 -0.02 -0.01 0.00 0.02 -0.03 -0.03 0.01 0.00 -0.01 29 1 0.01 0.01 -0.02 -0.05 -0.01 -0.03 -0.02 -0.01 0.00 30 1 0.02 0.02 -0.01 0.07 0.00 -0.01 0.01 -0.01 0.00 31 6 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.03 32 1 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 0.05 -0.01 0.06 33 1 -0.01 0.03 -0.05 0.00 0.01 -0.02 -0.03 -0.02 0.06 34 1 0.05 -0.05 0.01 0.03 -0.03 0.01 -0.08 0.04 -0.02 35 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.01 -0.01 -0.06 0.22 -0.20 -0.01 0.04 -0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.07 -0.02 -0.03 -0.23 0.11 0.11 -0.09 0.04 0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 41 6 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.01 -0.14 -0.01 -0.01 -0.01 0.00 0.02 0.00 43 1 0.11 -0.13 0.17 0.01 -0.03 0.03 0.02 0.00 -0.01 44 1 0.04 -0.04 -0.05 0.00 0.00 -0.01 0.01 -0.01 0.02 45 1 -0.03 -0.04 -0.10 -0.01 -0.01 -0.02 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1259.7623 1269.7530 1277.7509 Red. masses -- 1.2601 1.1611 1.2931 Frc consts -- 1.1782 1.1029 1.2439 IR Inten -- 45.2412 1.7674 0.3534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 0.04 0.04 0.07 0.00 -0.01 2 6 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.04 -0.03 0.02 3 1 0.16 -0.01 0.00 -0.47 0.08 -0.03 -0.24 0.00 0.00 4 1 -0.04 0.02 -0.01 0.63 -0.05 0.03 -0.29 -0.01 0.01 5 6 -0.01 -0.01 0.02 0.03 -0.03 -0.05 0.01 0.03 -0.05 6 1 0.05 0.05 0.02 0.01 -0.28 -0.07 -0.22 0.10 -0.03 7 6 0.00 -0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.02 8 1 -0.07 0.08 -0.02 0.01 -0.06 0.00 -0.06 0.00 0.00 9 6 0.04 0.00 0.04 0.00 0.01 0.02 0.01 0.01 0.02 10 1 0.40 0.43 -0.13 0.09 0.02 -0.01 0.05 0.15 -0.02 11 6 -0.05 -0.04 -0.08 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 12 6 0.00 0.03 0.04 0.00 0.01 0.01 0.02 0.01 -0.01 13 1 -0.11 0.10 0.03 -0.05 0.03 0.02 -0.10 0.02 0.04 14 6 -0.03 -0.02 -0.03 -0.01 -0.02 0.00 -0.01 -0.03 0.02 15 1 0.35 0.13 0.26 0.02 0.09 -0.05 0.01 0.11 -0.07 16 6 0.00 -0.02 0.02 0.01 -0.01 0.00 0.02 0.03 0.00 17 1 0.02 -0.03 0.02 0.14 -0.09 -0.01 0.03 0.04 -0.01 18 6 0.00 0.02 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.03 19 1 0.02 0.04 0.00 0.02 0.14 0.07 0.01 0.13 0.05 20 1 -0.01 -0.09 -0.04 -0.01 -0.10 -0.04 0.00 0.06 0.07 21 6 0.01 0.00 0.00 0.01 -0.02 -0.02 -0.05 -0.04 -0.01 22 1 -0.07 -0.05 0.06 -0.01 0.05 0.01 0.14 0.61 0.00 23 8 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 24 1 -0.03 0.11 -0.13 0.02 -0.10 0.01 -0.09 0.01 -0.01 25 1 0.14 0.08 0.09 0.10 -0.29 -0.22 -0.45 -0.06 -0.14 26 8 0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.00 0.01 27 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 28 1 0.02 -0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.03 -0.03 29 1 -0.04 0.00 -0.01 0.01 0.01 -0.02 -0.04 -0.01 -0.01 30 1 0.07 -0.02 0.00 0.02 0.01 -0.01 0.05 -0.01 0.00 31 6 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.04 32 1 0.02 -0.01 0.02 -0.01 -0.03 -0.05 -0.07 0.04 -0.07 33 1 -0.02 -0.01 0.02 0.01 0.02 -0.04 0.04 0.02 -0.07 34 1 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.13 -0.05 0.03 35 8 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.08 -0.34 0.32 0.01 -0.05 0.05 0.02 -0.08 0.08 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 38 1 0.12 -0.05 -0.08 0.05 -0.02 -0.03 0.00 0.01 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 41 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 43 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.02 -0.02 44 1 0.00 0.00 0.01 -0.02 0.01 -0.04 0.01 -0.01 0.01 45 1 0.00 0.00 -0.01 0.01 0.01 0.03 0.00 0.01 -0.01 76 77 78 A A A Frequencies -- 1287.9878 1304.2796 1314.0948 Red. masses -- 1.3270 1.2735 1.3908 Frc consts -- 1.2970 1.2764 1.4150 IR Inten -- 32.2157 15.3095 9.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.01 -0.02 2 6 0.00 0.00 0.00 -0.05 0.00 0.02 -0.04 0.00 0.01 3 1 0.07 0.01 0.00 0.17 0.02 0.02 0.22 0.02 0.02 4 1 -0.05 0.00 0.00 0.31 -0.01 -0.04 0.15 -0.01 -0.04 5 6 0.00 0.01 0.02 -0.02 -0.02 0.01 -0.02 0.00 0.03 6 1 0.02 -0.03 0.01 0.25 0.02 0.00 0.23 -0.10 0.01 7 6 -0.01 0.05 0.05 0.01 -0.04 -0.03 -0.02 0.04 0.04 8 1 0.18 -0.16 0.04 -0.17 0.22 -0.05 0.24 -0.22 0.02 9 6 -0.04 0.00 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.02 10 1 0.12 -0.30 0.00 -0.25 0.17 0.03 0.33 -0.14 -0.04 11 6 -0.01 0.01 0.00 0.02 0.01 0.03 -0.03 -0.03 -0.03 12 6 -0.04 0.00 0.06 0.01 -0.02 -0.02 0.01 0.03 -0.01 13 1 0.25 0.06 -0.10 0.09 -0.05 -0.04 -0.24 0.03 0.10 14 6 -0.03 0.02 -0.08 -0.01 0.03 -0.03 0.02 -0.06 0.08 15 1 0.37 -0.03 0.39 0.03 -0.15 0.17 -0.11 0.21 -0.28 16 6 0.02 -0.02 0.05 0.02 0.02 0.02 0.00 0.05 -0.04 17 1 -0.09 -0.09 0.10 -0.22 0.06 0.07 -0.08 0.24 -0.08 18 6 -0.02 0.02 -0.01 -0.03 -0.03 -0.03 -0.02 -0.05 -0.03 19 1 0.04 0.15 0.04 0.01 -0.06 -0.07 -0.01 -0.15 -0.09 20 1 -0.01 -0.04 0.05 0.02 0.22 0.19 0.03 0.27 0.15 21 6 0.00 -0.04 -0.02 0.03 -0.05 0.01 0.02 -0.02 0.03 22 1 0.01 0.40 0.10 0.15 0.44 0.04 0.17 0.23 -0.04 23 8 0.00 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.01 24 1 0.34 -0.11 -0.03 -0.24 0.02 0.08 0.09 0.08 -0.09 25 1 0.00 -0.04 -0.04 0.19 -0.01 -0.01 0.10 0.02 0.00 26 8 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 27 6 0.00 -0.02 -0.03 0.00 0.02 0.02 0.00 -0.02 -0.03 28 1 -0.01 0.06 0.07 0.00 -0.05 -0.05 0.00 0.06 0.06 29 1 0.08 0.01 0.04 -0.06 -0.01 -0.03 0.08 0.01 0.03 30 1 -0.11 0.02 0.00 0.07 -0.01 0.00 -0.07 0.02 -0.01 31 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.03 32 1 0.01 0.01 0.02 0.04 -0.04 0.02 0.05 -0.02 0.06 33 1 0.00 -0.01 0.02 -0.01 -0.01 0.04 0.00 -0.03 0.06 34 1 -0.02 0.02 -0.01 -0.06 0.01 -0.02 -0.06 0.03 -0.02 35 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 0.13 -0.12 0.01 -0.03 0.03 0.00 0.01 -0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 -0.07 -0.03 -0.20 0.03 0.08 0.16 0.02 -0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 43 1 0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 44 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1330.8671 1351.8668 1365.6875 Red. masses -- 1.3528 1.3028 1.2084 Frc consts -- 1.4117 1.4028 1.3279 IR Inten -- 11.8643 17.6541 32.