Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049048/Gau-50476.inp" -scrdir="/home/rzepa/ax3-run/10049048/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 50477. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 2-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.525242.ax4-login/rwf ---------------------------------------------------------------------- # opt(calcall,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=p-xylene) integral=(acc2e=14,grid=ultrafine) scf=conver=1 0 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=10,26=6,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2101,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=10,38=5,53=170,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,87=14/1; 7/7=1,10=1,25=1,87=14/1,2,3,16; 1/5=1,10=4,11=1,18=10,26=6/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1,87=14/16; 99/12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2105,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,53=170,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 7/7=1,10=1,25=1,87=14/1,2,3,16; 1/5=1,10=4,11=1,18=10,26=6/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1,87=14/1; 7/7=1,8=1,9=1,25=1,44=-1,87=14/16; 99/12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82247 0.33565 -0.35847 O -1.22521 1.18176 1.10462 H -0.08126 1.16166 1.09567 H -1.4795 2.10543 1.02468 C -3.29448 0.61686 -0.20946 H -3.47577 1.68609 -0.31168 H -3.82461 0.09361 -1.00839 H -3.66934 0.27588 0.75355 C 1.83838 1.10729 0.06482 N -1.4078 -0.94222 -0.19403 H -0.47042 -1.20025 -0.52882 C -1.91027 -1.77481 0.8801 H -1.33843 -2.70305 0.87498 H -1.79159 -1.29636 1.85787 H -2.96365 -2.0292 0.73526 O -1.26062 1.02754 -1.34603 H -0.26479 0.94141 -1.30297 C 3.34361 1.17298 0.18817 H 3.71331 0.1681 0.41393 H 3.79004 1.50252 -0.74894 H 3.63509 1.82889 1.00799 O 1.18606 1.18186 1.15435 O 1.33548 0.94133 -1.06488 H 1.61133 -1.23458 -1.34954 N 1.2071 -2.04558 -0.89156 H 1.30109 -2.83355 -1.52017 C 1.89051 -2.30644 0.37547 H 1.71932 -1.46609 1.05248 H 1.46307 -3.19605 0.84362 H 2.97356 -2.45891 0.2814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 180. 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 -1.822465 0.335650 -0.358472 2 2 O 0 -1.225208 1.181761 1.104620 3 3 H 0 -0.081261 1.161664 1.095675 4 4 H 0 -1.479501 2.105426 1.024680 5 5 C 0 -3.294482 0.616861 -0.209459 6 6 H 0 -3.475774 1.686092 -0.311683 7 7 H 0 -3.824607 0.093609 -1.008393 8 8 H 0 -3.669335 0.275883 0.753547 9 9 C 0 1.838383 1.107285 0.064819 10 10 N 0 -1.407801 -0.942224 -0.194029 11 11 H 0 -0.470422 -1.200254 -0.528818 12 12 C 0 -1.910267 -1.774814 0.880097 13 13 H 0 -1.338430 -2.703048 0.874976 14 14 H 0 -1.791585 -1.296355 1.857865 15 15 H 0 -2.963649 -2.029196 0.735261 16 16 O 0 -1.260617 1.027538 -1.346034 17 17 H 0 -0.264792 0.941408 -1.302972 18 18 C 0 3.343609 1.172984 0.188169 19 19 H 0 3.713305 0.168100 0.413932 20 20 H 0 3.790038 1.502521 -0.748943 21 21 H 0 3.635091 1.828892 1.007987 22 22 O 0 1.186061 1.181855 1.154350 23 23 O 0 1.335481 0.941330 -1.064877 24 24 H 0 1.611325 -1.234578 -1.349541 25 25 N 0 1.207096 -2.045579 -0.891560 26 26 H 0 1.301090 -2.833554 -1.520169 27 27 C 0 1.890514 -2.306436 0.375471 28 28 H 0 1.719322 -1.466085 1.052483 29 29 H 0 1.463069 -3.196054 0.843617 30 30 H 0 2.973563 -2.458910 0.281396 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822465 0.335650 -0.358472 2 8 0 -1.225208 1.181761 1.104620 3 1 0 -0.081261 1.161664 1.095675 4 1 0 -1.479501 2.105426 1.024680 5 6 0 -3.294482 0.616861 -0.209459 6 1 0 -3.475774 1.686092 -0.311683 7 1 0 -3.824607 0.093609 -1.008393 8 1 0 -3.669335 0.275883 0.753547 9 6 0 1.838383 1.107285 0.064819 10 7 0 -1.407801 -0.942224 -0.194029 11 1 0 -0.470422 -1.200254 -0.528818 12 6 0 -1.910267 -1.774814 0.880097 13 1 0 -1.338430 -2.703048 0.874976 14 1 0 -1.791585 -1.296355 1.857865 15 1 0 -2.963649 -2.029196 0.735261 16 8 0 -1.260617 1.027538 -1.346034 17 1 0 -0.264792 0.941408 -1.302972 18 6 0 3.343609 1.172984 0.188169 19 1 0 3.713305 0.168100 0.413932 20 1 0 3.790038 1.502521 -0.748943 21 1 0 3.635091 1.828892 1.007987 22 8 0 1.186061 1.181855 1.154350 23 8 0 1.335481 0.941330 -1.064877 24 1 0 1.611325 -1.234578 -1.349541 25 7 0 1.207096 -2.045579 -0.891560 26 1 0 1.301090 -2.833554 -1.520169 27 6 0 1.890514 -2.306436 0.375471 28 1 0 1.719322 -1.466085 1.052483 29 1 0 1.463069 -3.196054 0.843617 30 1 0 2.973563 -2.458910 0.281396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.792556 0.000000 3 H 2.414256 1.144158 0.000000 4 H 2.272189 0.961360 1.688432 0.000000 5 C 1.506027 2.515514 3.510694 2.651996 0.000000 6 H 2.135255 2.706531 3.711927 2.438609 1.089299 7 H 2.118857 3.522183 4.424984 3.698691 1.092301 8 H 2.156638 2.630138 3.711595 2.866376 1.088192 9 C 3.765157 3.236097 2.179600 3.595271 5.163531 10 N 1.353495 2.496225 2.801676 3.283072 2.447560 11 H 2.053300 2.985267 2.892936 3.789343 3.373309 12 C 2.448636 3.043198 3.466214 3.906754 2.970403 13 H 3.315022 3.893237 4.070034 4.812872 4.002991 14 H 2.752552 2.651268 3.089984 3.516206 3.192636 15 H 2.844477 3.669993 4.315049 4.402449 2.829057 16 O 1.330286 2.455757 2.714924 2.613434 2.365812 17 H 1.919731 2.603203 2.415720 2.872006 3.237302 18 C 5.261964 4.659834 3.543082 4.983130 6.673203 19 H 5.591908 5.088563 3.981291 5.575973 7.049758 20 H 5.745802 5.356424 4.301832 5.592609 7.160018 21 H 5.820816 4.904143 3.776792 5.122090 7.139340 22 O 3.472164 2.411782 1.268840 2.824008 4.717463 23 O 3.292185 3.364766 2.593008 3.693980 4.719489 24 H 3.903684 4.461784 3.819150 5.132812 5.366056 25 N 3.890074 4.507390 3.986900 5.302888 5.274282 26 H 4.598912 5.421665 4.971449 6.213008 5.894286 27 C 4.615789 4.733593 4.053925 5.589544 5.980969 28 H 4.216788 3.960311 3.185754 4.794678 5.573992 29 H 4.971185 5.143950 4.630140 6.066069 6.187211 30 H 5.587565 5.617994 4.806616 6.419923 6.999264 6 7 8 9 10 6 H 0.000000 7 H 1.772877 0.000000 8 H 1.777884 1.778135 0.000000 9 C 5.358828 5.852246 5.612534 0.000000 10 N 3.346401 2.752651 2.737923 3.847753 0.000000 11 H 4.172563 3.626931 3.749198 3.317789 1.028272 12 C 3.981083 3.274461 2.704754 4.798286 1.448939 13 H 5.024037 4.189206 3.784428 5.026642 2.061088 14 H 4.054432 3.778970 2.686521 4.708414 2.117302 15 H 3.893806 2.878868 2.410750 5.774644 2.113232 16 O 2.531896 2.749594 3.282552 3.405975 2.286644 17 H 3.442036 3.671215 4.032754 2.514302 2.466636 18 C 6.856903 7.347117 7.092660 1.511700 5.214986 19 H 7.383338 7.671289 7.391233 2.125860 5.275241 20 H 7.281272 7.748236 7.707423 2.151134 5.770809 21 H 7.233694 7.919854 7.472029 2.153704 5.878323 22 O 4.912862 5.564938 4.955431 1.272070 3.613580 23 O 4.926474 5.229563 5.366346 1.247664 3.439731 24 H 5.957016 5.606230 5.881313 2.745231 3.245890 25 N 6.015887 5.468803 5.645807 3.354659 2.922606 26 H 6.686260 5.924776 6.288363 4.281481 3.560037 27 C 6.723802 6.351213 6.141924 3.428223 3.614455 28 H 6.227856 6.116781 5.671106 2.758965 3.406922 29 H 7.040045 6.497026 6.197099 4.389318 3.794516 30 H 7.689391 7.375230 7.199313 3.748771 4.660763 11 12 13 14 15 11 H 0.000000 12 C 2.094830 0.000000 13 H 2.232144 1.090249 0.000000 14 H 2.729645 1.095006 1.774882 0.000000 15 H 2.915685 1.093298 1.764917 1.780739 0.000000 16 O 2.501061 3.637428 4.342374 3.993416 4.071330 17 H 2.286551 3.853731 4.379294 4.162880 4.501412 18 C 4.548974 6.063950 6.116929 5.937654 7.094700 19 H 4.501638 5.967980 5.828900 5.876511 7.036553 20 H 5.050244 6.774081 6.828258 6.766363 7.764546 21 H 5.328483 6.614684 6.729939 6.319674 7.648699 22 O 3.354316 4.290030 4.641506 3.937364 5.263704 23 O 2.852197 4.657815 4.918772 4.829927 5.526938 24 H 2.237953 4.202945 3.975668 4.676651 5.090010 25 N 1.913171 3.595836 3.167431 4.136757 4.476821 26 H 2.605513 4.146688 3.566625 4.831018 4.891008 27 C 2.759601 3.870815 3.291335 4.095804 4.875368 28 H 2.714067 3.646772 3.303246 3.606094 4.727361 29 H 3.099223 3.660690 2.844721 3.902605 4.579206 30 H 3.755222 4.967718 4.359498 5.152031 5.970020 16 17 18 19 20 16 O 0.000000 17 H 1.000470 0.000000 18 C 4.855289 3.911226 0.000000 19 H 5.345654 4.401252 1.094274 0.000000 20 H 5.107959 4.130792 1.089070 1.771679 0.000000 21 H 5.491042 4.619226 1.089623 1.765573 1.793692 22 O 3.501709 2.863777 2.364022 2.821858 3.241303 23 O 2.612701 1.617888 2.378312 2.904963 2.537637 24 H 3.655849 2.873482 3.340915 3.081503 3.549538 25 N 3.967392 3.355265 4.011191 3.589675 4.391007 26 H 4.636884 4.092615 4.810681 4.309229 5.058774 27 C 4.899856 4.243938 3.775305 3.073658 4.402346 28 H 4.566298 3.909079 3.217147 2.655989 4.042972 29 H 5.481949 4.971111 4.801514 4.070101 5.479748 30 H 5.721200 4.955737 3.651887 2.732392 4.173867 21 22 23 24 25 21 H 0.000000 22 O 2.537287 0.000000 23 O 3.220673 2.237219 0.000000 24 H 4.363303 3.505634 2.211719 0.000000 25 N 4.951259 3.821324 2.994686 1.015318 0.000000 26 H 5.794613 4.825950 3.802397 1.637707 1.012368 27 C 4.532611 3.642949 3.595921 2.049998 1.463036 28 H 3.811696 2.703022 3.228962 2.415570 2.092246 29 H 5.476749 4.397656 4.558133 2.946067 2.097607 30 H 4.398954 4.148781 4.007168 2.452476 2.160341 26 27 28 29 30 26 H 0.000000 27 C 2.053954 0.000000 28 H 2.943370 1.092631 0.000000 29 H 2.396900 1.092378 1.761273 0.000000 30 H 2.486596 1.097768 1.775781 1.772305 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 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 -1.822465 -0.335650 0.358472 2 8 0 -1.225208 -1.181761 -1.104620 3 1 0 -0.081261 -1.161664 -1.095675 4 1 0 -1.479501 -2.105426 -1.024680 5 6 0 -3.294482 -0.616861 0.209459 6 1 0 -3.475774 -1.686091 0.311683 7 1 0 -3.824607 -0.093608 1.008393 8 1 0 -3.669335 -0.275882 -0.753547 9 6 0 1.838383 -1.107285 -0.064819 10 7 0 -1.407801 0.942224 0.194029 11 1 0 -0.470422 1.200254 0.528818 12 6 0 -1.910267 1.774814 -0.880097 13 1 0 -1.338430 2.703048 -0.874976 14 1 0 -1.791585 1.296355 -1.857865 15 1 0 -2.963649 2.029196 -0.735261 16 8 0 -1.260617 -1.027538 1.346034 17 1 0 -0.264792 -0.941408 1.302972 18 6 0 3.343609 -1.172985 -0.188169 19 1 0 3.713305 -0.168101 -0.413932 20 1 0 3.790038 -1.502522 0.748943 21 1 0 3.635091 -1.828893 -1.007987 22 8 0 1.186061 -1.181855 -1.154350 23 8 0 1.335481 -0.941330 1.064877 24 1 0 1.611325 1.234578 1.349541 25 7 0 1.207096 2.045579 0.891560 26 1 0 1.301090 2.833554 1.520169 27 6 0 1.890514 2.306436 -0.375471 28 1 0 1.719322 1.466085 -1.052483 29 1 0 1.463070 3.196054 -0.843617 30 1 0 2.973563 2.458909 -0.281396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0641811 0.6097867 0.4857466 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 844.3753831236 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 = 844.3533670129 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.95D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 12780288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1574 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2063 1422. Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -649.901802229 A.U. after 17 cycles NFock= 17 Conv=0.55D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793614. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.80D+01 2.06D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.79D+00 5.37D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 1.40D-01 3.80D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 8.23D-04 2.90D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 5.26D-06 2.12D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.61D-08 1.37D-05. 79 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.38D-10 9.89D-07. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 6.32D-13 8.18D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 3.01D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 637 with 93 vectors. Isotropic polarizability for W= 0.000000 117.56 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25374 -19.24654 -19.22025 -19.21193 -14.43003 Alpha occ. eigenvalues -- -14.41547 -10.43126 -10.39707 -10.30744 -10.29998 Alpha occ. eigenvalues -- -10.28576 -10.27423 -1.18411 -1.16519 -1.10452 Alpha occ. eigenvalues -- -1.07003 -1.02322 -0.98382 -0.85799 -0.82909 Alpha occ. eigenvalues -- -0.79576 -0.76127 -0.69661 -0.66464 -0.65277 Alpha occ. eigenvalues -- -0.60161 -0.59537 -0.58856 -0.57547 -0.54211 Alpha occ. eigenvalues -- -0.53876 -0.53369 -0.53175 -0.51439 -0.50902 Alpha occ. eigenvalues -- -0.49733 -0.49130 -0.48562 -0.48094 -0.46835 Alpha occ. eigenvalues -- -0.46329 -0.45951 -0.45159 -0.43677 -0.38637 Alpha occ. eigenvalues -- -0.36933 -0.35888 -0.34902 -0.33715 -0.32870 Alpha virt. eigenvalues -- 0.09949 0.11027 0.11547 0.12900 0.14423 Alpha virt. eigenvalues -- 0.15266 0.16417 0.17649 0.18396 0.19388 Alpha virt. eigenvalues -- 0.19895 0.20240 0.20994 0.21428 0.22953 Alpha virt. eigenvalues -- 0.23743 0.23996 0.24710 0.25917 0.27535 Alpha virt. eigenvalues -- 0.29175 0.30205 0.30722 0.32803 0.34950 Alpha virt. eigenvalues -- 0.36338 0.37031 0.38338 0.39353 0.40171 Alpha virt. eigenvalues -- 0.41745 0.42002 0.42409 0.44089 0.44515 Alpha virt. eigenvalues -- 0.46557 0.47585 0.47839 0.48652 0.50672 Alpha virt. eigenvalues -- 0.51155 0.51982 0.53961 0.55513 0.57194 Alpha virt. eigenvalues -- 0.58074 0.58516 0.59525 0.61094 0.62139 Alpha virt. eigenvalues -- 0.63107 0.64840 0.65628 0.66429 0.66743 Alpha virt. eigenvalues -- 0.67709 0.68419 0.68810 0.69895 0.70199 Alpha virt. eigenvalues -- 0.70468 0.71349 0.73108 0.75316 0.76455 Alpha virt. eigenvalues -- 0.78106 0.80249 0.81602 0.81956 0.83669 Alpha virt. eigenvalues -- 0.84921 0.87200 0.89948 0.91331 0.93398 Alpha virt. eigenvalues -- 0.95258 0.96861 0.97944 1.00031 1.03160 Alpha virt. eigenvalues -- 1.03395 1.05114 1.07935 1.08730 1.10596 Alpha virt. eigenvalues -- 1.13050 1.14604 1.18648 1.19613 1.21598 Alpha virt. eigenvalues -- 1.23895 1.24890 1.26810 1.29055 1.30479 Alpha virt. eigenvalues -- 1.32059 1.35178 1.37143 1.40283 1.42254 Alpha virt. eigenvalues -- 1.44333 1.46207 1.48001 1.49347 1.50271 Alpha virt. eigenvalues -- 1.51255 1.51902 1.53236 1.54149 1.54793 Alpha virt. eigenvalues -- 1.55193 1.56219 1.57692 1.58913 1.59590 Alpha virt. eigenvalues -- 1.60317 1.60782 1.61675 1.63022 1.63676 Alpha virt. eigenvalues -- 1.64406 1.65234 1.66361 1.68868 1.69375 Alpha virt. eigenvalues -- 1.70646 1.71736 1.73055 1.74621 1.75907 Alpha virt. eigenvalues -- 1.77217 1.78189 1.79639 1.81276 1.83605 Alpha virt. eigenvalues -- 1.85183 1.87032 1.89121 1.89778 1.91033 Alpha virt. eigenvalues -- 1.92726 1.94106 1.94996 1.96015 1.96963 Alpha virt. eigenvalues -- 1.97983 2.01010 2.01733 2.07023 2.07578 Alpha virt. eigenvalues -- 2.11091 2.13116 2.13271 2.14215 2.15317 Alpha virt. eigenvalues -- 2.19749 2.21963 2.22952 2.25249 2.26989 Alpha virt. eigenvalues -- 2.29911 2.32043 2.33537 2.35888 2.40266 Alpha virt. eigenvalues -- 2.41575 2.42981 2.46151 2.46758 2.47146 Alpha virt. eigenvalues -- 2.48701 2.49486 2.51334 2.52534 2.53744 Alpha virt. eigenvalues -- 2.54872 2.57002 2.58019 2.58539 2.59440 Alpha virt. eigenvalues -- 2.60390 2.61675 2.63123 2.63427 2.64182 Alpha virt. eigenvalues -- 2.64660 2.65466 2.68116 2.69826 2.70639 Alpha virt. eigenvalues -- 2.70999 2.72876 2.76585 2.78020 2.78872 Alpha virt. eigenvalues -- 2.83683 2.85367 2.86809 2.87206 2.92627 Alpha virt. eigenvalues -- 2.93821 2.94813 2.96155 2.97148 3.00408 Alpha virt. eigenvalues -- 3.01878 3.05013 3.08042 3.10589 3.12554 Alpha virt. eigenvalues -- 3.15057 3.17728 3.21757 3.23314 3.25265 Alpha virt. eigenvalues -- 3.28406 3.30185 3.33584 3.34523 3.37999 Alpha virt. eigenvalues -- 3.39902 3.43583 3.46403 3.51322 3.53651 Alpha virt. eigenvalues -- 3.54945 3.61578 3.70489 3.73955 3.82662 Alpha virt. eigenvalues -- 3.85791 3.86998 3.87503 3.88228 3.89529 Alpha virt. eigenvalues -- 3.91352 3.92527 3.94503 3.96241 3.99980 Alpha virt. eigenvalues -- 4.06770 4.08268 4.11167 4.23359 4.27625 Alpha virt. eigenvalues -- 4.29583 4.83161 4.93109 4.95836 4.99244 Alpha virt. eigenvalues -- 5.01331 5.06348 5.08177 5.13102 5.17413 Alpha virt. eigenvalues -- 5.22294 5.44595 5.49398 5.65144 5.82560 Alpha virt. eigenvalues -- 5.90753 6.09651 23.83734 23.91672 24.02080 Alpha virt. eigenvalues -- 24.03059 24.05888 24.06387 35.70537 35.74521 Alpha virt. eigenvalues -- 50.03515 50.06170 50.11454 50.14123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739786 0.076963 -0.007385 -0.009561 0.336573 -0.022825 2 O 0.076963 8.151857 0.205799 0.299959 -0.039978 -0.000338 3 H -0.007385 0.205799 0.306920 -0.013868 0.002295 -0.000238 4 H -0.009561 0.299959 -0.013868 0.429635 -0.003561 0.001233 5 C 0.336573 -0.039978 0.002295 -0.003561 4.934671 0.391456 6 H -0.022825 -0.000338 -0.000238 0.001233 0.391456 0.521340 7 H -0.037701 0.004640 -0.000216 -0.000128 0.398006 -0.015420 8 H -0.025219 0.001353 0.000196 -0.000251 0.400879 -0.020830 9 C 0.006008 0.003683 -0.021956 0.001252 -0.000017 0.000001 10 N 0.407147 -0.060858 0.003426 0.004133 -0.076524 0.005893 11 H -0.036923 0.004041 -0.000509 -0.000454 0.004018 -0.000123 12 C -0.058823 -0.003930 -0.000897 0.000167 -0.004982 0.000168 13 H 0.006230 -0.000024 -0.000083 0.000024 -0.000290 0.000021 14 H -0.012118 0.014724 -0.000824 -0.000644 -0.003091 0.000141 15 H -0.006534 -0.001140 0.000140 0.000016 0.005392 -0.000074 16 O 0.355236 -0.050198 0.002527 0.005615 -0.057706 0.003253 17 H -0.037222 0.003609 0.002776 0.000447 0.003447 0.000045 18 C 0.000174 -0.000167 0.003088 0.000076 0.000001 0.000000 19 H -0.000021 0.000014 -0.000219 0.000003 -0.000000 -0.000000 20 H -0.000015 0.000024 -0.000207 -0.000009 -0.000000 0.000000 21 H -0.000003 0.000024 -0.000022 -0.000007 -0.000000 -0.000000 22 O 0.000715 -0.075424 0.166116 0.004537 0.000133 -0.000007 23 O 0.006218 -0.000629 0.005018 -0.000338 0.000152 0.000009 24 H 0.000419 -0.000041 -0.000140 0.000006 0.000026 -0.000004 25 N -0.001988 -0.000021 -0.000177 0.000008 -0.000082 0.000004 26 H 0.000033 0.000001 0.000009 0.000000 0.000001 -0.000000 27 C 0.000346 -0.000031 -0.000005 0.000014 0.000007 -0.000000 28 H 0.000166 0.000011 0.001077 -0.000059 0.000014 -0.000000 29 H 0.000032 -0.000001 0.000003 0.000000 0.000002 -0.000000 30 H -0.000014 -0.000001 -0.000025 0.000001 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.037701 -0.025219 0.006008 0.407147 -0.036923 -0.058823 2 O 0.004640 0.001353 0.003683 -0.060858 0.004041 -0.003930 3 H -0.000216 0.000196 -0.021956 0.003426 -0.000509 -0.000897 4 H -0.000128 -0.000251 0.001252 0.004133 -0.000454 0.000167 5 C 0.398006 0.400879 -0.000017 -0.076524 0.004018 -0.004982 6 H -0.015420 -0.020830 0.000001 0.005893 -0.000123 0.000168 7 H 0.517728 -0.019258 0.000003 0.002235 -0.000045 -0.000484 8 H -0.019258 0.519322 -0.000011 -0.003824 -0.000336 0.001162 9 C 0.000003 -0.000011 4.560898 -0.001422 0.002245 0.000031 10 N 0.002235 -0.003824 -0.001422 6.659048 0.337958 0.299187 11 H -0.000045 -0.000336 0.002245 0.337958 0.411636 -0.029733 12 C -0.000484 0.001162 0.000031 0.299187 -0.029733 4.794174 13 H -0.000048 0.000398 -0.000008 -0.021662 -0.012317 0.404180 14 H 0.000451 0.000347 0.000005 -0.042335 0.003888 0.408289 15 H -0.000464 -0.002190 -0.000003 -0.037334 0.002598 0.413535 16 O 0.000942 0.003490 0.001411 -0.062227 0.003630 0.002708 17 H -0.000156 -0.000197 -0.010215 -0.000717 0.004925 -0.000480 18 C 0.000000 0.000000 0.329418 -0.000044 -0.000028 0.000000 19 H -0.000000 -0.000000 -0.020730 -0.000004 -0.000045 0.000002 20 H -0.000000 -0.000000 -0.036239 0.000004 -0.000021 0.000000 21 H -0.000000 -0.000000 -0.031125 0.000000 -0.000002 0.000000 22 O 0.000014 0.000015 0.433898 -0.000194 0.000967 -0.000190 23 O 0.000004 0.000019 0.483227 -0.001964 0.003225 -0.000034 24 H -0.000000 -0.000001 -0.003601 0.002085 -0.010664 0.000291 25 N -0.000006 0.000003 -0.000454 -0.038289 0.085573 -0.002041 26 H 0.000001 0.000000 0.000026 0.000980 -0.003112 0.000029 27 C -0.000000 0.000000 -0.001220 0.002160 -0.010228 0.000229 28 H -0.000001 -0.000002 -0.000784 0.003442 -0.006142 -0.000135 29 H 0.000000 -0.000000 0.000014 0.000087 -0.002316 0.000377 30 H -0.000000 0.000000 0.000083 -0.000139 0.002345 -0.000021 13 14 15 16 17 18 1 C 0.006230 -0.012118 -0.006534 0.355236 -0.037222 0.000174 2 O -0.000024 0.014724 -0.001140 -0.050198 0.003609 -0.000167 3 H -0.000083 -0.000824 0.000140 0.002527 0.002776 0.003088 4 H 0.000024 -0.000644 0.000016 0.005615 0.000447 0.000076 5 C -0.000290 -0.003091 0.005392 -0.057706 0.003447 0.000001 6 H 0.000021 0.000141 -0.000074 0.003253 0.000045 0.000000 7 H -0.000048 0.000451 -0.000464 0.000942 -0.000156 0.000000 8 H 0.000398 0.000347 -0.002190 0.003490 -0.000197 0.000000 9 C -0.000008 0.000005 -0.000003 0.001411 -0.010215 0.329418 10 N -0.021662 -0.042335 -0.037334 -0.062227 -0.000717 -0.000044 11 H -0.012317 0.003888 0.002598 0.003630 0.004925 -0.000028 12 C 0.404180 0.408289 0.413535 0.002708 -0.000480 0.000000 13 H 0.533962 -0.022407 -0.025174 -0.000195 0.000060 -0.000001 14 H -0.022407 0.559311 -0.039348 0.000133 0.000011 0.000002 15 H -0.025174 -0.039348 0.559389 -0.000048 -0.000040 -0.000000 16 O -0.000195 0.000133 -0.000048 7.879770 0.315264 -0.000110 17 H 0.000060 0.000011 -0.000040 0.315264 0.344942 0.002168 18 C -0.000001 0.000002 -0.000000 -0.000110 0.002168 4.989406 19 H 0.000002 -0.000001 -0.000000 0.000007 -0.000021 0.389669 20 H -0.000000 -0.000000 0.000000 0.000013 -0.000001 0.393214 21 H -0.000000 -0.000001 0.000000 0.000010 -0.000205 0.389757 22 O -0.000015 0.000426 -0.000006 -0.000221 0.000143 -0.083704 23 O -0.000009 -0.000015 -0.000004 -0.035603 0.079161 -0.085082 24 H -0.000208 -0.000009 0.000017 0.000622 -0.000528 -0.001204 25 N 0.005684 -0.000260 -0.000308 -0.000019 0.000690 0.000102 26 H -0.000141 0.000016 0.000006 -0.000046 -0.000016 0.000026 27 C -0.000417 -0.000175 0.000097 -0.000029 -0.000050 -0.000071 28 H -0.000761 -0.000221 0.000106 -0.000043 0.000050 -0.002402 29 H 0.000382 0.000088 -0.000012 -0.000001 -0.000005 0.000110 30 H 0.000186 -0.000030 -0.000002 -0.000000 0.000009 -0.000286 19 20 21 22 23 24 1 C -0.000021 -0.000015 -0.000003 0.000715 0.006218 0.000419 2 O 0.000014 0.000024 0.000024 -0.075424 -0.000629 -0.000041 3 H -0.000219 -0.000207 -0.000022 0.166116 0.005018 -0.000140 4 H 0.000003 -0.000009 -0.000007 0.004537 -0.000338 0.000006 5 C -0.000000 -0.000000 -0.000000 0.000133 0.000152 0.000026 6 H -0.000000 0.000000 -0.000000 -0.000007 0.000009 -0.000004 7 H -0.000000 -0.000000 -0.000000 0.000014 0.000004 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000015 0.000019 -0.000001 9 C -0.020730 -0.036239 -0.031125 0.433898 0.483227 -0.003601 10 N -0.000004 0.000004 0.000000 -0.000194 -0.001964 0.002085 11 H -0.000045 -0.000021 -0.000002 0.000967 0.003225 -0.010664 12 C 0.000002 0.000000 0.000000 -0.000190 -0.000034 0.000291 13 H 0.000002 -0.000000 -0.000000 -0.000015 -0.000009 -0.000208 14 H -0.000001 -0.000000 -0.000001 0.000426 -0.000015 -0.000009 15 H -0.000000 0.000000 0.000000 -0.000006 -0.000004 0.000017 16 O 0.000007 0.000013 0.000010 -0.000221 -0.035603 0.000622 17 H -0.000021 -0.000001 -0.000205 0.000143 0.079161 -0.000528 18 C 0.389669 0.393214 0.389757 -0.083704 -0.085082 -0.001204 19 H 0.526579 -0.018033 -0.017547 -0.000453 0.000151 -0.000549 20 H -0.018033 0.529422 -0.019289 0.004237 0.008824 0.000265 21 H -0.017547 -0.019289 0.527258 0.007612 0.003755 0.000238 22 O -0.000453 0.004237 0.007612 8.081063 -0.087976 -0.000205 23 O 0.000151 0.008824 0.003755 -0.087976 8.102437 0.025482 24 H -0.000549 0.000265 0.000238 -0.000205 0.025482 0.477492 25 N -0.000593 -0.000005 -0.000002 0.000046 -0.008605 0.350959 26 H -0.000012 -0.000004 -0.000001 -0.000017 -0.000054 -0.025873 27 C 0.002565 -0.000132 0.000046 -0.005336 0.001010 -0.037347 28 H -0.002043 0.000458 -0.000017 0.017955 -0.003352 -0.005408 29 H 0.000047 -0.000008 -0.000003 -0.000077 0.000033 0.008227 30 H 0.001841 -0.000033 -0.000053 -0.000024 -0.000083 -0.008910 25 26 27 28 29 30 1 C -0.001988 0.000033 0.000346 0.000166 0.000032 -0.000014 2 O -0.000021 0.000001 -0.000031 0.000011 -0.000001 -0.000001 3 H -0.000177 0.000009 -0.000005 0.001077 0.000003 -0.000025 4 H 0.000008 0.000000 0.000014 -0.000059 0.000000 0.000001 5 C -0.000082 0.000001 0.000007 0.000014 0.000002 -0.000000 6 H 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 7 H -0.000006 0.000001 -0.000000 -0.000001 0.000000 -0.000000 8 H 0.000003 0.000000 0.000000 -0.000002 -0.000000 0.000000 9 C -0.000454 0.000026 -0.001220 -0.000784 0.000014 0.000083 10 N -0.038289 0.000980 0.002160 0.003442 0.000087 -0.000139 11 H 0.085573 -0.003112 -0.010228 -0.006142 -0.002316 0.002345 12 C -0.002041 0.000029 0.000229 -0.000135 0.000377 -0.000021 13 H 0.005684 -0.000141 -0.000417 -0.000761 0.000382 0.000186 14 H -0.000260 0.000016 -0.000175 -0.000221 0.000088 -0.000030 15 H -0.000308 0.000006 0.000097 0.000106 -0.000012 -0.000002 16 O -0.000019 -0.000046 -0.000029 -0.000043 -0.000001 -0.000000 17 H 0.000690 -0.000016 -0.000050 0.000050 -0.000005 0.000009 18 C 0.000102 0.000026 -0.000071 -0.002402 0.000110 -0.000286 19 H -0.000593 -0.000012 0.002565 -0.002043 0.000047 0.001841 20 H -0.000005 -0.000004 -0.000132 0.000458 -0.000008 -0.000033 21 H -0.000002 -0.000001 0.000046 -0.000017 -0.000003 -0.000053 22 O 0.000046 -0.000017 -0.005336 0.017955 -0.000077 -0.000024 23 O -0.008605 -0.000054 0.001010 -0.003352 0.000033 -0.000083 24 H 0.350959 -0.025873 -0.037347 -0.005408 0.008227 -0.008910 25 N 6.603893 0.368090 0.277156 -0.036101 -0.031782 -0.033824 26 H 0.368090 0.479568 -0.037648 0.007830 -0.007399 -0.004101 27 C 0.277156 -0.037648 4.835767 0.395489 0.407623 0.414184 28 H -0.036101 0.007830 0.395489 0.560656 -0.022376 -0.036396 29 H -0.031782 -0.007399 0.407623 -0.022376 0.550911 -0.031259 30 H -0.033824 -0.004101 0.414184 -0.036396 -0.031259 0.580830 Mulliken charges: 1 1 C 0.320304 2 O -0.533921 3 H 0.347380 4 H 0.281756 5 C -0.290841 6 H 0.136295 7 H 0.149904 8 H 0.144935 9 C 0.305584 10 N -0.380247 11 H 0.245948 12 C -0.222780 13 H 0.132627 14 H 0.133645 15 H 0.131386 16 O -0.368187 17 H 0.292107 18 C -0.324113 19 H 0.139390 20 H 0.137533 21 H 0.139578 22 O -0.464029 23 O -0.494979 24 H 0.228561 25 N -0.537653 26 H 0.221809 27 C -0.244005 28 H 0.128988 29 H 0.127302 30 H 0.115723 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320304 2 O 0.095215 5 C 0.140292 9 C 0.305584 10 N -0.134300 12 C 0.174879 16 O -0.076080 18 C 0.092387 22 O -0.464029 23 O -0.494979 25 N -0.087282 27 C 0.128009 APT charges: 1 1 C 1.715222 2 O -1.199467 3 H 0.904827 4 H 0.270704 5 C -0.077754 6 H 0.018806 7 H 0.013123 8 H 0.030742 9 C 1.328341 10 N -1.017244 11 H 0.432172 12 C 0.374673 13 H 0.012730 14 H -0.023689 15 H -0.031047 16 O -1.042074 17 H 0.658080 18 C -0.101407 19 H 0.021194 20 H 0.009578 21 H 0.014353 22 O -1.202111 23 O -1.111070 24 H 0.228509 25 N -0.601419 26 H 0.148230 27 C 0.308161 28 H 0.006833 29 H -0.018019 30 H -0.070977 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.715222 2 O -0.023935 5 C -0.015082 9 C 1.328341 10 N -0.585072 12 C 0.332667 16 O -0.383994 18 C -0.056283 22 O -1.202111 23 O -1.111070 25 N -0.224680 27 C 0.225998 Electronic spatial extent (au): = 2590.8343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8655 Y= 2.3981 Z= -0.7695 Tot= 2.6631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0128 YY= -65.9502 ZZ= -81.7398 XY= 5.0554 XZ= 3.6639 YZ= 2.6480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2215 YY= 4.2841 ZZ= -11.5055 XY= 5.0554 XZ= 3.6639 YZ= 2.6480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6968 YYY= -1.4906 ZZZ= 5.5134 XYY= 0.1119 XXY= -3.5783 XXZ= -1.8559 XZZ= 0.6201 YZZ= 10.2493 YYZ= -2.7556 XYZ= 2.0458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1845.5008 YYYY= -876.0819 ZZZZ= -401.6179 XXXY= 7.2588 XXXZ= 2.9030 YYYX= 48.7310 YYYZ= 37.6577 ZZZX= 16.6686 ZZZY= 19.2227 XXYY= -455.0895 XXZZ= -403.2101 YYZZ= -218.2232 XXYZ= 9.8918 YYXZ= 26.4442 ZZXY= 9.8204 N-N= 8.443533670129D+02 E-N=-3.212731582086D+03 KE= 6.476788649749D+02 Exact polarizability: 132.420 0.748 113.609 -0.880 1.033 106.661 Approx polarizability: 110.119 1.114 105.073 0.028 2.039 112.212 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001531316 -0.002158969 -0.003743165 2 8 0.003439573 0.002128715 0.003726614 3 1 -0.003515498 -0.000000837 -0.000062401 4 1 -0.000006075 -0.000006452 0.000000740 5 6 0.000001333 -0.000000014 -0.000000425 6 1 -0.000001078 -0.000000678 -0.000000172 7 1 0.000000060 0.000000557 0.000000078 8 1 -0.000000997 -0.000001974 0.000000392 9 6 0.000005579 0.000005830 -0.000007959 10 7 0.000013185 0.000006493 0.000019750 11 1 -0.000007222 -0.000001816 -0.000007532 12 6 0.000000889 0.000005659 -0.000010912 13 1 0.000001245 -0.000000898 0.000001269 14 1 -0.000000815 -0.000000604 0.000000487 15 1 -0.000000949 -0.000003731 -0.000000331 16 8 0.000588332 -0.000053964 0.000015129 17 1 -0.000013593 0.000059721 0.000067166 18 6 -0.000002021 -0.000003863 0.000006520 19 1 0.000000609 0.000000436 -0.000002946 20 1 0.000000351 0.000002187 0.000000217 21 1 -0.000000277 -0.000000058 0.000000890 22 8 0.001601880 0.000032191 0.000080858 23 8 -0.000577527 -0.000007688 -0.000075394 24 1 -0.000000368 -0.000005340 -0.000001268 25 7 0.000007636 0.000000450 -0.000003978 26 1 -0.000000930 0.000002711 0.000000816 27 6 -0.000008041 0.000002613 -0.000003754 28 1 0.000001759 -0.000000277 0.000000003 29 1 0.000002862 -0.000000992 -0.000000627 30 1 0.000001411 0.000000590 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743165 RMS 0.000862178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06619 0.00012 0.00015 0.00043 0.00073 Eigenvalues --- 0.00092 0.00109 0.00137 0.00167 0.00203 Eigenvalues --- 0.00245 0.00322 0.00467 0.00493 0.00662 Eigenvalues --- 0.00711 0.00830 0.01112 0.01380 0.01646 Eigenvalues --- 0.01986 0.02523 0.02976 0.03302 0.03880 Eigenvalues --- 0.04171 0.04301 0.04598 0.04757 0.05094 Eigenvalues --- 0.05711 0.06440 0.06948 0.07785 0.07937 Eigenvalues --- 0.08429 0.08601 0.09572 0.09807 0.09864 Eigenvalues --- 0.09989 0.10360 0.10795 0.11011 0.11084 Eigenvalues --- 0.12057 0.13061 0.13771 0.14877 0.15071 Eigenvalues --- 0.15703 0.16820 0.18037 0.19810 0.21656 Eigenvalues --- 0.22005 0.23752 0.29351 0.31665 0.32700 Eigenvalues --- 0.33025 0.41693 0.45242 0.54295 0.59452 Eigenvalues --- 0.66394 0.70419 0.73735 0.77074 0.79735 Eigenvalues --- 0.80236 0.83841 0.83928 0.85197 0.86180 Eigenvalues --- 0.86832 0.92185 0.93982 1.03888 1.09190 Eigenvalues --- 1.11124 1.12395 1.17259 1.39571 Eigenvectors required to have negative eigenvalues: X3 Z2 Z1 Y1 Y2 1 0.62708 -0.39013 0.38902 0.25621 -0.19803 X22 Z3 Y4 X1 X7 1 -0.18193 -0.15502 -0.15397 0.12188 0.10544 RFO step: Lambda0=7.135923427D-04 Lambda=-2.25726184D-04. Linear search not attempted -- option 19 set. B after Tr= -0.001817 -0.000077 -0.000815 Rot= 1.000000 -0.000200 0.000159 -0.000095 Ang= -0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.44396 -0.00153 0.00000 -0.00629 -0.00802 -3.45198 Y1 0.63429 -0.00216 0.00000 0.01106 0.01060 0.64488 Z1 -0.67741 -0.00374 0.00000 0.01065 0.00900 -0.66842 