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 -0.02 2 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 0.00 0.01 3 1 -0.01 -0.01 0.00 0.05 0.01 0.02 -0.04 -0.03 0.02 4 1 0.04 0.00 0.00 0.08 0.00 -0.05 0.12 -0.01 0.01 5 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.05 -0.01 6 1 0.00 0.08 0.00 0.20 0.11 0.00 0.07 0.40 0.02 7 6 0.01 -0.03 -0.02 0.00 -0.02 0.00 -0.04 -0.04 0.03 8 1 -0.17 0.21 -0.03 -0.02 0.18 -0.05 0.31 0.39 -0.24 9 6 0.02 -0.02 -0.03 0.00 -0.02 -0.02 -0.02 0.00 0.00 10 1 -0.22 0.09 0.01 -0.09 0.06 -0.02 0.11 0.03 -0.04 11 6 0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 12 6 -0.12 0.03 0.06 -0.03 0.00 0.02 0.03 0.00 0.00 13 1 0.37 0.02 -0.13 0.11 -0.01 -0.05 -0.11 0.02 0.05 14 6 0.03 -0.07 0.04 0.03 0.00 -0.02 -0.01 0.00 0.00 15 1 0.11 0.36 -0.22 0.04 -0.07 0.04 -0.01 0.00 0.00 16 6 0.02 0.01 -0.02 -0.11 -0.03 0.01 0.04 0.02 -0.01 17 1 -0.27 0.21 -0.01 0.77 0.02 -0.22 -0.20 -0.14 0.11 18 6 -0.01 -0.02 0.00 0.04 0.02 -0.02 0.02 0.00 0.02 19 1 0.01 0.02 0.01 -0.03 -0.12 -0.07 -0.01 0.16 0.13 20 1 0.00 0.01 0.00 0.04 0.08 -0.02 -0.01 -0.17 -0.10 21 6 0.00 0.01 0.00 -0.04 -0.01 0.04 -0.05 0.01 0.02 22 1 0.01 -0.04 -0.02 0.21 0.12 -0.16 0.29 -0.06 -0.32 23 8 0.00 0.00 -0.02 -0.01 0.01 0.04 0.00 0.00 -0.01 24 1 0.19 -0.27 0.05 0.20 0.09 -0.07 0.07 -0.07 0.00 25 1 0.01 0.03 0.03 -0.06 0.02 -0.01 -0.03 0.03 -0.01 26 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 27 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 28 1 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.09 0.04 0.04 29 1 -0.05 -0.01 -0.02 -0.01 0.00 0.01 0.10 0.03 0.06 30 1 0.04 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.02 31 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 32 1 0.00 -0.01 -0.01 0.02 -0.03 0.01 -0.02 0.00 -0.06 33 1 -0.01 0.01 -0.01 0.00 -0.01 0.03 -0.03 0.03 -0.02 34 1 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 0.01 35 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 36 1 -0.01 0.02 -0.01 -0.01 0.06 -0.05 -0.02 0.09 -0.07 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.47 -0.02 -0.16 0.12 -0.02 -0.04 -0.08 -0.01 0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 42 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 43 1 0.00 0.00 0.01 -0.01 0.00 0.00 -0.07 -0.03 0.05 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.07 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.02 0.16 82 83 84 A A A Frequencies -- 1366.2150 1376.1350 1381.3236 Red. masses -- 1.2705 1.2796 1.3480 Frc consts -- 1.3972 1.4277 1.5154 IR Inten -- 5.7017 40.4613 2.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.02 0.00 -0.01 0.05 -0.02 0.03 2 6 -0.01 -0.02 0.02 0.01 -0.01 0.02 0.02 0.01 0.00 3 1 0.09 0.04 0.02 -0.09 0.10 0.00 -0.16 -0.06 0.01 4 1 -0.03 0.00 -0.06 0.02 0.01 -0.10 -0.01 0.00 0.05 5 6 -0.06 0.05 0.01 -0.04 0.00 0.00 -0.08 0.00 0.00 6 1 0.36 -0.33 -0.03 0.23 0.01 -0.01 0.43 -0.04 -0.02 7 6 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.01 8 1 -0.20 -0.32 0.18 0.10 0.08 -0.06 0.14 0.12 -0.09 9 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 10 1 -0.07 -0.02 0.04 0.01 0.01 0.00 -0.04 0.20 -0.05 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.01 -0.03 -0.04 0.01 0.01 0.02 -0.01 0.00 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 0.03 0.02 0.01 -0.01 0.01 -0.01 0.02 0.00 0.02 16 6 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.04 0.01 17 1 -0.09 -0.14 0.08 -0.11 -0.03 0.03 0.07 -0.01 0.01 18 6 0.02 -0.01 0.01 0.01 0.02 0.02 -0.03 -0.09 -0.03 19 1 -0.01 0.22 0.17 -0.02 -0.05 -0.01 0.04 0.35 0.20 20 1 -0.01 -0.18 -0.12 -0.01 -0.14 -0.07 0.02 0.27 0.16 21 6 -0.07 0.01 0.03 -0.02 0.00 0.01 0.04 0.04 -0.05 22 1 0.30 -0.09 -0.35 0.07 -0.04 -0.09 -0.35 -0.19 0.24 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 24 1 -0.11 0.00 0.03 -0.01 -0.09 0.03 0.09 0.13 -0.05 25 1 -0.17 0.07 0.00 -0.06 0.02 -0.01 -0.29 -0.02 0.00 26 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 28 1 -0.07 -0.03 -0.02 0.03 0.01 0.01 0.02 0.02 0.02 29 1 -0.07 -0.03 -0.04 0.03 0.01 0.02 0.02 0.00 0.02 30 1 0.00 0.02 0.02 0.00 0.00 -0.01 -0.02 0.00 -0.01 31 6 0.00 0.00 -0.04 0.01 0.01 -0.01 0.01 0.01 -0.03 32 1 0.09 -0.06 0.10 0.03 -0.03 0.02 0.07 -0.06 0.05 33 1 0.06 -0.07 0.11 0.02 -0.02 0.05 0.02 -0.05 0.11 34 1 0.00 -0.02 -0.03 -0.02 -0.04 -0.01 -0.04 -0.06 -0.03 35 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 36 1 0.02 -0.08 0.07 0.00 0.00 0.00 -0.02 0.11 -0.09 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 -0.01 -0.01 0.05 0.04 0.03 0.00 0.00 0.00 41 6 0.02 0.02 0.00 -0.07 -0.08 0.01 0.00 0.00 0.00 42 1 -0.01 -0.07 -0.01 0.03 0.26 -0.05 0.00 -0.01 0.01 43 1 -0.06 -0.02 0.03 0.13 0.14 -0.20 0.00 0.00 0.01 44 1 -0.03 0.03 -0.05 0.11 -0.13 0.26 0.00 0.00 -0.01 45 1 0.08 -0.02 0.12 -0.39 0.08 -0.63 0.02 0.00 0.02 85 86 87 A A A Frequencies -- 1386.0220 1388.0189 1396.9573 Red. masses -- 1.2778 1.3784 1.3134 Frc consts -- 1.4462 1.5646 1.5101 IR Inten -- 18.4789 11.9216 3.1482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 3 1 0.10 0.04 -0.01 0.13 0.03 -0.01 -0.01 0.01 -0.01 4 1 0.01 -0.01 -0.02 0.06 0.00 -0.03 -0.07 0.00 0.01 5 6 0.04 0.01 0.00 0.05 -0.02 0.00 0.01 0.03 0.00 6 1 -0.24 -0.14 0.00 -0.29 0.14 0.02 -0.05 -0.19 -0.01 7 6 0.00 0.02 -0.02 0.01 0.00 0.00 -0.08 0.02 0.01 8 1 -0.09 -0.09 0.05 -0.07 -0.03 0.04 0.48 -0.10 -0.16 9 6 -0.03 -0.09 -0.03 0.00 0.05 0.01 0.04 -0.03 0.02 10 1 -0.10 0.50 -0.13 0.04 -0.26 0.06 -0.21 0.24 0.03 11 6 -0.04 -0.03 0.02 0.04 -0.03 0.00 0.07 -0.04 0.01 12 6 0.02 0.01 -0.01 -0.03 0.01 0.00 -0.07 0.01 0.00 13 1 -0.04 -0.02 0.03 0.18 -0.03 -0.06 0.29 -0.04 -0.12 14 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 15 1 -0.01 0.02 -0.02 0.07 0.02 0.02 0.04 0.07 -0.03 16 6 0.03 0.02 -0.01 0.00 0.07 0.00 0.01 0.00 -0.01 17 1 -0.09 -0.07 0.05 0.18 -0.19 0.05 -0.02 -0.07 0.01 18 6 0.00 -0.01 0.01 0.00 -0.11 -0.03 0.00 0.03 0.02 19 1 0.01 0.07 0.05 0.03 0.42 0.27 -0.01 -0.14 -0.07 20 1 0.00 -0.02 -0.02 0.04 0.28 0.12 -0.01 -0.08 -0.05 21 6 -0.01 0.00 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 22 1 0.14 -0.02 -0.13 0.15 -0.16 -0.18 0.02 0.06 0.00 23 8 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.01 24 1 0.37 0.33 -0.17 -0.18 0.23 -0.03 -0.32 0.38 -0.04 25 1 0.14 -0.04 -0.03 0.14 0.01 0.02 0.02 -0.05 -0.05 26 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 27 6 0.04 0.01 0.01 -0.02 0.00 0.01 -0.03 -0.03 -0.02 28 1 -0.15 0.00 -0.02 0.05 -0.02 -0.01 0.22 0.07 0.12 29 1 -0.12 -0.09 -0.04 0.02 0.03 0.00 0.19 0.12 0.01 30 1 -0.11 0.02 0.05 0.05 -0.01 -0.02 0.10 0.11 -0.12 31 6 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 32 1 -0.02 0.01 0.00 -0.06 0.06 -0.06 0.00 0.01 0.03 33 1 0.01 0.01 -0.05 -0.05 0.05 -0.09 0.01 -0.01 0.00 34 1 0.04 0.04 0.01 -0.01 0.05 0.02 0.02 0.03 0.00 35 8 0.03 0.00 0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 36 1 -0.05 0.28 -0.24 0.02 -0.09 0.08 0.00 -0.01 0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.07 -0.01 0.01 0.03 0.01 -0.02 0.07 0.05 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 41 6 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 42 1 0.00 0.04 -0.01 0.01 0.07 -0.02 0.00 -0.01 0.00 43 1 0.01 0.02 -0.03 0.02 0.04 -0.05 0.00 0.00 0.01 44 1 0.01 -0.02 0.03 0.03 -0.03 0.08 -0.01 0.01 -0.02 45 1 -0.05 0.01 -0.08 -0.11 0.02 -0.18 0.02 0.00 0.04 88 89 90 A A A Frequencies -- 1402.0210 1409.4085 1412.2886 Red. masses -- 1.2942 1.4610 1.3439 Frc consts -- 1.4989 1.7099 1.5793 IR Inten -- 7.1210 25.9934 23.8767 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 3 1 -0.13 -0.08 0.01 0.02 -0.03 0.00 0.05 0.07 -0.01 4 1 0.08 -0.01 0.08 0.05 -0.01 0.04 -0.05 0.00 -0.06 5 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.03 0.00 6 1 0.20 0.27 0.01 0.00 0.03 0.00 -0.05 -0.24 -0.01 7 6 0.05 -0.02 0.00 0.02 0.00 0.00 0.06 -0.02 -0.01 8 1 -0.27 0.06 0.09 -0.08 0.00 0.03 -0.24 0.15 0.05 9 6 -0.04 0.05 -0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.02 10 1 0.07 -0.27 0.01 -0.05 -0.09 0.02 0.02 -0.04 -0.03 11 6 0.02 -0.08 0.02 0.00 -0.04 0.01 -0.05 0.01 0.01 12 6 -0.02 0.02 -0.01 0.01 -0.01 -0.02 0.03 0.00 0.00 13 1 0.14 -0.06 -0.03 -0.06 0.04 -0.01 -0.07 -0.02 0.06 14 6 -0.01 -0.02 0.00 0.00 0.05 0.01 0.00 -0.01 0.00 15 1 0.03 0.09 -0.05 -0.05 0.00 0.00 0.00 -0.01 0.00 16 6 0.03 0.02 -0.03 0.03 -0.16 0.06 0.00 0.05 -0.02 17 1 -0.13 -0.18 0.07 -0.11 0.72 -0.20 0.00 -0.20 0.07 18 6 0.00 0.04 0.03 -0.01 0.01 -0.04 0.00 -0.01 0.01 19 1 -0.04 -0.24 -0.12 0.10 0.34 0.10 -0.02 -0.09 -0.02 20 1 -0.02 -0.15 -0.06 -0.01 -0.09 -0.05 0.00 0.02 0.01 21 6 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 22 1 -0.09 0.05 0.09 0.05 -0.03 -0.07 -0.01 0.00 0.02 23 8 -0.01 0.00 0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 24 1 0.05 0.60 -0.19 0.09 0.28 -0.10 0.26 -0.04 -0.04 25 1 -0.08 -0.09 -0.09 -0.01 -0.03 -0.04 0.02 0.00 0.01 26 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.00 0.02 0.01 -0.04 -0.01 0.01 -0.12 -0.03 0.02 28 1 -0.06 -0.05 -0.06 0.17 -0.02 0.03 0.47 -0.05 0.08 29 1 -0.06 -0.03 0.00 0.11 0.10 -0.01 0.31 0.29 0.00 30 1 0.00 -0.06 0.04 0.15 0.03 -0.08 0.42 0.07 -0.22 31 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 32 1 0.00 -0.02 -0.04 -0.02 0.03 -0.02 0.04 -0.04 0.07 33 1 -0.02 0.00 0.03 -0.04 0.01 -0.02 0.07 -0.03 0.05 34 1 -0.05 -0.05 0.00 -0.04 0.02 0.01 0.07 -0.02 -0.02 35 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 1 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.02 0.07 -0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.02 -0.02 -0.04 0.07 0.07 -0.04 -0.05 -0.03 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 43 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 44 1 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.01 0.00 0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 91 92 93 A A A Frequencies -- 1417.3490 1422.8415 1432.3635 Red. masses -- 1.2930 1.1193 1.3007 Frc consts -- 1.5304 1.3351 1.5723 IR Inten -- 18.4057 23.2840 8.5669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.02 0.02 -0.01 0.01 2 6 -0.01 0.00 -0.01 -0.04 -0.04 0.04 -0.03 0.01 0.01 3 1 0.03 0.04 -0.01 0.06 0.67 -0.08 -0.01 0.04 0.00 4 1 -0.04 0.00 -0.03 0.03 0.06 -0.67 0.17 0.01 -0.07 5 6 0.04 0.00 0.00 0.02 -0.01 0.01 0.02 -0.09 0.01 6 1 -0.16 -0.09 0.01 -0.05 0.01 0.01 0.01 0.59 0.04 7 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 0.08 -0.02 8 1 0.04 0.19 -0.08 0.02 0.07 -0.03 -0.04 -0.50 0.17 9 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.04 0.02 10 1 0.05 -0.12 0.01 0.03 -0.04 0.00 -0.07 0.22 -0.02 11 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 16 6 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.07 -0.02 -0.03 0.03 0.00 0.00 -0.02 0.01 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.02 0.04 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 0.01 -0.01 -0.01 -0.11 -0.03 0.08 -0.06 -0.02 0.04 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 0.08 -0.02 -0.02 0.07 -0.02 -0.03 -0.10 0.04 25 1 0.04 -0.01 0.00 -0.09 -0.01 0.02 -0.07 0.01 0.01 26 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.04 27 6 0.02 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.03 0.02 28 1 -0.09 0.01 -0.03 -0.04 0.00 -0.02 0.13 0.04 0.11 29 1 -0.05 -0.06 0.05 -0.02 -0.02 0.02 0.04 0.07 -0.10 30 1 -0.07 -0.07 0.05 -0.03 -0.03 0.02 0.08 0.21 -0.11 31 6 -0.11 0.08 -0.04 0.01 -0.01 0.00 -0.03 0.05 0.01 32 1 0.18 -0.39 0.21 -0.03 0.05 -0.03 0.01 -0.14 -0.07 33 1 0.48 -0.14 0.25 -0.04 0.01 -0.03 0.14 -0.03 0.12 34 1 0.41 -0.33 -0.08 -0.06 0.04 0.01 0.04 -0.23 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.05 -0.01 0.08 -0.01 0.00 -0.01 94 95 96 A A A Frequencies -- 1455.6724 1456.2035 1486.3468 Red. masses -- 1.7777 1.6838 1.0787 Frc consts -- 2.2194 2.1037 1.4041 IR Inten -- 11.0851 38.0106 6.4253 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.15 0.02 0.00 0.01 0.00 0.00 2 6 -0.04 0.00 -0.01 0.17 -0.02 0.03 -0.02 0.00 0.00 3 1 0.10 -0.02 0.00 -0.47 0.21 -0.04 0.05 -0.02 0.01 4 1 0.10 -0.01 0.03 -0.40 0.05 -0.22 0.06 -0.01 0.02 5 6 0.02 -0.01 0.00 -0.05 0.00 -0.01 0.03 0.01 -0.02 6 1 -0.06 0.02 0.01 0.19 0.12 -0.01 -0.11 -0.03 -0.02 7 6 -0.06 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 8 1 0.20 -0.06 -0.07 -0.01 -0.08 0.03 0.03 0.00 -0.01 9 6 0.18 0.05 -0.03 0.04 0.01 -0.01 0.01 0.00 0.00 10 1 -0.52 -0.23 0.20 -0.12 -0.03 0.04 -0.02 -0.01 0.01 11 6 -0.14 -0.01 0.04 -0.03 0.00 0.01 -0.02 0.00 0.00 12 6 0.04 0.02 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 13 1 -0.06 -0.12 0.12 -0.02 -0.02 0.02 -0.05 0.29 -0.18 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 -0.04 -0.06 0.03 0.03 0.03 -0.01 0.00 -0.04 0.01 18 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.01 -0.02 0.00 -0.01 0.03 0.02 0.02 -0.01 -0.01 20 1 0.00 0.00 0.00 0.02 0.06 0.07 -0.01 0.01 -0.02 21 6 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 22 1 -0.05 -0.01 0.03 0.15 0.03 -0.09 -0.01 0.00 0.01 23 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.45 0.11 -0.12 0.11 0.04 -0.03 0.04 0.01 -0.01 25 1 -0.11 -0.01 -0.02 0.46 -0.06 0.01 -0.03 0.01 0.00 26 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 28 1 -0.01 0.00 -0.02 0.02 -0.01 0.00 -0.02 -0.10 -0.12 29 1 -0.03 -0.01 -0.05 -0.01 0.01 -0.04 0.08 0.06 0.01 30 1 -0.08 0.03 0.03 -0.01 0.03 0.00 0.00 -0.15 0.06 31 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.03 32 1 0.00 -0.02 0.01 -0.03 0.05 -0.05 -0.11 0.37 0.03 33 1 0.01 0.01 -0.03 -0.01 -0.06 0.18 -0.28 -0.14 0.47 34 1 0.02 0.03 0.00 -0.05 -0.20 -0.01 -0.03 -0.41 -0.04 35 8 -0.04 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 36 1 0.06 -0.30 0.26 0.01 -0.06 0.05 0.00 -0.01 0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.10 -0.12 -0.09 -0.02 -0.02 -0.01 0.10 0.24 0.22 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 42 1 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.01 -0.06 43 1 0.01 0.01 -0.01 -0.03 -0.04 0.04 0.00 0.08 -0.07 44 1 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.03 -0.02 -0.10 45 1 -0.01 0.00 -0.01 0.04 0.00 0.08 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1486.4721 1489.2757 1490.1108 Red. masses -- 1.1034 1.1115 1.0852 Frc consts -- 1.4365 1.4525 1.4197 IR Inten -- 11.8773 6.2114 17.1468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.02 0.00 -0.02 0.04 0.00 -0.02 0.00 0.00 4 1 -0.03 0.01 -0.01 -0.04 0.01 -0.05 0.00 0.00 0.01 5 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.02 0.01 0.03 0.01 0.00 0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.01 9 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 11 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.08 0.51 -0.31 0.00 0.02 -0.01 0.00 0.03 -0.02 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 16 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 17 1 0.00 -0.07 0.02 0.00 0.00 0.01 -0.01 -0.02 0.02 18 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.04 -0.03 0.05 19 1 -0.07 -0.02 0.02 0.25 0.02 -0.11 0.56 0.04 -0.23 20 1 0.01 -0.03 0.06 -0.04 0.14 -0.22 -0.10 0.28 -0.51 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.08 0.03 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 25 1 0.02 -0.01 0.00 0.04 0.04 0.04 -0.01 -0.02 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 0.02 0.04 0.06 0.00 0.02 0.03 -0.08 -0.02 -0.05 29 1 -0.04 -0.03 -0.02 -0.02 -0.02 0.01 0.09 0.02 0.14 30 1 -0.01 0.08 -0.03 0.01 0.03 -0.01 0.09 -0.16 0.02 31 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 32 1 0.07 -0.22 -0.02 0.02 -0.10 -0.04 -0.03 -0.07 -0.15 33 1 0.16 0.08 -0.28 0.08 0.03 -0.10 0.10 -0.01 -0.01 34 1 0.02 0.25 0.02 -0.02 0.08 0.01 -0.14 -0.04 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.17 0.41 0.39 0.00 0.01 0.01 0.01 0.02 0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 41 6 0.00 0.00 -0.01 0.02 -0.02 0.08 -0.01 0.01 -0.03 42 1 0.00 -0.01 0.04 -0.05 0.02 -0.36 0.02 0.01 0.14 43 1 0.01 -0.04 0.04 -0.07 0.43 -0.37 0.02 -0.18 0.15 44 1 0.02 0.01 0.06 -0.17 -0.10 -0.55 0.05 0.05 0.23 45 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 -0.01 100 101 102 A A A Frequencies -- 1490.5849 1494.1645 1495.4616 Red. masses -- 1.0629 1.0508 1.0623 Frc consts -- 1.3914 1.3822 1.3997 IR Inten -- 7.8717 22.8876 9.6312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.03 0.01 0.00 0.01 0.01 0.00 -0.08 0.02 0.00 4 1 0.02 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 -0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 6 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.04 0.16 -0.01 7 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 8 1 -0.02 0.11 -0.02 0.00 0.00 0.00 -0.02 -0.10 0.03 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.05 -0.05 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.22 0.02 -0.09 -0.02 0.00 0.00 0.07 0.01 -0.03 20 1 -0.04 0.10 -0.20 0.00 -0.01 0.02 -0.01 0.04 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 1 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.02 -0.01 0.00 26 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 -0.03 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 0.26 0.06 0.14 0.00 0.00 0.00 -0.15 0.04 0.01 29 1 -0.27 -0.05 -0.44 0.00 0.00 0.01 0.10 -0.02 0.26 30 1 -0.30 0.49 -0.05 0.01 0.00 0.00 0.18 -0.19 -0.01 31 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 32 1 0.03 0.15 0.24 0.01 0.00 0.02 0.14 0.15 0.55 33 1 -0.19 -0.01 0.06 -0.01 0.00 -0.01 -0.31 0.06 -0.10 34 1 0.20 0.02 -0.02 0.02 0.01 0.00 0.51 0.23 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 -0.01 0.03 -0.05 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.04 0.15 0.55 -0.31 -0.01 -0.02 0.01 43 1 0.01 -0.05 0.05 -0.09 -0.18 0.14 0.00 0.00 0.00 44 1 0.01 0.02 0.07 -0.56 0.43 0.11 0.02 -0.01 0.00 45 1 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1498.9223 1508.3928 3018.4149 Red. masses -- 1.0527 1.0375 1.0830 Frc consts -- 1.3935 1.3907 5.8136 IR Inten -- 10.8465 17.3338 15.0334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 7 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.09 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 10 1 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.26 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.04 -0.02 -0.04 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.18 0.27 0.90 25 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 0.02 26 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.18 0.45 0.47 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.18 -0.32 0.40 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.25 0.25 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.05 0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 -0.04 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 34 1 -0.08 -0.12 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.18 0.34 0.50 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.66 0.04 -0.03 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.12 -0.04 -0.35 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.06 -0.02 0.11 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3024.6987 3043.3546 3047.4798 Red. masses -- 1.0836 1.0865 1.0843 Frc consts -- 5.8410 5.9292 5.9328 IR Inten -- 14.3893 86.8349 43.7789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.12 