X2 -2.31531 0.00344 0.00000 0.01834 0.01545 -2.29986 Y2 2.23320 0.00213 0.00000 -0.01603 -0.01737 2.21584 Z2 2.08743 0.00373 0.00000 -0.04171 -0.04237 2.04506 X3 -0.15356 -0.00352 0.00000 0.08225 0.07937 -0.07419 Y3 2.19523 -0.00000 0.00000 -0.01438 -0.01529 2.17993 Z3 2.07053 -0.00006 0.00000 -0.02439 -0.02435 2.04617 X4 -2.79585 -0.00001 0.00000 0.00486 0.00169 -2.79417 Y4 3.97868 -0.00001 0.00000 -0.01987 -0.02124 3.95744 Z4 1.93636 0.00000 0.00000 -0.04374 -0.04386 1.89251 X5 -6.22567 0.00000 0.00000 -0.00905 -0.01097 -6.23663 Y5 1.16570 -0.00000 0.00000 0.00717 0.00606 1.17176 Z5 -0.39582 -0.00000 0.00000 0.00775 0.00542 -0.39040 X6 -6.56826 -0.00000 0.00000 -0.01232 -0.01456 -6.58282 Y6 3.18625 -0.00000 0.00000 0.00780 0.00670 3.19295 Z6 -0.58900 -0.00000 0.00000 0.01621 0.01457 -0.57442 X7 -7.22746 0.00000 0.00000 -0.00595 -0.00720 -7.23466 Y7 0.17690 0.00000 0.00000 0.01215 0.01146 0.18835 Z7 -1.90559 0.00000 0.00000 0.00280 -0.00024 -1.90583 X8 -6.93404 -0.00000 0.00000 -0.01011 -0.01248 -6.94652 Y8 0.52134 -0.00000 0.00000 -0.00046 -0.00243 0.51891 Z8 1.42400 0.00000 0.00000 0.00485 0.00204 1.42603 X9 3.47404 0.00001 0.00000 -0.00155 -0.00381 3.47023 Y9 2.09247 0.00001 0.00000 0.00189 0.00243 2.09489 Z9 0.12249 -0.00001 0.00000 0.00611 0.00724 0.12973 X10 -2.66036 0.00001 0.00000 -0.02022 -0.02158 -2.68193 Y10 -1.78055 0.00001 0.00000 -0.00779 -0.00823 -1.78877 Z10 -0.36666 0.00002 0.00000 -0.01802 -0.02040 -0.38706 X11 -0.88897 -0.00001 0.00000 -0.01801 -0.01907 -0.90804 Y11 -2.26815 -0.00000 0.00000 0.00539 0.00554 -2.26261 Z11 -0.99932 -0.00001 0.00000 -0.01492 -0.01693 -1.01625 X12 -3.60988 0.00000 0.00000 0.01887 0.01716 -3.59272 Y12 -3.35391 0.00001 0.00000 0.01007 0.00864 -3.34528 Z12 1.66314 -0.00001 0.00000 0.01446 0.01116 1.67430 X13 -2.52927 0.00000 0.00000 0.00598 0.00462 -2.52465 Y13 -5.10802 -0.00000 0.00000 0.00194 0.00073 -5.10730 Z13 1.65347 0.00000 0.00000 -0.00193 -0.00559 1.64788 X14 -3.38560 -0.00000 0.00000 0.06604 0.06357 -3.32204 Y14 -2.44976 -0.00000 0.00000 0.01569 0.01358 -2.43618 Z14 3.51086 0.00000 0.00000 0.00651 0.00366 3.51452 X15 -5.60048 -0.00000 0.00000 0.00933 0.00778 -5.59271 Y15 -3.83462 -0.00000 0.00000 0.02084 0.01912 -3.81551 Z15 1.38944 -0.00000 0.00000 0.06360 0.05948 1.44893 X16 -2.38222 0.00059 0.00000 -0.02464 -0.02601 -2.40823 Y16 1.94177 -0.00005 0.00000 -0.00475 -0.00426 1.93751 Z16 -2.54364 0.00002 0.00000 -0.02242 -0.02322 -2.56686 X17 -0.50038 -0.00001 0.00000 -0.03259 -0.03396 -0.53435 Y17 1.77900 0.00006 0.00000 0.00659 0.00741 1.78641 Z17 -2.46226 0.00007 0.00000 -0.02202 -0.02229 -2.48455 X18 6.31851 -0.00000 0.00000 -0.00532 -0.00768 6.31083 Y18 2.21662 -0.00000 0.00000 -0.00054 0.00043 2.21705 Z18 0.35559 0.00001 0.00000 0.02169 0.02377 0.37936 X19 7.01713 0.00000 0.00000 -0.01079 -0.01293 7.00420 Y19 0.31766 0.00000 0.00000 0.00345 0.00438 0.32204 Z19 0.78222 -0.00000 0.00000 0.04755 0.04909 0.83131 X20 7.16213 0.00000 0.00000 0.00369 0.00178 7.16391 Y20 2.83935 0.00000 0.00000 -0.02031 -0.01846 2.82089 Z20 -1.41530 0.00000 0.00000 0.01939 0.02198 -1.39332 X21 6.86933 -0.00000 0.00000 -0.01249 -0.01558 6.85375 Y21 3.45610 -0.00000 0.00000 0.01572 0.01618 3.47229 Z21 1.90482 0.00000 0.00000 0.01124 0.01400 1.91881 X22 2.24133 0.00160 0.00000 -0.00418 -0.00712 2.23421 Y22 2.23338 0.00003 0.00000 -0.00893 -0.00946 2.22392 Z22 2.18141 0.00008 0.00000 0.01538 0.01617 2.19757 X23 2.52369 -0.00058 0.00000 -0.00518 -0.00671 2.51699 Y23 1.77886 -0.00001 0.00000 0.01848 0.01968 1.79854 Z23 -2.01233 -0.00008 0.00000 0.01274 0.01344 -1.99888 X24 3.04496 -0.00000 0.00000 0.01485 0.01429 3.05926 Y24 -2.33301 -0.00001 0.00000 -0.00973 -0.00820 -2.34122 Z24 -2.55026 -0.00000 0.00000 -0.01148 -0.01226 -2.56252 X25 2.28108 0.00001 0.00000 0.00822 0.00768 2.28876 Y25 -3.86558 0.00000 0.00000 -0.00447 -0.00343 -3.86902 Z25 -1.68480 -0.00000 0.00000 -0.00918 -0.01081 -1.69562 X26 2.45870 -0.00000 0.00000 0.00741 0.00753 2.46624 Y26 -5.35464 0.00000 0.00000 -0.00710 -0.00556 -5.36020 Z26 -2.87270 0.00000 0.00000 -0.00595 -0.00812 -2.88083 X27 3.57255 -0.00001 0.00000 -0.00005 -0.00126 3.57129 Y27 -4.35853 0.00000 0.00000 -0.00445 -0.00413 -4.36266 Z27 0.70954 -0.00000 0.00000 -0.00516 -0.00659 0.70295 X28 3.24905 0.00000 0.00000 -0.00596 -0.00788 3.24117 Y28 -2.77050 -0.00000 0.00000 -0.00640 -0.00665 -2.77715 Z28 1.98890 0.00000 0.00000 -0.00414 -0.00504 1.98387 X29 2.76480 0.00000 0.00000 -0.00282 -0.00398 2.76082 Y29 -6.03967 -0.00000 0.00000 -0.00507 -0.00525 -6.04492 Z29 1.59421 -0.00000 0.00000 -0.00900 -0.01135 1.58285 X30 5.61922 0.00000 0.00000 0.00098 -0.00012 5.61910 Y30 -4.64667 0.00000 0.00000 -0.00375 -0.00297 -4.64963 Z30 0.53176 -0.00000 0.00000 0.00328 0.00239 0.53415 Item Value Threshold Converged? Maximum Force 0.003743 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.079368 0.001800 NO RMS Displacement 0.019264 0.001200 NO Predicted change in Energy= 2.451648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826707 0.341257 -0.353710 2 8 0 -1.217033 1.172571 1.082199 3 1 0 -0.039261 1.153572 1.082788 4 1 0 -1.478609 2.094188 1.001473 5 6 0 -3.300285 0.620067 -0.206591 6 1 0 -3.483478 1.689637 -0.303971 7 1 0 -3.828417 0.099672 -1.008519 8 1 0 -3.675939 0.274598 0.754624 9 6 0 1.836368 1.108570 0.068651 10 7 0 -1.419219 -0.946577 -0.204826 11 1 0 -0.480516 -1.197320 -0.537776 12 6 0 -1.901187 -1.770244 0.886004 13 1 0 -1.335988 -2.702664 0.872020 14 1 0 -1.757946 -1.289170 1.859802 15 1 0 -2.959534 -2.019079 0.766738 16 8 0 -1.274381 1.025284 -1.358323 17 1 0 -0.282763 0.945328 -1.314770 18 6 0 3.339547 1.173212 0.200749 19 1 0 3.706462 0.170416 0.439911 20 1 0 3.790980 1.492752 -0.737311 21 1 0 3.626849 1.837456 1.015393 22 8 0 1.182293 1.176850 1.162905 23 8 0 1.331933 0.951745 -1.057762 24 1 0 1.618889 -1.238918 -1.356027 25 7 0 1.211159 -2.047396 -0.897281 26 1 0 1.305077 -2.836496 -1.524468 27 6 0 1.889846 -2.308622 0.371986 28 1 0 1.715155 -1.469604 1.049818 29 1 0 1.460961 -3.198833 0.837610 30 1 0 2.973497 -2.460479 0.282660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.767660 0.000000 3 H 2.432765 1.177926 0.000000 4 H 2.242868 0.961414 1.721364 0.000000 5 C 1.506921 2.511211 3.547028 2.636466 0.000000 6 H 2.136701 2.706584 3.751413 2.426385 1.089505 7 H 2.119901 3.513053 4.454433 3.679641 1.092164 8 H 2.156967 2.638158 3.755757 2.863582 1.088301 9 C 3.766334 3.217861 2.132717 3.581993 5.167165 10 N 1.358945 2.487589 2.823625 3.271840 2.448017 11 H 2.052640 2.963639 2.889226 3.768222 3.371005 12 C 2.449669 3.027659 3.471915 3.889183 2.977387 13 H 3.317933 3.882753 4.073878 4.800717 4.007794 14 H 2.750029 2.637692 3.086198 3.501695 3.208423 15 H 2.847787 3.649994 4.323609 4.378036 2.833474 16 O 1.334992 2.445635 2.738796 2.598634 2.365370 17 H 1.916324 2.582626 2.418872 2.848667 3.230989 18 C 5.262106 4.641054 3.492094 4.970310 6.675273 19 H 5.592404 5.065338 3.925599 5.558886 7.050862 20 H 5.747304 5.337915 4.254240 5.581547 7.164446 21 H 5.818447 4.889757 3.729960 5.111928 7.138660 22 O 3.471659 2.400687 1.224399 2.819214 4.720067 23 O 3.293234 3.335480 2.550071 3.666711 4.721434 24 H 3.920934 4.450020 3.797537 5.124636 5.382871 25 N 3.902533 4.492510 3.966160 5.290826 5.286354 26 H 4.612685 5.406327 4.952340 6.200075 5.907113 27 C 4.621825 4.719726 4.026597 5.579201 5.987440 28 H 4.218281 3.947134 3.155965 4.785716 5.576731 29 H 4.975966 5.132314 4.610228 6.056731 6.192238 30 H 5.594341 5.603469 4.772660 6.409597 7.006388 6 7 8 9 10 6 H 0.000000 7 H 1.772952 0.000000 8 H 1.777638 1.778348 0.000000 9 C 5.364443 5.853884 5.617080 0.000000 10 N 3.349720 2.746780 2.739452 3.859697 0.000000 11 H 4.172166 3.621082 3.748008 3.324580 1.027078 12 C 3.986284 3.286339 2.710791 4.788001 1.449355 13 H 5.028616 4.195441 3.788567 5.023420 2.061641 14 H 4.066038 3.800395 2.710256 4.677229 2.120093 15 H 3.895575 2.897517 2.402985 5.768031 2.113473 16 O 2.536362 2.739018 3.285659 3.423441 2.289055 17 H 3.438064 3.657948 4.030622 2.535984 2.470387 18 C 6.861130 7.348097 7.094458 1.510357 5.225308 19 H 7.386246 7.673158 7.389840 2.124905 5.285448 20 H 7.290014 7.750448 7.711333 2.148879 5.777546 21 H 7.233210 7.918150 7.472699 2.152538 5.890889 22 O 4.917732 5.566202 4.958141 1.276663 3.625947 23 O 4.929591 5.230456 5.368617 1.244128 3.449632 24 H 5.976404 5.620119 5.897523 2.754578 3.262028 25 N 6.029681 5.479015 5.657223 3.359172 2.934311 26 H 6.701175 5.936333 6.299499 4.287638 3.568618 27 C 6.731687 6.356431 6.147959 3.431046 3.624609 28 H 6.232121 6.118053 5.673911 2.761225 3.416428 29 H 7.046121 6.501219 6.201560 4.391577 3.801942 30 H 7.698060 7.381569 7.205442 3.751930 4.671776 11 12 13 14 15 11 H 0.000000 12 C 2.091338 0.000000 13 H 2.232805 1.090437 0.000000 14 H 2.718206 1.095552 1.775311 0.000000 15 H 2.919345 1.093728 1.764731 1.780834 0.000000 16 O 2.498697 3.639350 4.344632 3.993352 4.077226 17 H 2.287743 3.851887 4.381687 4.152957 4.503941 18 C 4.556064 6.049694 6.110126 5.899171 7.084454 19 H 4.511913 5.950704 5.819588 5.831486 7.023973 20 H 5.051928 6.758924 6.817423 6.728645 7.756582 21 H 5.337850 6.602380 6.727778 6.283695 7.636434 22 O 3.360644 4.274329 4.634326 3.900247 5.246488 23 O 2.858992 4.651936 4.919000 4.804293 5.529130 24 H 2.253612 4.207130 3.979704 4.663378 5.106539 25 N 1.927080 3.597723 3.169820 4.122135 4.490483 26 H 2.617022 4.150589 3.568794 4.819711 4.909654 27 C 2.771512 3.863418 3.288055 4.069308 4.874029 28 H 2.723153 3.632512 3.295682 3.570862 4.715376 29 H 3.109191 3.653388 2.840825 3.879825 4.575764 30 H 3.768142 4.960140 4.356335 5.123075 5.969089 16 17 18 19 20 16 O 0.000000 17 H 0.995789 0.000000 18 C 4.872466 3.933174 0.000000 19 H 5.364069 4.426433 1.094269 0.000000 20 H 5.124653 4.150725 1.088970 1.772447 0.000000 21 H 5.506015 4.637954 1.089682 1.765373 1.793804 22 O 3.523465 2.887709 2.362097 2.811949 3.242818 23 O 2.624617 1.635034 2.379793 2.914085 2.538167 24 H 3.673912 2.896362 3.347026 3.093473 3.544405 25 N 3.978924 3.370831 4.013481 3.596291 4.383345 26 H 4.646994 4.106994 4.815932 4.320527 5.053881 27 C 4.911337 4.260701 3.775463 3.074139 4.392641 28 H 4.578311 3.926175 3.216216 2.650840 4.034654 29 H 5.490663 4.984715 4.800985 4.068449 5.469948 30 H 5.734792 4.975394 3.653001 2.735612 4.163731 21 22 23 24 25 21 H 0.000000 22 O 2.536536 0.000000 23 O 3.217001 2.237057 0.000000 24 H 4.372598 3.517324 2.229419 0.000000 25 N 4.958423 3.826351 3.005859 1.015051 0.000000 26 H 5.804080 4.831562 3.816975 1.636797 1.012354 27 C 4.541048 3.643446 3.603532 2.050296 1.462838 28 H 3.820001 2.701935 3.232906 2.418795 2.092618 29 H 5.485151 4.396598 4.564688 2.945887 2.097154 30 H 4.408630 4.148905 4.016807 2.452034 2.160726 26 27 28 29 30 26 H 0.000000 27 C 2.053568 0.000000 28 H 2.943383 1.092668 0.000000 29 H 2.394786 1.092348 1.760647 0.000000 30 H 2.488117 1.097879 1.775891 1.772259 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 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 -1.826693 -0.338554 0.346529 2 8 0 -1.213798 -1.169789 -1.088054 3 1 0 -0.035999 -1.152814 -1.084815 4 1 0 -1.477215 -2.091018 -1.008902 5 6 0 -3.300263 -0.614717 0.194419 6 1 0 -3.485606 -1.684046 0.290361 7 1 0 -3.830097 -0.094043 0.995043 8 1 0 -3.672208 -0.267849 -0.767735 9 6 0 1.836409 -1.111829 -0.064574 10 7 0 -1.416515 0.948694 0.199980 11 1 0 -0.478467 1.197563 0.536166 12 6 0 -1.893533 1.774043 -0.891754 13 1 0 -1.326783 2.705479 -0.875205 14 1 0 -1.747964 1.293486 -1.865462 15 1 0 -2.951833 2.024602 -0.775720 16 8 0 -1.278799 -1.024316 1.352385 17 1 0 -0.286909 -0.946030 1.312106 18 6 0 3.339895 -1.178950 -0.191855 19 1 0 3.709303 -0.176599 -0.429037 20 1 0 3.787738 -1.500000 0.747410 21 1 0 3.628694 -1.843049 -1.006088 22 8 0 1.185766 -1.178128 -1.160993 23 8 0 1.328597 -0.955020 1.060323 24 1 0 1.618344 1.234912 1.361243 25 7 0 1.213490 2.044449 0.901818 26 1 0 1.306730 2.832895 1.529928 27 6 0 1.896733 2.305503 -0.365038 28 1 0 1.722799 1.467317 -1.044094 29 1 0 1.470886 3.196813 -0.831347 30 1 0 2.980348 2.455428 -0.272085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0639656 0.6095109 0.4856606 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 844.4321902342 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 = 844.4101911711 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.96D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000802 0.001282 0.001047 Ang= -0.21 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 12979200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2078. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1323 723. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2078. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1193 967. Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -649.901561925 A.U. after 15 cycles NFock= 15 Conv=0.66D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793614. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.80D+01 2.10D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.78D+00 5.69D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 1.41D-01 3.46D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 8.35D-04 3.11D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 5.30D-06 2.25D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.63D-08 1.29D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.40D-10 9.92D-07. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 6.47D-13 8.15D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 3.07D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 117.34 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085354 -0.000006943 -0.000155925 2 8 -0.001013682 0.000123675 -0.000070234 3 1 0.000437666 -0.000030660 0.000224542 4 1 -0.000006251 -0.000027214 0.000036567 5 6 0.000005379 -0.000009160 -0.000016663 6 1 0.000005940 -0.000004247 0.000004696 7 1 -0.000015482 0.000006249 0.000006632 8 1 0.000006463 -0.000003461 -0.000002666 9 6 0.000204006 0.000005288 -0.000072512 10 7 -0.000167644 -0.000074927 0.000162664 11 1 0.000016669 -0.000004113 0.000004182 12 6 -0.000047112 0.000050386 0.000005934 13 1 -0.000036334 0.000025468 0.000017734 14 1 -0.000012074 -0.000068175 -0.000181811 15 1 0.000216873 0.000064267 0.000024156 16 8 -0.000173180 -0.000034853 0.000073970 17 1 0.000182058 0.000006490 0.000003942 18 6 0.000032045 -0.000025840 -0.000007885 19 1 -0.000019786 0.000053033 -0.000005589 20 1 -0.000007402 -0.000012730 0.000040019 21 1 -0.000006159 -0.000017167 -0.000030200 22 8 0.000383654 -0.000013949 -0.000078869 23 8 -0.000073620 0.000000349 0.000038894 24 1 0.000006575 0.000003976 -0.000003036 25 7 0.000006223 -0.000000707 -0.000001306 26 1 -0.000002746 0.000001453 -0.000001144 27 6 0.000001842 -0.000002363 -0.000007499 28 1 -0.000001750 -0.000005388 -0.000002641 29 1 0.000000154 0.000000627 -0.000004532 30 1 -0.000007678 0.000000636 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013682 RMS 0.000140165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.07348 0.00015 0.00018 0.00043 0.00071 Eigenvalues --- 0.00096 0.00110 0.00135 0.00167 0.00202 Eigenvalues --- 0.00239 0.00344 0.00456 0.00501 0.00664 Eigenvalues --- 0.00717 0.00829 0.01083 0.01418 0.01713 Eigenvalues --- 0.02074 0.02534 0.02958 0.03288 0.03767 Eigenvalues --- 0.04152 0.04290 0.04577 0.04740 0.05235 Eigenvalues --- 0.05610 0.06383 0.06861 0.07790 0.07952 Eigenvalues --- 0.08453 0.08594 0.09603 0.09804 0.09863 Eigenvalues --- 0.10064 0.10352 0.10898 0.11068 0.11091 Eigenvalues --- 0.12095 0.12959 0.13690 0.14832 0.15087 Eigenvalues --- 0.15682 0.16472 0.18004 0.20049 0.21679 Eigenvalues --- 0.22125 0.23568 0.29879 0.31302 0.32636 Eigenvalues --- 0.33002 0.42276 0.45405 0.54318 0.59481 Eigenvalues --- 0.66565 0.70841 0.74773 0.77116 0.79663 Eigenvalues --- 0.80170 0.83763 0.83948 0.85188 0.86219 Eigenvalues --- 0.86708 0.92287 0.94361 1.02317 1.08733 Eigenvalues --- 1.11047 1.11839 1.16251 1.41202 Eigenvectors required to have negative eigenvalues: X3 Z1 Z2 Y1 Y2 1 0.67767 0.37212 -0.36272 0.24919 -0.18761 X22 X2 Y4 Z3 X1 1 -0.15908 -0.14603 -0.13449 -0.11706 0.11294 RFO step: Lambda0=1.193756371D-06 Lambda=-1.05294706D-05. Linear search not attempted -- option 19 set. B after Tr= -0.000254 -0.000004 0.000303 Rot= 1.000000 -0.000071 0.000027 -0.000018 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.45198 0.00009 0.00000 -0.00100 -0.00124 -3.45321 Y1 0.64488 -0.00001 0.00000 -0.00255 -0.00259 0.64230 Z1 -0.66842 -0.00016 0.00000 -0.00352 -0.00332 -0.67173 X2 -2.29986 -0.00101 0.00000 -0.00657 -0.00702 -2.30688 Y2 2.21584 0.00012 0.00000 0.00776 0.00738 2.22322 Z2 2.04506 -0.00007 0.00000 0.00148 0.00197 2.04703 X3 -0.07419 0.00044 0.00000 -0.00095 -0.00139 -0.07558 Y3 2.17993 -0.00003 0.00000 0.00438 0.00408 2.18401 Z3 2.04617 0.00022 0.00000 0.00644 0.00704 2.05322 X4 -2.79417 -0.00001 0.00000 -0.00424 -0.00475 -2.79891 Y4 3.95744 -0.00003 0.00000 0.00771 0.00733 3.96477 Z4 1.89251 0.00004 0.00000 -0.00499 -0.00427 1.88823 X5 -6.23663 0.00001 0.00000 -0.00126 -0.00154 -6.23817 Y5 1.17176 -0.00001 0.00000 -0.00339 -0.00357 1.16819 Z5 -0.39040 -0.00002 0.00000 -0.00673 -0.00660 -0.39700 X6 -6.58282 0.00001 0.00000 -0.00179 -0.00213 -6.58495 Y6 3.19295 -0.00000 0.00000 -0.00378 -0.00395 3.18900 Z6 -0.57442 0.00000 0.00000 -0.00933 -0.00893 -0.58335 X7 -7.23466 -0.00002 0.00000 0.00006 -0.00010 -7.23476 Y7 0.18835 0.00001 0.00000 -0.00565 -0.00565 0.18270 Z7 -1.90583 0.00001 0.00000 -0.00621 -0.00628 -1.91210 X8 -6.94652 0.00001 0.00000 -0.00233 -0.00268 -6.94920 Y8 0.51891 -0.00000 0.00000 -0.00132 -0.00178 0.51714 Z8 1.42603 -0.00000 0.00000 -0.00646 -0.00646 1.41957 X9 3.47023 0.00020 0.00000 -0.00077 -0.00111 3.46912 Y9 2.09489 0.00001 0.00000 -0.00090 -0.00079 2.09410 Z9 0.12973 -0.00007 0.00000 0.00395 0.00474 0.13447 X10 -2.68193 -0.00017 0.00000 0.00208 0.00191 -2.68002 Y10 -1.78877 -0.00007 0.00000 0.00031 0.00026 -1.78851 Z10 -0.38706 0.00016 0.00000 0.00536 0.00526 -0.38180 X11 -0.90804 0.00002 0.00000 0.00077 0.00065 -0.90739 Y11 -2.26261 -0.00000 0.00000 -0.00080 -0.00069 -2.26330 Z11 -1.01625 0.00000 0.00000 0.00205 0.00198 -1.01427 X12 -3.59272 -0.00005 0.00000 0.00604 0.00582 -3.58690 Y12 -3.34528 0.00005 0.00000 0.00552 0.00514 -3.34013 Z12 1.67430 0.00001 0.00000 0.01034 0.00997 1.68428 X13 -2.52465 -0.00004 0.00000 0.00422 0.00406 -2.52059 Y13 -5.10730 0.00003 0.00000 0.00454 0.00420 -5.10309 Z13 1.64788 0.00002 0.00000 0.01205 0.01149 1.65937 X14 -3.32204 -0.00001 0.00000 0.01119 0.01083 -3.31120 Y14 -2.43618 -0.00007 0.00000 0.00989 0.00927 -2.42691 Z14 3.51452 -0.00018 0.00000 0.00671 0.00649 3.52101 X15 -5.59271 0.00022 0.00000 0.00573 0.00553 -5.58718 Y15 -3.81551 0.00006 0.00000 0.00698 0.00656 -3.80895 Z15 1.44893 0.00002 0.00000 0.01639 0.01585 1.46478 X16 -2.40823 -0.00017 0.00000 0.00175 0.00156 -2.40667 Y16 1.93751 -0.00003 0.00000 -0.00497 -0.00470 1.93280 Z16 -2.56686 0.00007 0.00000 -0.00229 -0.00184 -2.56870 X17 -0.53435 0.00018 0.00000 0.00257 0.00239 -0.53196 Y17 1.78641 0.00001 0.00000 -0.00177 -0.00144 1.78497 Z17 -2.48455 0.00000 0.00000 0.00249 0.00301 -2.48154 X18 6.31083 0.00003 0.00000 -0.00092 -0.00127 6.30956 Y18 2.21705 -0.00003 0.00000 -0.00365 -0.00348 2.21357 Z18 0.37936 -0.00001 0.00000 0.00529 0.00625 0.38561 X19 7.00420 -0.00002 0.00000 -0.00499 -0.00531 6.99889 Y19 0.32204 0.00005 0.00000 0.00157 0.00170 0.32374 Z19 0.83131 -0.00001 0.00000 0.03239 0.03312 0.86443 X20 7.16391 -0.00001 0.00000 0.00272 0.00244 7.16635 Y20 2.82089 -0.00001 0.00000 -0.02774 -0.02728 2.79361 Z20 -1.39332 0.00004 0.00000 -0.00093 0.00015 -1.39316 X21 6.85375 -0.00001 0.00000 -0.00113 -0.00162 6.85213 Y21 3.47229 -0.00002 0.00000 0.01557 0.01555 3.48784 Z21 1.91881 -0.00003 0.00000 -0.01029 -0.00912 1.90969 X22 2.23421 0.00038 0.00000 -0.00084 -0.00130 2.23291 Y22 2.22392 -0.00001 0.00000 -0.00093 -0.00117 2.22276 Z22 2.19757 -0.00008 0.00000 0.00421 0.00494 2.20252 X23 2.51699 -0.00007 0.00000 -0.00125 -0.00147 2.51552 Y23 1.79854 0.00000 0.00000 0.00194 0.00232 1.80085 Z23 -1.99888 0.00004 0.00000 0.00388 0.00457 -1.99431 X24 3.05926 0.00001 0.00000 -0.00148 -0.00151 3.05775 Y24 -2.34122 0.00000 0.00000 0.00388 0.00435 -2.33686 Z24 -2.56252 -0.00000 0.00000 -0.00563 -0.00550 -2.56802 X25 2.28876 0.00001 0.00000 -0.00139 -0.00141 2.28735 Y25 -3.86902 -0.00000 0.00000 0.00242 0.00274 -3.86628 Z25 -1.69562 -0.00000 0.00000 -0.00814 -0.00826 -1.70387 X26 2.46624 -0.00000 0.00000 -0.00352 -0.00342 2.46282 Y26 -5.36020 0.00000 0.00000 0.00488 0.00538 -5.35482 Z26 -2.88083 -0.00000 0.00000 -0.01155 -0.01187 -2.89270 X27 3.57129 0.00000 0.00000 0.00077 0.00064 3.57193 Y27 -4.36266 -0.00000 0.00000 -0.00350 -0.00347 -4.36613 Z27 0.70295 -0.00001 0.00000 -0.01053 -0.01065 0.69230 X28 3.24117 -0.00000 0.00000 0.00022 -0.00004 3.24113 Y28 -2.77715 -0.00001 0.00000 -0.00759 -0.00776 -2.78491 Z28 1.98387 -0.00000 0.00000 -0.00557 -0.00549 1.97838 X29 2.76082 0.00000 0.00000 0.00283 0.00271 2.76353 Y29 -6.04492 0.00000 0.00000 -0.00678 -0.00690 -6.05182 Z29 1.58285 -0.00000 0.00000 -0.01494 -0.01535 1.56751 X30 5.61910 -0.00001 0.00000 0.00086 0.00075 5.61984 Y30 -4.64963 0.00000 0.00000 -0.00117 -0.00104 -4.65067 Z30 0.53415 -0.00000 0.00000 -0.01286 -0.01291 0.52124 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.033119 0.001800 NO RMS Displacement 0.007359 0.001200 NO Predicted change in Energy=-4.712100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827363 0.339888 -0.355466 2 8 0 -1.220749 1.176478 1.083242 3 1 0 -0.039998 1.155730 1.086516 4 1 0 -1.481121 2.098068 0.999211 5 6 0 -3.301098 0.618178 -0.210085 6 1 0 -3.484606 1.687548 -0.308695 7 1 0 -3.828471 0.096680 -1.011841 8 1 0 -3.677359 0.273657 0.751204 9 6 0 1.835778 1.108151 0.071158 10 7 0 -1.418208 -0.946438 -0.202041 11 1 0 -0.480172 -1.197687 -0.536727 12 6 0 -1.898106 -1.767523 0.891281 13 1 0 -1.333837 -2.700439 0.878100 14 1 0 -1.752212 -1.284267 1.863237 15 1 0 -2.956606 -2.015608 0.775126 16 8 0 -1.273555 1.022795 -1.359298 17 1 0 -0.281499 0.944564 -1.313175 18 6 0 3.338873 1.171371 0.204055 19 1 0 3.703653 0.171316 0.457437 20 1 0 3.792270 1.478316 -0.737230 21 1 0 3.625992 1.845683 1.010566 22 8 0 1.181605 1.176233 1.165521 23 8 0 1.331157 0.952970 -1.055341 24 1 0 1.618092 -1.236613 -1.358936 25 7 0 1.210415 -2.045948 -0.901652 26 1 0 1.303267 -2.833651 -1.530750 27 6 0 1.890186 -2.310458 0.366348 28 1 0 1.715132 -1.473708 1.046915 29 1 0 1.462396 -3.202485 0.829488 30 1 0 2.973892 -2.461029 0.275827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.771368 0.000000 3 H 2.437126 1.180938 0.000000 4 H 2.246381 0.961344 1.724082 0.000000 5 C 1.506811 2.512418 3.550340 2.639089 0.000000 6 H 2.136546 2.706239 3.754300 2.427570 1.089473 7 H 2.120003 3.515046 4.458388 3.682382 1.092198 8 H 2.156754 2.638232 3.757776 2.865910 1.088275 9 C 3.767073 3.220456 2.133483 3.583718 5.167850 10 N 1.358522 2.489521 2.824704 3.273528 2.448135 11 H 2.052295 2.968065 2.892618 3.771340 3.370710 12 C 2.449604 3.027012 3.469306 3.889514 2.978752 13 H 3.317957 3.883987 4.072775 4.802294 4.008427 14 H 2.750667 2.635548 3.080351 3.501460 3.212010 15 H 2.846364 3.646580 4.319832 4.376026 2.833045 16 O 1.334446 2.447939 2.742506 2.600358 2.365447 17 H 1.916385 2.584335 2.421039 2.848998 3.231302 18 C 5.262549 4.643614 3.492242 4.972262 6.675834 19 H 5.592974 5.064752 3.921700 5.557677 7.050660 20 H 5.746480 5.341871 4.256335 5.586410 7.164747 21 H 5.820012 4.893262 3.731124 5.113358 7.140122 22 O 3.473725 2.403763 1.224327 2.822685 4.722113 23 O 3.292711 3.337022 2.551221 3.666244 4.720629 24 H 3.919626 4.454914 3.801684 5.126995 5.381315 25 N 3.901105 4.498265 3.970778 5.294385 5.284844 26 H 4.610150 5.411538 4.956773 6.202852 5.904190 27 C 4.622285 4.727640 4.032209 5.585815 5.988207 28 H 4.219605 3.955275 3.161644 4.793318 5.578405 29 H 4.977453 5.141884 4.617064 6.065390 6.194276 30 H 5.594257 5.610560 4.777206 6.415278 7.006649 6 7 8 9 10 6 H 0.000000 7 H 1.772997 0.000000 8 H 1.777533 1.778337 0.000000 9 C 5.365303 5.854885 5.617252 0.000000 10 N 3.349516 2.748316 2.738808 3.858030 0.000000 11 H 4.171714 3.621081 3.747749 3.324159 1.027158 12 C 3.986782 3.289899 2.711416 4.783721 1.449080 13 H 5.028789 4.197494 3.788594 5.020256 2.061635 14 H 4.068189 3.805777 2.714762 4.669998 2.119212 15 H 3.894459 2.900890 2.400165 5.763713 2.112971 16 O 2.536614 2.739710 3.285377 3.423659 2.288679 17 H 3.438153 3.659333 4.030339 2.534956 2.470348 18 C 6.862159 7.348754 7.094559 1.510282 5.223012 19 H 7.386270 7.674454 7.387564 2.125047 5.283724 20 H 7.292485 7.749840 7.711160 2.149041 5.771910 21 H 7.233675 7.919480 7.475123 2.152047 5.891545 22 O 4.920191 5.568412 4.959418 1.276796 3.624222 23 O 4.928353 5.230382 5.367523 1.244076 3.448896 24 H 5.974216 5.618114 5.897068 2.755081 3.262166 25 N 6.027753 5.476620 5.657104 3.359431 2.933945 26 H 6.697640 5.932187 6.298358 4.288062 3.568398 27 C 6.732616 6.355845 6.150067 3.431761 3.623408 28 H 6.234460 6.118507 5.676239 2.762726 3.414047 29 H 7.048454 6.501405 6.205383 4.392728 3.801536 30 H 7.698347 7.380522 7.207193 3.751831 4.670426 11 12 13 14 15 11 H 0.000000 12 C 2.091521 0.000000 13 H 2.233550 1.090370 0.000000 14 H 2.717611 1.095225 1.775127 0.000000 15 H 2.919363 1.093371 1.764363 1.780283 0.000000 16 O 2.497323 3.638825 4.344198 3.992040 4.076803 17 H 2.287265 3.850774 4.381227 4.149732 4.503312 18 C 4.554810 6.044446 6.105691 5.890857 7.079267 19 H 4.512972 5.943653 5.813797 5.819060 7.017308 20 H 5.045290 6.750400 6.807955 6.718302 7.748681 21 H 5.340112 6.601904 6.729389 6.280821 7.635155 22 O 3.360751 4.269136 4.630188 3.892063 5.240711 23 O 2.859230 4.649576 4.918108 4.799010 5.527023 24 H 2.253942 4.208205 3.982587 4.663005 5.107731 25 N 1.926343 3.599309 3.173183 4.123339 4.491833 26 H 2.616317 4.153511 3.574160 4.822415 4.912513 27 C 2.769910 3.862835 3.287598 4.069497 4.872928 28 H 2.720931 3.628503 3.290832 3.567176 4.710909 29 H 3.107946 3.654574 2.841361 3.883543 4.575939 30 H 3.766541 4.959445 4.356211 5.122568 5.968124 16 17 18 19 20 16 O 0.000000 17 H 0.996203 0.000000 18 C 4.872437 3.931988 0.000000 19 H 5.366390 4.428817 1.094247 0.000000 20 H 5.124163 4.148759 1.088945 1.772945 0.000000 21 H 5.504449 4.634682 1.089768 1.765075 1.793711 22 O 3.525063 2.887608 2.361831 2.805702 3.244578 23 O 2.623317 1.633160 2.380063 2.920311 2.536584 24 H 3.669680 2.892763 3.347001 3.103391 3.533328 25 N 3.974510 3.367242 4.012987 3.602723 4.371893 26 H 4.641291 4.102893 4.815957 4.329499 5.041614 27 C 4.908940 4.258191 3.774674 3.075087 4.380710 28 H 4.577624 3.924870 3.216114 2.647226 4.026428 29 H 5.489008 4.982990 4.800307 4.067454 5.458279 30 H 5.731620 4.971978 3.651396 2.737658 4.149033 21 22 23 24 25 21 H 0.000000 22 O 2.539134 0.000000 23 O 3.214215 2.237061 0.000000 24 H 4.375700 3.519265 2.229075 0.000000 25 N 4.963505 3.828378 3.005280 1.015053 0.000000 26 H 5.809432 4.833616 3.816450 1.636815 1.012355 27 C 4.549895 3.646612 3.603287 2.050313 1.462832 28 H 3.830283 2.705717 3.233525 2.419452 2.092632 29 H 5.495264 4.400560 4.564823 2.945860 2.097121 30 H 4.417335 4.151328 4.015716 2.451497 2.160695 26 27 28 29 30 26 H 0.000000 27 C 2.053579 0.000000 28 H 2.943370 1.092687 0.000000 29 H 2.394177 1.092343 1.760630 0.000000 30 H 2.488685 1.097854 1.775910 1.772263 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 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 -1.827436 -0.334934 0.348954 2 8 0 -1.218171 -1.174593 -1.086842 3 1 0 -0.037365 -1.156911 -1.086171 4 1 0 -1.481216 -2.095417 -1.002735 5 6 0 -3.301393 -0.609552 0.198910 6 1 0 -3.488007 -1.678339 0.298008 7 1 0 -3.830098 -0.085854 0.998352 8 1 0 -3.673528 -0.265059 -0.763992 9 6 0 1.835109 -1.113140 -0.064568 10 7 0 -1.414429 0.950166 0.195576 11 1 0 -0.476872 1.199329 0.533152 12 6 0 -1.888520 1.771353 -0.900199 13 1 0 -1.321877 2.702816 -0.886086 14 1 0 -1.740620 1.286708 -1.871160 15 1 0 -2.946756 2.022303 -0.787857 16 8 0 -1.278776 -1.018230 1.355346 17 1 0 -0.286372 -0.942620 1.312475 18 6 0 3.338472 -1.180396 -0.192348 19 1 0 3.706696 -0.181555 -0.445536 20 1 0 3.787908 -1.487536 0.750771 21 1 0 3.626545 -1.856291 -0.997194 22 8 0 1.184439 -1.180665 -1.161051 23 8 0 1.327114 -0.955477 1.060070 24 1 0 1.618714 1.233669 1.362364 25 7 0 1.214677 2.043582 0.902878 26 1 0 1.307463 2.831696 1.531470 27 6 0 1.899386 2.305007 -0.363104 28 1 0 1.724445 1.468006 -1.043390 29 1 0 1.475472 3.197657 -0.828600 30 1 0 2.983169 2.452861 -0.269098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0634826 0.6093814 0.4857998 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 844.3500112026 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 = 844.3280122524 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.96D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000779 0.000002 0.000477 Ang= 0.10 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13054188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2069. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2084 1432. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2070 1311. Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -649.901566486 A.U. after 13 cycles NFock= 13 Conv=0.96D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793614. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.80D+01 2.10D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.78D+00 5.70D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 1.42D-01 3.52D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 8.36D-04 3.10D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 5.31D-06 2.25D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.63D-08 1.29D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.40D-10 1.02D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 6.47D-13 8.17D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 3.07D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 117.38 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001886 -0.000007831 -0.000001048 2 8 -0.000010619 0.000004909 0.000002149 3 1 0.000005993 0.000000277 -0.000001460 4 1 0.000002925 -0.000006030 0.000002336 5 6 0.000000668 -0.000000745 0.000000227 6 1 -0.000000127 -0.000000937 -0.000000049 7 1 0.000000558 0.000000609 0.000000109 8 1 -0.000000393 -0.000000102 -0.000000893 9 6 -0.000000990 -0.000002103 0.000000593 10 7 -0.000002768 0.000003157 -0.000000959 11 1 -0.000001024 -0.000000525 0.000001227 12 6 -0.000000114 0.000001994 -0.000001589 13 1 -0.000000042 0.000000572 -0.000000973 14 1 -0.000000881 -0.000002002 -0.000004993 15 1 0.000002786 0.000001089 -0.000000106 16 8 0.000002826 0.000001604 0.000002361 17 1 -0.000001740 0.000000544 -0.000000119 18 6 0.000044487 -0.000012052 0.000009927 19 1 -0.000018085 0.000061003 -0.000013063 20 1 -0.000018542 -0.000014321 0.000049294 21 1 -0.000008039 -0.000033517 -0.000040265 22 8 0.000000193 0.000000326 0.000001828 23 8 0.000000227 0.000001839 0.000002415 24 1 0.000000250 -0.000000340 0.000000585 25 