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.08 6 1 0.00 0.01 -0.08 0.00 0.01 -0.07 0.04 -0.05 0.98 7 6 -0.03 -0.02 -0.07 -0.01 -0.01 -0.02 0.00 0.00 -0.01 8 1 0.32 0.26 0.84 0.10 0.09 0.28 0.03 0.02 0.09 9 6 0.01 0.01 0.02 -0.02 -0.02 -0.07 0.00 0.00 0.00 10 1 -0.07 -0.05 -0.29 0.21 0.17 0.87 0.01 0.01 0.04 11 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 -0.03 -0.09 0.05 0.07 0.23 0.00 0.01 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 29 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 30 1 -0.02 -0.02 -0.06 -0.01 -0.01 -0.03 0.00 0.00 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 34 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.09 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3055.3704 3058.4696 3062.4390 Red. masses -- 1.0368 1.0359 1.0319 Frc consts -- 5.7027 5.7090 5.7021 IR Inten -- 23.1442 24.4943 34.1106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 0.38 -0.35 0.00 0.03 -0.02 0.00 0.00 0.00 29 1 0.27 -0.38 -0.15 0.02 -0.03 -0.01 0.00 0.00 0.00 30 1 0.23 0.22 0.62 0.02 0.02 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 32 1 -0.03 -0.01 0.01 0.43 0.18 -0.18 -0.01 0.00 0.00 33 1 0.01 0.04 0.02 -0.09 -0.52 -0.22 0.00 0.01 0.01 34 1 0.00 0.00 -0.05 0.02 -0.04 0.65 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 42 1 0.00 0.00 0.00 0.02 0.00 0.00 0.68 -0.22 -0.13 43 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.35 0.36 44 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.27 -0.35 0.12 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 112 113 114 A A A Frequencies -- 3065.9275 3082.6722 3085.0824 Red. masses -- 1.0844 1.0647 1.0698 Frc consts -- 6.0056 5.9614 5.9989 IR Inten -- 13.6599 6.4519 19.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.03 -0.06 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.04 0.14 0.85 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 -0.48 -0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.12 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.04 13 1 -0.04 -0.06 -0.09 0.00 0.00 0.00 0.32 0.46 0.76 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.02 -0.02 16 6 -0.02 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.22 0.30 0.90 0.00 0.00 0.00 0.03 0.04 0.11 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 0.06 -0.10 0.01 -0.01 0.01 -0.01 0.01 -0.02 20 1 0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.02 0.06 25 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.02 0.03 0.00 0.00 0.00 -0.06 0.18 -0.22 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3105.0995 3128.9224 3135.7979 Red. masses -- 1.0631 1.0963 1.1021 Frc consts -- 6.0389 6.3235 6.3851 IR Inten -- 7.4482 0.4058 30.1656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.02 0.06 0.46 0.00 0.00 -0.01 4 1 0.00 0.01 0.00 0.05 0.85 0.11 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.34 -0.38 0.64 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.55 0.03 0.07 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.09 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.37 0.32 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.39 0.14 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.22 0.62 31 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 33 1 0.00 0.00 0.00 -0.02 -0.13 -0.05 0.00 -0.01 -0.01 34 1 0.00 0.00 0.00 -0.01 0.01 -0.13 0.00 0.00 -0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 3137.5153 3145.4833 3149.6638 Red. masses -- 1.1023 1.1022 1.1031 Frc consts -- 6.3930 6.4255 6.4477 IR Inten -- 36.9516 29.0910 27.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.02 4 1 0.01 0.16 0.02 0.00 0.00 0.00 0.00 0.05 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.10 0.00 0.00 -0.01 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.03 -0.09 0.02 0.00 0.01 0.00 28 1 0.00 -0.01 0.01 0.07 0.51 -0.47 -0.01 -0.05 0.05 29 1 -0.01 0.02 0.01 -0.40 0.54 0.22 0.05 -0.06 -0.03 30 1 0.01 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 31 6 0.00 -0.04 -0.08 -0.01 -0.01 0.00 -0.06 -0.06 0.03 32 1 -0.18 -0.08 0.06 0.08 0.03 -0.03 0.73 0.29 -0.29 33 1 0.10 0.59 0.23 0.01 0.05 0.02 0.06 0.45 0.19 34 1 0.03 -0.05 0.70 0.00 0.00 -0.02 -0.02 0.00 -0.21 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3149.7693 3160.6993 3174.6156 Red. masses -- 1.1052 1.1032 1.1078 Frc consts -- 6.4601 6.4932 6.5780 IR Inten -- 18.4367 2.7259 11.0939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.09 0.02 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.21 -0.25 0.42 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.81 -0.04 -0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 -0.14 0.04 -0.15 -0.01 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.07 -0.03 -0.06 0.00 0.00 0.00 0.05 0.08 0.01 42 1 -0.62 0.19 0.11 0.01 0.00 0.00 -0.11 0.05 0.03 43 1 0.00 0.47 0.47 0.00 -0.01 -0.01 0.02 -0.39 -0.40 44 1 -0.19 -0.29 0.08 0.00 0.00 0.00 -0.47 -0.63 0.22 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 124 125 126 A A A Frequencies -- 3186.7222 3190.0018 3191.0365 Red. masses -- 1.0976 1.0869 1.0894 Frc consts -- 6.5675 6.5166 6.5359 IR Inten -- 3.0524 0.9726 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.04 -0.07 0.00 0.00 -0.01 0.00 0.01 -0.01 13 1 0.09 0.14 0.22 0.00 0.01 0.01 0.00 0.00 0.01 14 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.05 0.04 0.05 15 1 -0.11 0.08 0.10 0.16 -0.12 -0.15 0.61 -0.45 -0.57 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 18 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.06 -0.06 0.12 -0.02 0.02 -0.04 20 1 0.00 0.00 0.00 0.14 -0.01 -0.02 -0.04 0.00 0.01 21 6 0.00 0.00 0.00 -0.05 0.02 -0.06 0.01 0.00 0.02 22 1 -0.03 0.01 -0.03 0.63 -0.19 0.68 -0.17 0.05 -0.18 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.19 -0.63 0.68 0.02 -0.05 0.06 0.03 -0.10 0.11 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3274.6387 3835.7575 3917.9853 Red. masses -- 1.0929 1.0666 1.0669 Frc consts -- 6.9048 9.2460 9.6491 IR Inten -- 3.9201 169.1375 101.