7 0.000001114 -0.000000770 -0.000001586 26 1 0.000000287 0.000002757 0.000001326 27 6 -0.000001276 0.000000324 -0.000001261 28 1 0.000000620 -0.000002399 -0.000002888 29 1 0.000000670 0.000002263 -0.000002939 30 1 -0.000000853 0.000000408 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061003 RMS 0.000011871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.07535 0.00015 0.00018 0.00043 0.00070 Eigenvalues --- 0.00091 0.00109 0.00135 0.00166 0.00203 Eigenvalues --- 0.00244 0.00345 0.00456 0.00500 0.00665 Eigenvalues --- 0.00718 0.00828 0.01085 0.01414 0.01705 Eigenvalues --- 0.02068 0.02531 0.02956 0.03282 0.03752 Eigenvalues --- 0.04150 0.04290 0.04578 0.04744 0.05210 Eigenvalues --- 0.05586 0.06378 0.06857 0.07786 0.07952 Eigenvalues --- 0.08451 0.08593 0.09601 0.09803 0.09863 Eigenvalues --- 0.10054 0.10352 0.10888 0.11062 0.11087 Eigenvalues --- 0.12090 0.12941 0.13655 0.14812 0.15086 Eigenvalues --- 0.15681 0.16420 0.18003 0.20019 0.21671 Eigenvalues --- 0.22107 0.23550 0.29812 0.31155 0.32625 Eigenvalues --- 0.33003 0.42279 0.45389 0.54347 0.59479 Eigenvalues --- 0.66571 0.70852 0.74686 0.77124 0.79699 Eigenvalues --- 0.80230 0.83793 0.83946 0.85201 0.86214 Eigenvalues --- 0.86734 0.92290 0.94360 1.02519 1.08722 Eigenvalues --- 1.11043 1.11808 1.16317 1.41216 Eigenvectors required to have negative eigenvalues: X3 Z1 Z2 Y1 Y2 1 0.68102 0.37105 -0.36030 0.24937 -0.18697 X22 X2 Y4 Z3 X1 1 -0.15846 -0.15052 -0.13173 -0.11494 0.11201 RFO step: Lambda0=1.033298100D-10 Lambda=-4.16737677D-08. Linear search not attempted -- option 19 set. B after Tr= 0.000013 -0.000017 0.000016 Rot= 1.000000 -0.000009 -0.000001 0.000001 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.45321 0.00000 0.00000 0.00004 0.00005 -3.45316 Y1 0.64230 -0.00001 0.00000 -0.00015 -0.00015 0.64214 Z1 -0.67173 -0.00000 0.00000 -0.00000 0.00003 -0.67171 X2 -2.30688 -0.00001 0.00000 0.00003 0.00005 -2.30683 Y2 2.22322 0.00000 0.00000 -0.00010 -0.00015 2.22307 Z2 2.04703 0.00000 0.00000 0.00018 0.00024 2.04727 X3 -0.07558 0.00001 0.00000 0.00013 0.00015 -0.07544 Y3 2.18401 0.00000 0.00000 0.00015 0.00010 2.18411 Z3 2.05322 -0.00000 0.00000 0.00010 0.00016 2.05337 X4 -2.79891 0.00000 0.00000 -0.00012 -0.00009 -2.79901 Y4 3.96477 -0.00001 0.00000 -0.00015 -0.00019 3.96458 Z4 1.88823 0.00000 0.00000 0.00032 0.00041 1.88864 X5 -6.23817 0.00000 0.00000 0.00007 0.00008 -6.23809 Y5 1.16819 -0.00000 0.00000 -0.00002 -0.00002 1.16817 Z5 -0.39700 0.00000 0.00000 -0.00006 -0.00001 -0.39701 X6 -6.58495 -0.00000 0.00000 0.00016 0.00018 -6.58477 Y6 3.18900 -0.00000 0.00000 -0.00001 -0.00001 3.18900 Z6 -0.58335 -0.00000 0.00000 -0.00012 -0.00004 -0.58339 X7 -7.23476 0.00000 0.00000 0.00005 0.00006 -7.23470 Y7 0.18270 0.00000 0.00000 -0.00001 0.00002 0.18272 Z7 -1.91210 0.00000 0.00000 -0.00005 -0.00002 -1.91212 X8 -6.94920 -0.00000 0.00000 -0.00001 0.00001 -6.94919 Y8 0.51714 -0.00000 0.00000 0.00006 0.00003 0.51717 Z8 1.41957 -0.00000 0.00000 -0.00006 -0.00002 1.41955 X9 3.46912 -0.00000 0.00000 0.00010 0.00012 3.46924 Y9 2.09410 -0.00000 0.00000 -0.00002 -0.00004 2.09406 Z9 0.13447 0.00000 0.00000 0.00015 0.00020 0.13467 X10 -2.68002 -0.00000 0.00000 -0.00005 -0.00004 -2.68006 Y10 -1.78851 0.00000 0.00000 -0.00013 -0.00014 -1.78865 Z10 -0.38180 -0.00000 0.00000 0.00008 0.00007 -0.38173 X11 -0.90739 -0.00000 0.00000 -0.00014 -0.00013 -0.90752 Y11 -2.26330 -0.00000 0.00000 -0.00028 -0.00028 -2.26358 Z11 -1.01427 0.00000 0.00000 -0.00007 -0.00009 -1.01436 X12 -3.58690 -0.00000 0.00000 -0.00005 -0.00004 -3.58694 Y12 -3.34013 0.00000 0.00000 0.00001 -0.00003 -3.34016 Z12 1.68428 -0.00000 0.00000 0.00017 0.00014 1.68441 X13 -2.52059 -0.00000 0.00000 -0.00012 -0.00011 -2.52070 Y13 -5.10309 0.00000 0.00000 -0.00003 -0.00007 -5.10316 Z13 1.65937 -0.00000 0.00000 0.00025 0.00018 1.65955 X14 -3.31120 -0.00000 0.00000 0.00005 0.00006 -3.31114 Y14 -2.42691 -0.00000 0.00000 0.00013 0.00006 -2.42686 Z14 3.52101 -0.00000 0.00000 0.00008 0.00006 3.52107 X15 -5.58718 0.00000 0.00000 -0.00007 -0.00006 -5.58723 Y15 -3.80895 0.00000 0.00000 0.00010 0.00006 -3.80888 Z15 1.46478 -0.00000 0.00000 0.00028 0.00023 1.46501 X16 -2.40667 0.00000 0.00000 0.00017 0.00018 -2.40649 Y16 1.93280 0.00000 0.00000 -0.00017 -0.00014 1.93266 Z16 -2.56870 0.00000 0.00000 0.00007 0.00013 -2.56857 X17 -0.53196 -0.00000 0.00000 0.00015 0.00017 -0.53179 Y17 1.78497 0.00000 0.00000 -0.00023 -0.00020 1.78477 Z17 -2.48154 -0.00000 0.00000 0.00014 0.00019 -2.48135 X18 6.30956 0.00004 0.00000 0.00007 0.00009 6.30965 Y18 2.21357 -0.00001 0.00000 0.00006 0.00002 2.21359 Z18 0.38561 0.00001 0.00000 0.00036 0.00041 0.38602 X19 6.99889 -0.00002 0.00000 -0.00028 -0.00027 6.99862 Y19 0.32374 0.00006 0.00000 0.00129 0.00125 0.32499 Z19 0.86443 -0.00001 0.00000 0.00489 0.00490 0.86933 X20 7.16635 -0.00002 0.00000 0.00052 0.00053 7.16689 Y20 2.79361 -0.00001 0.00000 -0.00394 -0.00394 2.78967 Z20 -1.39316 0.00005 0.00000 -0.00054 -0.00048 -1.39365 X21 6.85213 -0.00001 0.00000 -0.00011 -0.00009 6.85204 Y21 3.48784 -0.00003 0.00000 0.00331 0.00325 3.49109 Z21 1.90969 -0.00004 0.00000 -0.00247 -0.00240 1.90729 X22 2.23291 0.00000 0.00000 0.00005 0.00007 2.23298 Y22 2.22276 0.00000 0.00000 0.00036 0.00030 2.22306 Z22 2.20252 0.00000 0.00000 0.00011 0.00016 2.20267 X23 2.51552 0.00000 0.00000 0.00014 0.00016 2.51568 Y23 1.80085 0.00000 0.00000 -0.00029 -0.00028 1.80058 Z23 -1.99431 0.00000 0.00000 0.00018 0.00022 -1.99408 X24 3.05775 0.00000 0.00000 -0.00039 -0.00038 3.05737 Y24 -2.33686 -0.00000 0.00000 0.00007 0.00009 -2.33677 Z24 -2.56802 0.00000 0.00000 -0.00056 -0.00059 -2.56861 X25 2.28735 0.00000 0.00000 -0.00024 -0.00024 2.28711 Y25 -3.86628 -0.00000 0.00000 -0.00001 -0.00000 -3.86628 Z25 -1.70387 -0.00000 0.00000 -0.00057 -0.00063 -1.70451 X26 2.46282 0.00000 0.00000 -0.00013 -0.00013 2.46269 Y26 -5.35482 0.00000 0.00000 0.00001 0.00004 -5.35479 Z26 -2.89270 0.00000 0.00000 -0.00057 -0.00065 -2.89335 X27 3.57193 -0.00000 0.00000 -0.00013 -0.00012 3.57182 Y27 -4.36613 0.00000 0.00000 0.00012 0.00009 -4.36604 Z27 0.69230 -0.00000 0.00000 -0.00062 -0.00069 0.69161 X28 3.24113 0.00000 0.00000 -0.00041 -0.00039 3.24073 Y28 -2.78491 -0.00000 0.00000 0.00000 -0.00005 -2.78496 Z28 1.97838 -0.00000 0.00000 -0.00055 -0.00059 1.97779 X29 2.76353 0.00000 0.00000 0.00019 0.00020 2.76372 Y29 -6.05182 0.00000 0.00000 -0.00005 -0.00010 -6.05192 Z29 1.56751 -0.00000 0.00000 -0.00069 -0.00079 1.56672 X30 5.61984 -0.00000 0.00000 -0.00008 -0.00007 5.61977 Y30 -4.65067 0.00000 0.00000 0.00053 0.00049 -4.65018 Z30 0.52124 -0.00000 0.00000 -0.00065 -0.00072 0.52052 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004903 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-2.243577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827335 0.339808 -0.355451 2 8 0 -1.220724 1.176397 1.083371 3 1 0 -0.039919 1.155781 1.086599 4 1 0 -1.481171 2.097966 0.999427 5 6 0 -3.301056 0.618169 -0.210090 6 1 0 -3.484512 1.687544 -0.308714 7 1 0 -3.828439 0.096691 -1.011853 8 1 0 -3.677353 0.273672 0.751191 9 6 0 1.835841 1.108130 0.071264 10 7 0 -1.418227 -0.946511 -0.202004 11 1 0 -0.480239 -1.197835 -0.536775 12 6 0 -1.898125 -1.767537 0.891353 13 1 0 -1.333897 -2.700477 0.878194 14 1 0 -1.752179 -1.284238 1.863269 15 1 0 -2.956637 -2.015574 0.775248 16 8 0 -1.273460 1.022721 -1.359231 17 1 0 -0.281412 0.944459 -1.313076 18 6 0 3.338922 1.171384 0.204273 19 1 0 3.703511 0.171976 0.460032 20 1 0 3.792553 1.476229 -0.737486 21 1 0 3.625945 1.847404 1.009296 22 8 0 1.181642 1.176391 1.165605 23 8 0 1.331241 0.952824 -1.055223 24 1 0 1.617890 -1.236566 -1.359250 25 7 0 1.210289 -2.045948 -0.901985 26 1 0 1.303200 -2.833631 -1.531094 27 6 0 1.890123 -2.310411 0.365986 28 1 0 1.714923 -1.473737 1.046602 29 1 0 1.462500 -3.202538 0.829073 30 1 0 2.973854 -2.460768 0.275445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.771459 0.000000 3 H 2.437248 1.180990 0.000000 4 H 2.246475 0.961337 1.724100 0.000000 5 C 1.506808 2.512457 3.550415 2.639075 0.000000 6 H 2.136543 2.706272 3.754317 2.427562 1.089471 7 H 2.119997 3.515096 4.458481 3.682393 1.092197 8 H 2.156757 2.638234 3.757864 2.865813 1.088273 9 C 3.767129 3.220498 2.133460 3.583829 5.167875 10 N 1.358503 2.489564 2.824864 3.273567 2.448128 11 H 2.052288 2.968192 2.892875 3.771483 3.370697 12 C 2.449578 3.026960 3.469415 3.889428 2.978756 13 H 3.317935 3.883949 4.072903 4.802233 4.008427 14 H 2.750617 2.635414 3.080380 3.501282 3.212007 15 H 2.846336 3.646507 4.319917 4.375897 2.833041 16 O 1.334437 2.447999 2.742519 2.600494 2.365446 17 H 1.916383 2.584387 2.421035 2.849153 3.231299 18 C 5.262605 4.643620 3.492178 4.972335 6.675855 19 H 5.593159 5.064139 3.920934 5.557095 7.050681 20 H 5.746350 5.342131 4.256502 5.587091 7.164754 21 H 5.820106 4.893459 3.731337 5.113268 7.140116 22 O 3.473820 2.403773 1.224286 2.822673 4.722153 23 O 3.292730 3.337078 2.551209 3.666415 4.720637 24 H 3.919456 4.454942 3.801819 5.127050 5.381137 25 N 3.900986 4.498330 3.970964 5.294465 5.284740 26 H 4.610108 5.411648 4.956984 6.202976 5.904163 27 C 4.622080 4.727562 4.032224 5.585755 5.988053 28 H 4.219276 3.955071 3.161556 4.793152 5.578117 29 H 4.977381 5.141929 4.617199 6.065440 6.194282 30 H 5.593985 5.610365 4.777052 6.415096 7.006433 6 7 8 9 10 6 H 0.000000 7 H 1.772993 0.000000 8 H 1.777532 1.778334 0.000000 9 C 5.365283 5.854931 5.617288 0.000000 10 N 3.349503 2.748317 2.738810 3.858132 0.000000 11 H 4.171700 3.621041 3.747763 3.324366 1.027159 12 C 3.986775 3.289932 2.711427 4.783775 1.449074 13 H 5.028780 4.197519 3.788599 5.020345 2.061635 14 H 4.068167 3.805805 2.714793 4.669967 2.119183 15 H 3.894447 2.900937 2.400138 5.763763 2.112966 16 O 2.536598 2.739730 3.285370 3.423648 2.288669 17 H 3.438135 3.659351 4.030331 2.534944 2.470343 18 C 6.862130 7.348808 7.094583 1.510279 5.223121 19 H 7.386176 7.674789 7.387304 2.125021 5.284080 20 H 7.292749 7.749705 7.711148 2.149022 5.771363 21 H 7.233347 7.919462 7.475387 2.151953 5.892103 22 O 4.920151 5.568481 4.959483 1.276800 3.624415 23 O 4.928344 5.230405 5.367531 1.244071 3.448917 24 H 5.973990 5.617896 5.896980 2.755262 3.262109 25 N 6.027611 5.476473 5.657091 3.359574 2.933911 26 H 6.697569 5.932126 6.298418 4.288209 3.568455 27 C 6.732427 6.355669 6.150013 3.431651 3.623261 28 H 6.234157 6.118198 