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.10 -0.63 0.77 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.48 0.23 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.03 0.05 -0.02 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.50 -0.81 0.29 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 17 and mass 34.96885 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 35 and mass 78.91834 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Molecular mass: 371.06247 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6489.402887886.04018********** X 0.99658 0.08124 -0.01533 Y -0.08075 0.99628 0.03026 Z 0.01773 -0.02891 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01335 0.01098 0.00746 Rotational constants (GHZ): 0.27811 0.22885 0.15538 1 imaginary frequencies ignored. Zero-point vibrational energy 1019996.4 (Joules/Mol) 243.78499 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.51 61.86 80.32 91.37 127.72 (Kelvin) 139.32 144.07 183.90 215.28 227.82 249.77 271.55 289.57 293.63 308.56 324.41 347.69 354.99 372.61 381.87 412.88 454.67 485.58 506.25 514.31 568.31 597.06 601.45 644.57 689.52 715.91 745.85 799.49 827.21 836.40 896.08 939.47 998.89 1069.69 1152.49 1186.26 1220.49 1280.03 1291.38 1322.61 1336.89 1355.81 1383.20 1418.04 1444.28 1456.23 1485.01 1501.28 1538.23 1550.79 1568.53 1590.15 1601.95 1606.28 1620.76 1634.02 1641.85 1658.40 1667.32 1685.99 1695.34 1707.80 1740.31 1752.26 1778.71 1793.24 1812.51 1826.89 1838.40 1853.12 1876.57 1890.69 1914.82 1945.03 1964.92 1965.68 1979.95 1987.41 1994.17 1997.05 2009.91 2017.19 2027.82 2031.97 2039.25 2047.15 2060.85 2094.39 2095.15 2138.52 2138.70 2142.73 2143.93 2144.62 2149.77 2151.63 2156.61 2170.24 4342.82 4351.86 4378.70 4384.64 4395.99 4400.45 4406.16 4411.18 4435.27 4438.74 4467.54 4501.82 4511.71 4514.18 4525.64 4531.66 4531.81 4547.54 4567.56 4584.98 4589.70 4591.18 4711.47 5518.79 5637.10 Zero-point correction= 0.388496 (Hartree/Particle) Thermal correction to Energy= 0.410270 Thermal correction to Enthalpy= 0.411215 Thermal correction to Gibbs Free Energy= 0.337384 Sum of electronic and zero-point Energies= -3883.338541 Sum of electronic and thermal Energies= -3883.316767 Sum of electronic and thermal Enthalpies= -3883.315823 Sum of electronic and thermal Free Energies= -3883.389654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 257.449 82.088 155.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.626 Rotational 0.889 2.981 34.740 Vibrational 255.671 76.126 77.023 Vibration 1 0.593 1.985 6.392 Vibration 2 0.595 1.980 5.116 Vibration 3 0.596 1.975 4.600 Vibration 4 0.597 1.972 4.345 Vibration 5 0.602 1.957 3.687 Vibration 6 0.603 1.951 3.517 Vibration 7 0.604 1.949 3.452 Vibration 8 0.611 1.925 2.979 Vibration 9 0.618 1.903 2.677 Vibration 10 0.621 1.893 2.569 Vibration 11 0.627 1.875 2.396 Vibration 12 0.633 1.855 2.240 Vibration 13 0.638 1.838 2.122 Vibration 14 0.640 1.834 2.096 Vibration 15 0.644 1.819 2.005 Vibration 16 0.650 1.802 1.915 Vibration 17 0.658 1.777 1.791 Vibration 18 0.661 1.768 1.754 Vibration 19 0.668 1.748 1.669 Vibration 20 0.671 1.736 1.626 Vibration 21 0.684 1.698 1.492 Vibration 22 0.703 1.643 1.331 Vibration 23 0.718 1.601 1.224 Vibration 24 0.728 1.571 1.158 Vibration 25 0.733 1.560 1.133 Vibration 26 0.762 1.481 0.981 Vibration 27 0.778 1.438 0.909 Vibration 28 0.781 1.431 0.899 Vibration 29 0.807 1.365 0.802 Vibration 30 0.836 1.296 0.712 Vibration 31 0.853 1.255 0.664 Vibration 32 0.873 1.209 0.614 Vibration 33 0.911 1.127 0.533 Vibration 34 0.931 1.085 0.495 Vibration 35 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.652527-155 -155.185401 -357.327592 Total V=0 0.323612D+24 23.510025 54.133833 Vib (Bot) 0.266128-170 -170.574909 -392.763242 Vib (Bot) 1 0.916624D+01 0.962191 2.215528 Vib (Bot) 2 0.481139D+01 0.682270 1.570986 Vib (Bot) 3 0.370098D+01 0.568316 1.308596 Vib (Bot) 4 0.325050D+01 0.511950 1.178809 Vib (Bot) 5 0.231664D+01 0.364858 0.840118 Vib (Bot) 6 0.212072D+01 0.326484 0.751757 Vib (Bot) 7 0.204944D+01 0.311635 0.717567 Vib (Bot) 8 0.159583D+01 0.202986 0.467392 Vib (Bot) 9 0.135531D+01 0.132039 0.304031 Vib (Bot) 10 0.127739D+01 0.106325 0.244822 Vib (Bot) 11 0.115949D+01 0.064267 0.147980 Vib (Bot) 12 0.106089D+01 0.025670 0.059107 Vib (Bot) 13 0.990254D+00 -0.004253 -0.009793 Vib (Bot) 14 0.975480D+00 -0.010782 -0.024826 Vib (Bot) 15 0.924462D+00 -0.034111 -0.078544 Vib (Bot) 16 0.875247D+00 -0.057869 -0.133249 Vib (Bot) 17 0.810777D+00 -0.091098 -0.209762 Vib (Bot) 18 0.792260D+00 -0.101132 -0.232865 Vib (Bot) 19 0.750382D+00 -0.124718 -0.287173 Vib (Bot) 20 0.729842D+00 -0.136771 -0.314927 Vib (Bot) 21 0.667500D+00 -0.175548 -0.404215 Vib (Bot) 22 0.596278D+00 -0.224551 -0.517048 Vib (Bot) 23 0.551048D+00 -0.258811 -0.595934 Vib (Bot) 24 0.523721D+00 -0.280900 -0.646795 Vib (Bot) 25 0.513618D+00 -0.289360 -0.666276 Vib (Bot) 26 0.452887D+00 -0.344010 -0.792112 Vib (Bot) 27 0.424751D+00 -0.371865 -0.856251 Vib (Bot) 28 0.420675D+00 -0.376054 -0.865895 Vib (Bot) 29 0.383404D+00 -0.416343 -0.958666 Vib (Bot) 30 0.349206D+00 -0.456918 -1.052093 Vib (Bot) 31 0.331009D+00 -0.480160 -1.105609 Vib (Bot) 32 0.311833D+00 -0.506078 -1.165287 Vib (Bot) 33 0.280880D+00 -0.551480 -1.269829 Vib (Bot) 34 0.266381D+00 -0.574496 -1.322826 Vib (Bot) 35 0.261777D+00 -0.582068 -1.340262 Vib (V=0) 0.131983D+09 8.120518 18.698183 Vib (V=0) 1 0.967987D+01 0.985870 2.270048 Vib (V=0) 2 0.533730D+01 0.727322 1.674720 Vib (V=0) 3 0.423460D+01 0.626812 1.443288 Vib (V=0) 4 0.378873D+01 0.578494 1.332032 Vib (V=0) 5 0.286998D+01 0.457879 1.054306 Vib (V=0) 6 0.267887D+01 0.427951 0.985394 Vib (V=0) 7 0.260955D+01 0.416566 0.959178 Vib (V=0) 8 0.217232D+01 0.336924 0.775797 Vib (V=0) 9 0.194460D+01 0.288830 0.665056 Vib (V=0) 10 0.187176D+01 0.272251 0.626881 Vib (V=0) 11 0.176270D+01 0.246179 0.566848 Vib (V=0) 12 0.167281D+01 0.223447 0.514505 Vib (V=0) 13 0.160933D+01 0.206644 0.475815 Vib (V=0) 14 0.159616D+01 0.203076 0.467599 Vib (V=0) 15 0.155101D+01 0.190616 0.438909 Vib (V=0) 16 0.150800D+01 0.178400 0.410782 Vib (V=0) 17 0.145255D+01 0.162132 0.373324 Vib (V=0) 18 0.143684D+01 0.157410 0.362449 Vib (V=0) 19 0.140171D+01 0.146657 0.337690 Vib (V=0) 20 0.138469D+01 0.141351 0.325474 Vib (V=0) 21 0.133400D+01 0.125156 0.288182 Vib (V=0) 22 0.127817D+01 0.106588 0.245429 Vib (V=0) 23 0.124408D+01 0.094848 0.218396 Vib (V=0) 24 0.122407D+01 0.087808 0.202185 Vib (V=0) 25 0.121680D+01 0.085219 0.196225 Vib (V=0) 26 0.117462D+01 0.069896 0.160941 Vib (V=0) 27 0.115606D+01 0.062980 0.145017 Vib (V=0) 28 0.115343D+01 0.061990 0.142738 Vib (V=0) 29 0.113008D+01 0.053109 0.122287 Vib (V=0) 30 0.110987D+01 0.045273 0.104245 Vib (V=0) 31 0.109964D+01 0.041250 0.094982 Vib (V=0) 32 0.108927D+01 0.037136 0.085508 Vib (V=0) 33 0.107349D+01 0.030799 0.070917 Vib (V=0) 34 0.106653D+01 0.027974 0.064413 Vib (V=0) 35 0.106438D+01 0.027098 0.062395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.280948D+09 8.448626 19.453680 Rotational 0.872733D+07 6.940882 15.981970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000708 -0.000000461 0.000000789 2 6 -0.000000044 0.000000141 0.000001743 3 1 -0.000000373 0.000000432 0.000001280 4 1 -0.000000153 -0.000000164 0.000001193 5 6 -0.000002894 0.000000547 0.000000745 6 1 0.000000471 -0.000000757 -0.000003698 7 6 -0.000000288 -0.000002446 -0.000003432 8 1 0.000001476 0.000000848 0.000005012 9 6 0.000001282 -0.000000368 -0.000001143 10 1 -0.000000108 0.000000276 -0.000002779 11 6 0.000000262 0.000000749 -0.000001385 12 6 0.000002967 0.000002289 -0.000001814 13 1 -0.000000179 -0.000001363 -0.000003730 14 6 -0.000000074 0.000000503 -0.000000069 15 1 0.000001602 -0.000000404 -0.000002030 16 6 -0.000000249 0.000003215 -0.000000982 17 1 -0.000000075 0.000000628 -0.000001369 18 6 -0.000000511 0.000002138 0.000000428 19 1 0.000000133 0.000000701 0.000000627 20 1 -0.000000201 0.000000615 0.000000179 21 6 0.000000169 0.000000919 0.000002153 22 1 -0.000001645 0.000000586 -0.000002528 23 8 -0.000001111 0.000002481 -0.000000625 24 1 0.000000774 0.000000410 0.000002495 25 1 -0.000001426 0.000000162 -0.000001213 26 8 -0.000001522 0.000002571 -0.000002279 27 6 -0.000000971 -0.000002564 -0.000005349 28 1 0.000000665 -0.000001812 -0.000000617 29 1 0.000000927 -0.000000736 -0.000000264 30 1 0.000000307 0.000000679 0.000002988 31 6 0.000001899 -0.000003530 -0.000000968 32 1 0.000002111 -0.000000078 -0.000000643 33 1 0.000000451 -0.000001701 0.000000300 34 1 -0.000000980 0.000000670 0.000005819 35 8 0.000007767 0.000004371 0.000000970 36 1 -0.000006741 -0.000004422 -0.000003126 37 17 -0.000001877 0.000000249 0.000004774 38 1 0.000001703 -0.000001706 0.000001356 39 35 0.000001227 0.000001506 -0.000000488 40 8 0.000002167 -0.000001624 0.000005834 41 6 0.000001230 -0.000003818 -0.000001556 42 1 -0.000008258 0.000001507 0.000002011 43 1 0.000000006 -0.000000646 0.000001088 44 1 0.000002488 0.000002074 -0.000001035 45 1 -0.000001697 -0.000002666 0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008258 RMS 0.000002215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04821 0.00008 0.00027 0.00067 0.00080 Eigenvalues --- 0.00098 0.00181 0.00212 0.00232 0.00249 Eigenvalues --- 0.00307 0.00346 0.00413 0.00468 0.00574 Eigenvalues --- 0.00701 0.00781 0.00911 0.00970 0.01233 Eigenvalues --- 0.01295 0.01657 0.01765 0.01889 0.02142 Eigenvalues --- 0.02377 0.02438 0.02700 0.02819 0.03119 Eigenvalues --- 0.03249 0.03310 0.04033 0.04146 0.04202 Eigenvalues --- 0.04554 0.04892 0.04916 0.05040 0.05366 Eigenvalues --- 0.05457 0.05586 0.05621 0.05726 0.05987 Eigenvalues --- 0.06138 0.06182 0.06292 0.06410 0.06495 Eigenvalues --- 0.06871 0.07009 0.07360 0.07947 0.08313 Eigenvalues --- 0.09021 0.09362 0.09602 0.09863 0.10101 Eigenvalues --- 0.10526 0.10814 0.11266 0.11354 0.11694 Eigenvalues --- 0.12790 0.13036 0.13271 0.13486 0.14189 Eigenvalues --- 0.14799 0.15046 0.15772 0.16223 0.17616 Eigenvalues --- 0.18332 0.18685 0.19067 0.19358 0.19549 Eigenvalues --- 0.20886 0.23726 0.24078 0.25404 0.27563 Eigenvalues --- 0.29727 0.30977 0.32079 0.34515 0.36338 Eigenvalues --- 0.38169 0.40372 0.44331 0.48898 0.49450 Eigenvalues --- 0.51617 0.52998 0.57083 0.59112 0.61104 Eigenvalues --- 0.64840 0.65594 0.67479 0.68190 0.72988 Eigenvalues --- 0.73662 0.74124 0.75214 0.76546 0.78642 Eigenvalues --- 0.80586 0.81242 0.81920 0.83770 0.83991 Eigenvalues --- 0.84087 0.85106 0.85708 0.86097 0.87034 Eigenvalues --- 0.88321 0.89231 0.90189 0.92076 0.92855 Eigenvalues --- 0.95551 0.98578 1.12759 1.16466 Eigenvectors required to have negative eigenvalues: Y1 Z1 Z40 Y40 Y23 1 0.54426 0.43593 -0.26979 -0.22514 -0.20652 Z43 Z45 X4 Z23 Z3 1 -0.20550 -0.16179 -0.16020 -0.12765 0.12696 Angle between quadratic step and forces= 86.00 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000003 -0.000039 0.000010 -0.000002 -0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50833 0.00000 0.00000 -0.00009 -0.00007 -0.50840 Y1 2.47728 0.00000 0.00000 -0.00008 -0.00012 2.47716 Z1 0.14729 0.00000 0.00000 0.00007 0.00008 0.14737 X2 -2.88293 0.00000 0.00000 -0.00001 0.00002 -2.88291 Y2 3.24043 0.00000 0.00000 -0.00004 -0.00007 3.24036 Z2 -1.12906 0.00000 0.00000 -0.00006 -0.00005 -1.12911 X3 -2.64909 0.00000 0.00000 0.00009 0.00011 -2.64897 Y3 2.94541 0.00000 0.00000 -0.00004 -0.00007 2.94534 Z3 -3.15901 0.00000 0.00000 -0.00004 -0.00004 -3.15905 X4 -3.09852 0.00000 0.00000 -0.00001 0.00002 -3.09850 Y4 5.27454 0.00000 0.00000 -0.00004 -0.00007 5.27447 Z4 -0.88872 0.00000 0.00000 -0.00008 -0.00007 -0.88880 X5 -5.26422 0.00000 0.00000 -0.00005 -0.00004 -5.26426 Y5 1.88131 0.00000 0.00000 -0.00002 -0.00003 1.88127 Z5 -0.21263 0.00000 0.00000 -0.00016 -0.00016 -0.21278 X6 -5.25100 0.00000 0.00000 -0.00011 -0.00010 -5.25110 Y6 1.82977 0.00000 0.00000 0.00000 -0.00001 1.82976 Z6 1.85473 0.00000 0.00000 -0.00017 -0.00017 1.85456 X7 -5.15223 0.00000 0.00000 0.00002 0.00001 -5.15222 Y7 -2.67401 0.00000 0.00000 0.00003 0.00002 -2.67399 Z7 0.52301 0.00000 0.00000 -0.00002 -0.00002 0.52299 X8 -4.64329 0.00000 0.00000 0.00008 0.00007 -4.64322 Y8 -1.99871 0.00000 0.00000 0.00012 0.00010 -1.99861 Z8 2.41401 0.00001 0.00000 -0.00005 -0.00005 2.41396 X9 -3.02880 0.00000 0.00000 0.00000 -0.00002 -3.02882 Y9 -4.43763 0.00000 0.00000 -0.00001 -0.00004 -4.43767 Z9 -0.39125 0.00000 0.00000 -0.00001 0.00000 -0.39125 X10 -3.34189 0.00000 0.00000 -0.00003 -0.00005 -3.34194 Y10 -4.87347 0.00000 0.00000 -0.00004 -0.00007 -4.87353 Z10 -2.39122 0.00000 0.00000 0.00000 0.00000 -2.39122 X11 -0.42623 0.00000 0.00000 0.00002 0.00001 -0.42622 Y11 -3.25009 0.00000 0.00000 -0.00006 -0.00010 -3.25019 Z11 -0.09737 0.00000 0.00000 -0.00004 -0.00003 -0.09740 X12 1.81090 0.00000 0.00000 -0.00001 -0.00003 1.81087 Y12 -4.90440 0.00000 0.00000 -0.00007 -0.00012 -4.90452 Z12 -0.82326 0.00000 0.00000 -0.00016 -0.00014 -0.82341 X13 1.35497 0.00000 0.00000 -0.00006 -0.00008 1.35488 Y13 -6.02788 0.00000 0.00000 -0.00001 -0.00005 -6.02794 Z13 -2.49283 0.00000 0.00000 -0.00020 -0.00018 -2.49301 X14 3.81541 0.00000 0.00000 0.00000 -0.00001 3.81540 Y14 -2.97090 0.00000 0.00000 -0.00007 -0.00012 -2.97102 Z14 -1.54309 0.00000 0.00000 -0.00013 -0.00012 -1.54321 X15 5.30944 0.00000 0.00000 -0.00005 -0.00006 5.30939 Y15 -3.71580 0.00000 0.00000 -0.00004 -0.00011 -3.71590 Z15 -2.72653 0.00000 0.00000 -0.00021 -0.00019 -2.72672 X16 2.22093 0.00000 0.00000 -0.00001 -0.00001 2.22092 Y16 -1.01222 0.00000 0.00000 0.00003 -0.00002 -1.01225 Z16 -2.91765 0.00000 0.00000 -0.00001 0.00000 -2.91765 X17 1.98479 0.00000 0.00000 -0.00004 -0.00003 1.98476 Y17 -1.74133 0.00000 0.00000 0.00014 0.00009 -1.74124 Z17 -4.83602 0.00000 0.00000 -0.00006 -0.00004 -4.83606 X18 2.94540 0.00000 0.00000 0.00002 0.00004 2.94544 Y18 1.75239 0.00000 0.00000 0.00003 -0.00002 1.75237 Z18 -3.09533 0.00000 0.00000 0.00015 0.00017 -3.09516 X19 2.02700 0.00000 0.00000 0.00009 0.00011 2.02711 Y19 2.54804 0.00000 0.00000 0.00013 0.00009 2.54813 Z19 -4.75576 0.00000 0.00000 0.00017 0.00018 -4.75558 X20 4.97389 0.00000 0.00000 0.00003 0.00005 4.97395 Y20 1.98852 0.00000 0.00000 0.00002 -0.00004 1.98848 Z20 -3.33189 0.00000 0.00000 0.00023 0.00025 -3.33165 X21 2.06923 0.00000 0.00000 -0.00003 -0.00001 2.06921 Y21 3.27685 0.00000 0.00000 -0.00009 -0.00014 3.27671 Z21 -0.77852 0.00000 0.00000 0.00021 0.00023 -0.77829 X22 3.41323 0.00000 0.00000 -0.00009 -0.00008 3.41315 Y22 3.09255 0.00000 0.00000 -0.00019 -0.00024 3.09231 Z22 0.75493 0.00000 0.00000 0.00024 0.00026 0.75519 X23 -0.19690 0.00000 0.00000 -0.00001 0.00000 -0.19691 Y23 -1.07054 0.00000 0.00000 -0.00003 -0.00006 -1.07060 Z23 -1.70495 0.00000 0.00000 0.00000 0.00001 -1.70494 X24 -0.21215 0.00000 0.00000 0.00009 0.00008 -0.21207 Y24 -2.63622 0.00000 0.00000 -0.00012 -0.00016 -2.63638 Z24 1.87061 0.00000 0.00000 -0.00002 -0.00001 1.87060 X25 -0.55280 0.00000 0.00000 -0.00022 -0.00021 -0.55301 Y25 1.19370 0.00000 0.00000 -0.00012 -0.00016 1.19355 Z25 1.72157 0.00000 0.00000 0.00003 0.00004 1.72160 X26 -5.29288 0.00000 0.00000 -0.00006 -0.00005 -5.29294 Y26 -0.61409 0.00000 0.00000 -0.00003 -0.00005 -0.61414 Z26 -1.17849 0.00000 0.00000 -0.00011 -0.00011 -1.17860 X27 -7.70094 0.00000 0.00000 0.00002 0.00000 -7.70094 Y27 -3.98827 0.00000 0.00000 0.00005 0.00005 -3.98823 Z27 0.65252 -0.00001 0.00000 0.00014 0.00014 0.65266 X28 -7.69722 0.00000 0.00000 0.00006 0.00003 -7.69718 Y28 -5.51344 0.00000 0.00000 0.00010 0.00009 -5.51335 Z28 2.03558 0.00000 0.00000 0.00020 0.00019 2.03577 X29 -9.14297 0.00000 0.00000 0.00007 0.00006 -9.14291 Y29 -2.63114 0.00000 0.00000 0.00009 0.00009 -2.63105 Z29 1.21418 0.00000 0.00000 0.00018 0.00018 1.21436 X30 -8.21152 0.00000 0.00000 -0.00010 -0.00012 -8.21164 Y30 -4.75312 0.00000 0.00000 0.00000 0.00000 -4.75311 Z30 -1.19360 0.00000 0.00000 0.00021 0.00020 -1.19339 X31 -7.61915 0.00000 0.00000 0.00000 0.00002 -7.61913 Y31 3.25694 0.00000 0.00000 -0.00001 -0.00001 3.25693 Z31 -1.10243 0.00000 0.00000 -0.00022 -0.00022 -1.10265 X32 -9.29960 0.00000 0.00000 -0.00001 0.00000 -9.29960 Y32 2.25390 0.00000 0.00000 -0.00004 -0.00004 2.25386 Z32 -0.46801 0.00000 0.00000 -0.00033 -0.00033 -0.46835 X33 -7.67264 0.00000 0.00000 -0.00003 0.00000 -7.67264 Y33 5.17348 0.00000 0.00000 -0.00005 -0.00005 5.17343 Z33 -0.34945 0.00000 0.00000 -0.00014 -0.00014 -0.34959 X34 -7.65382 0.00000 0.00000 0.00007 0.00009 -7.65373 Y34 3.35950 0.00000 0.00000 0.00009 0.00009 3.35959 Z34 -3.16105 0.00001 0.00000 -0.00020 -0.00020 -3.16125 X35 -2.92057 0.00001 0.00000 -0.00002 -0.00005 -2.92062 Y35 -6.66719 0.00000 0.00000 0.00002 0.00000 -6.66719 Z35 1.07572 0.00000 0.00000 0.00005 0.00005 1.07577 X36 -4.27553 -0.00001 0.00000 -0.00031 -0.00034 -4.27588 Y36 -7.76595 0.00000 0.00000 0.00021 0.00020 -7.76575 Z36 0.59961 0.00000 0.00000 0.00037 0.00037 0.59998 X37 2.10124 0.00000 0.00000 0.00005 0.00008 2.10132 Y37 6.56450 0.00000 0.00000 -0.00005 -0.00010 6.56441 Z37 -1.63377 0.00000 0.00000 0.00040 0.00042 -1.63336 X38 2.38741 0.00000 0.00000 0.00002 0.00000 2.38741 Y38 -6.17236 0.00000 0.00000 -0.00013 -0.00018 -6.17255 Z38 0.67926 0.00000 0.00000 -0.00021 -0.00020 0.67906 X39 5.55840 0.00000 0.00000 0.00009 0.00009 5.55849 Y39 -1.68461 0.00000 0.00000 -0.00021 -0.00027 -1.68489 Z39 1.47300 0.00000 0.00000 -0.00012 -0.00010 1.47289 X40 -0.81704 0.00000 0.00000 -0.00032 -0.00029 -0.81733 Y40 5.02471 0.00000 0.00000 -0.00019 -0.00023 5.02448 Z40 3.12343 0.00001 0.00000 0.00008 0.00009 3.12351 X41 0.34538 0.00000 0.00000 0.00030 0.00031 0.34569 Y41 4.21846 0.00000 0.00000 0.00043 0.00039 4.21885 Z41 5.42741 0.00000 0.00000 -0.00003 -0.00002 5.42738 X42 2.37158 -0.00001 0.00000 0.00052 0.00054 2.37212 Y42 3.93510 0.00000 0.00000 0.00223 0.00218 3.93728 Z42 5.18320 0.00000 0.00000 0.00000 0.00001 5.18321 X43 0.00880 0.00000 0.00000 -0.00098 -0.00097 0.00783 Y43 5.61946 0.00000 0.00000 -0.00011 -0.00015 5.61932 Z43 6.89410 0.00000 0.00000 0.00019 0.00020 6.89430 X44 -0.54776 0.00000 0.00000 0.00183 0.00184 -0.54593 Y44 2.44824 0.00000 0.00000 -0.00043 -0.00047 2.44777 Z44 5.96289 0.00000 0.00000 -0.00036 -0.00035 5.96255 X45 -0.13595 0.00000 0.00000 -0.00097 -0.00094 -0.13689 Y45 6.63500 0.00000 0.00000 0.00002 -0.00001 6.63499 Z45 2.62237 0.00000 0.00000 -0.00012 -0.00011 2.62226 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002179 0.001800 NO RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-2.371411D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-AX4\Freq\RwB97XD\Gen\C14H25Br1Cl1O4(1+)\RZEPA\19-Apr-2016\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq\\T itle Card Required\\1,1\C,-0.2689965895,1.3109211776,0.0779419619\C,-1 .5255805542,1.7147629153,-0.5974725957\H,-1.4018357338,1.558644646,-1. 671676054\H,-1.6396671045,2.7911664148,-0.4702925681\C,-2.7857031597,0 .9955441139,-0.1125181164\H,-2.7787076193,0.9682722596,0.9814795556\C, -2.7264450006,-1.4150232542,0.2767648901\H,-2.4571252245,-1.0576722901 ,1.2774388173\C,-1.6027724478,-2.3482930996,-0.2070384535\H,-1.7684530 324,-2.5789273917,-1.2653803147\C,-0.2255528855,-1.719874384,-0.051525 3355\C,0.958286416,-2.5952961751,-0.4356520272\H,0.7170174315,-3.18981 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Job cpu time: 24 days 3 hours 3 minutes 58.0 seconds. File lengths (MBytes): RWF= 4579 Int= 0 D2E= 0 Chk= 118 Scr= 2 Normal termination of Gaussian 09 at Tue Apr 19 02:28:20 2016.