5.676033 2.762597 3.413739 29 H 7.048432 6.501381 6.205497 4.392666 3.801496 30 H 7.698067 7.380307 7.207084 3.751506 4.670258 11 12 13 14 15 11 H 0.000000 12 C 2.091533 0.000000 13 H 2.233563 1.090369 0.000000 14 H 2.717629 1.095217 1.775124 0.000000 15 H 2.919358 1.093367 1.764363 1.780270 0.000000 16 O 2.497299 3.638801 4.344184 3.991960 4.076804 17 H 2.287268 3.850739 4.381204 4.149628 4.503302 18 C 4.555034 6.044501 6.105793 5.890810 7.079320 19 H 4.513731 5.943574 5.813891 5.818435 7.017287 20 H 5.044567 6.749737 6.807039 6.717749 7.748072 21 H 5.340839 6.602807 6.730560 6.281772 7.635952 22 O 3.361085 4.269296 4.630405 3.892137 5.240837 23 O 2.859297 4.649551 4.918096 4.798908 5.527016 24 H 2.253910 4.208266 3.982743 4.663075 5.107762 25 N 1.926282 3.599418 3.173378 4.123475 4.491916 26 H 2.616325 4.153707 3.574448 4.822619 4.912702 27 C 2.769733 3.862842 3.287676 4.069552 4.872937 28 H 2.720651 3.628296 3.290677 3.567022 4.710700 29 H 3.107831 3.654710 2.841534 3.883761 4.576085 30 H 3.766360 4.959445 4.356316 5.122577 5.968143 16 17 18 19 20 16 O 0.000000 17 H 0.996201 0.000000 18 C 4.872444 3.932004 0.000000 19 H 5.366910 4.429475 1.094145 0.000000 20 H 5.124132 4.148647 1.088862 1.772865 0.000000 21 H 5.504016 4.634237 1.089701 1.764870 1.793537 22 O 3.525044 2.887590 2.361788 2.804730 3.244767 23 O 2.623314 1.633158 2.380100 2.921196 2.536329 24 H 3.669371 2.892464 3.347353 3.105413 3.531997 25 N 3.974269 3.367002 4.013242 3.604225 4.370455 26 H 4.641138 4.102742 4.816202 4.331253 5.039999 27 C 4.908605 4.257815 3.774660 3.075624 4.378987 28 H 4.577201 3.924424 3.216140 2.647059 4.025148 29 H 5.488804 4.982732 4.800263 4.067637 5.456566 30 H 5.731191 4.971491 3.651146 2.738214 4.146835 21 22 23 24 25 21 H 0.000000 22 O 2.539549 0.000000 23 O 3.213748 2.237060 0.000000 24 H 4.376432 3.519597 2.228907 0.000000 25 N 4.964532 3.828737 3.005120 1.015052 0.000000 26 H 5.810406 4.833968 3.816344 1.636820 1.012351 27 C 4.551302 3.646797 3.602899 2.050291 1.462828 28 H 3.831889 2.705870 3.233122 2.419461 2.092624 29 H 5.496807 4.400814 4.564519 2.945836 2.097111 30 H 4.418609 4.151306 4.015155 2.451436 2.160690 26 27 28 29 30 26 H 0.000000 27 C 2.053570 0.000000 28 H 2.943356 1.092683 0.000000 29 H 2.394130 1.092338 1.760622 0.000000 30 H 2.488714 1.097851 1.775900 1.772264 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 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 -1.827396 -0.334922 0.349032 2 8 0 -1.218095 -1.174808 -1.086729 3 1 0 -0.037238 -1.157184 -1.086026 4 1 0 -1.481157 -2.095612 -1.002536 5 6 0 -3.301323 -0.609731 0.199074 6 1 0 -3.487819 -1.678517 0.298386 7 1 0 -3.830063 -0.085937 0.998430 8 1 0 -3.673527 -0.265464 -0.763881 9 6 0 1.835228 -1.113033 -0.064473 10 7 0 -1.414518 0.950168 0.195389 11 1 0 -0.477022 1.199528 0.532993 12 6 0 -1.888672 1.771064 -0.900569 13 1 0 -1.322129 2.702589 -0.886658 14 1 0 -1.740699 1.286205 -1.871402 15 1 0 -2.946935 2.021921 -0.788314 16 8 0 -1.278617 -1.018002 1.355494 17 1 0 -0.286224 -0.942307 1.312566 18 6 0 3.338580 -1.180253 -0.192368 19 1 0 3.706555 -0.182086 -0.448122 20 1 0 3.788283 -1.485089 0.751276 21 1 0 3.626582 -1.857985 -0.995601 22 8 0 1.184524 -1.180982 -1.160915 23 8 0 1.327256 -0.955069 1.060128 24 1 0 1.618434 1.233960 1.362445 25 7 0 1.214418 2.043810 0.902831 26 1 0 1.307218 2.832026 1.531287 27 6 0 1.899160 2.304995 -0.363177 28 1 0 1.724119 1.467933 -1.043356 29 1 0 1.475352 3.197632 -0.828781 30 1 0 2.982960 2.452721 -0.269190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0634737 0.6093777 0.4858042 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 844.3499651616 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 = 844.3279667740 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.96D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000003 -0.000033 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13079232. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1575 100. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1867 379. Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -649.901566489 A.U. after 11 cycles NFock= 11 Conv=0.47D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793614. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.80D+01 2.10D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.78D+00 5.70D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 1.42D-01 3.52D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 8.36D-04 3.10D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 5.31D-06 2.25D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.63D-08 1.28D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.40D-10 1.02D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 6.46D-13 8.17D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 3.07D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 117.38 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000082 0.000000065 -0.000000127 2 8 -0.000000447 -0.000001158 0.000000883 3 1 -0.000000148 -0.000000338 0.000000432 4 1 -0.000000248 -0.000000413 0.000000659 5 6 0.000000006 -0.000000153 -0.000000268 6 1 -0.000000046 -0.000000034 0.000000250 7 1 0.000000116 0.000000207 -0.000000350 8 1 -0.000000177 -0.000000349 -0.000000285 9 6 -0.000000192 0.000000111 0.000001590 10 7 0.000000156 0.000000018 -0.000001135 11 1 0.000000151 0.000000202 -0.000000394 12 6 -0.000000024 -0.000000944 -0.000001930 13 1 0.000000058 -0.000000350 -0.000001062 14 1 -0.000000181 -0.000000660 -0.000000609 15 1 0.000000025 -0.000000391 -0.000000981 16 8 0.000000333 0.000001244 0.000000676 17 1 0.000000082 0.000000451 0.000000329 18 6 0.000001085 -0.000000059 0.000002487 19 1 -0.000000575 0.000001789 0.000000186 20 1 -0.000000446 0.000000032 0.000002135 21 1 -0.000000421 -0.000001234 -0.000000271 22 8 -0.000000601 -0.000000968 0.000001673 23 8 0.000000234 0.000001239 0.000001548 24 1 0.000000170 0.000000518 -0.000000169 25 7 0.000000531 0.000000991 -0.000001436 26 1 0.000000286 0.000000592 -0.000000767 27 6 0.000000138 -0.000000053 -0.000001364 28 1 -0.000000054 -0.000000223 -0.000000313 29 1 0.000000035 -0.000000181 -0.000000911 30 1 0.000000075 0.000000050 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.07537 0.00012 0.00018 0.00043 0.00070 Eigenvalues --- 0.00091 0.00109 0.00135 0.00166 0.00203 Eigenvalues --- 0.00244 0.00345 0.00456 0.00500 0.00665 Eigenvalues --- 0.00717 0.00828 0.01085 0.01414 0.01705 Eigenvalues --- 0.02068 0.02531 0.02955 0.03282 0.03751 Eigenvalues --- 0.04150 0.04290 0.04578 0.04743 0.05209 Eigenvalues --- 0.05585 0.06378 0.06857 0.07786 0.07952 Eigenvalues --- 0.08451 0.08593 0.09600 0.09803 0.09863 Eigenvalues --- 0.10054 0.10351 0.10888 0.11062 0.11087 Eigenvalues --- 0.12090 0.12940 0.13655 0.14812 0.15086 Eigenvalues --- 0.15681 0.16419 0.18003 0.20018 0.21671 Eigenvalues --- 0.22107 0.23550 0.29813 0.31153 0.32626 Eigenvalues --- 0.33004 0.42283 0.45389 0.54348 0.59480 Eigenvalues --- 0.66584 0.70853 0.74687 0.77138 0.79702 Eigenvalues --- 0.80240 0.83794 0.83961 0.85205 0.86234 Eigenvalues --- 0.86736 0.92291 0.94363 1.02525 1.08724 Eigenvalues --- 1.11045 1.11810 1.16322 1.41219 Eigenvectors required to have negative eigenvalues: X3 Z1 Z2 Y1 Y2 1 0.68100 0.37108 -0.36031 0.24938 -0.18697 X22 X2 Y4 Z3 X1 1 -0.15843 -0.15062 -0.13172 -0.11494 0.11202 RFO step: Lambda0=1.498801083D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.45316 0.00000 0.00000 0.00000 0.00001 -3.45316 Y1 0.64214 0.00000 0.00000 0.00000 0.00001 0.64215 Z1 -0.67171 -0.00000 0.00000 0.00001 0.00001 -0.67169 X2 -2.30683 -0.00000 0.00000 0.00001 0.00002 -2.30682 Y2 2.22307 -0.00000 0.00000 -0.00003 -0.00004 2.22303 Z2 2.04727 0.00000 0.00000 0.00003 0.00004 2.04731 X3 -0.07544 -0.00000 0.00000 0.00002 0.00002 -0.07542 Y3 2.18411 -0.00000 0.00000 -0.00000 -0.00001 2.18410 Z3 2.05337 0.00000 0.00000 0.00001 0.00002 2.05339 X4 -2.79901 -0.00000 0.00000 -0.00001 -0.00001 -2.79901 Y4 3.96458 -0.00000 0.00000 -0.00003 -0.00004 3.96454 Z4 1.88864 0.00000 0.00000 0.00007 0.00009 1.88873 X5 -6.23809 0.00000 0.00000 0.00001 0.00001 -6.23808 Y5 1.16817 -0.00000 0.00000 0.00001 0.00001 1.16818 Z5 -0.39701 -0.00000 0.00000 0.00002 0.00003 -0.39698 X6 -6.58477 -0.00000 0.00000 0.00001 0.00001 -6.58476 Y6 3.18900 -0.00000 0.00000 0.00001 0.00002 3.18901 Z6 -0.58339 0.00000 0.00000 0.00005 0.00006 -0.58333 X7 -7.23470 0.00000 0.00000 0.00000 0.00000 -7.23470 Y7 0.18272 0.00000 0.00000 0.00003 0.00004 0.18276 Z7 -1.91212 -0.00000 0.00000 0.00001 0.00002 -1.91211 X8 -6.94919 -0.00000 0.00000 0.00001 0.00001 -6.94918 Y8 0.51717 -0.00000 0.00000 -0.00001 -0.00001 0.51715 Z8 1.41955 -0.00000 0.00000 0.00001 0.00002 1.41957 X9 3.46924 -0.00000 0.00000 0.00001 0.00001 3.46925 Y9 2.09406 0.00000 0.00000 -0.00001 -0.00001 2.09405 Z9 0.13467 0.00000 0.00000 -0.00000 0.00000 0.13467 X10 -2.68006 0.00000 0.00000 -0.00000 -0.00000 -2.68006 Y10 -1.78865 0.00000 0.00000 -0.00000 0.00000 -1.78864 Z10 -0.38173 -0.00000 0.00000 -0.00002 -0.00002 -0.38175 X11 -0.90752 0.00000 0.00000 -0.00001 -0.00001 -0.90753 Y11 -2.26358 0.00000 0.00000 -0.00000 0.00000 -2.26358 Z11 -1.01436 -0.00000 0.00000 -0.00003 -0.00004 -1.01439 X12 -3.58694 -0.00000 0.00000 -0.00000 -0.00000 -3.58694 Y12 -3.34016 -0.00000 0.00000 -0.00002 -0.00003 -3.34019 Z12 1.68441 -0.00000 0.00000 -0.00004 -0.00004 1.68437 X13 -2.52070 0.00000 0.00000 0.00001 0.00001 -2.52069 Y13 -5.10316 -0.00000 0.00000 -0.00002 -0.00002 -5.10318 Z13 1.65955 -0.00000 0.00000 -0.00005 -0.00006 1.65949 X14 -3.31114 -0.00000 0.00000 -0.00002 -0.00001 -3.31115 Y14 -2.42686 -0.00000 0.00000 -0.00004 -0.00004 -2.42690 Z14 3.52107 -0.00000 0.00000 -0.00003 -0.00003 3.52103 X15 -5.58723 0.00000 0.00000 0.00000 0.00000 -5.58723 Y15 -3.80888 -0.00000 0.00000 -0.00003 -0.00004 -3.80892 Z15 1.46501 -0.00000 0.00000 -0.00005 -0.00006 1.46495 X16 -2.40649 0.00000 0.00000 0.00000 0.00000 -2.40649 Y16 1.93266 0.00000 0.00000 0.00002 0.00003 1.93269 Z16 -2.56857 0.00000 0.00000 0.00002 0.00003 -2.56854 X17 -0.53179 0.00000 0.00000 0.00000 0.00000 -0.53179 Y17 1.78477 0.00000 0.00000 0.00001 0.00001 1.78478 Z17 -2.48135 0.00000 0.00000 0.00001 0.00002 -2.48133 X18 6.30965 0.00000 0.00000 0.00001 0.00001 6.30966 Y18 2.21359 -0.00000 0.00000 0.00001 0.00000 2.21360 Z18 0.38602 0.00000 0.00000 0.00001 0.00001 0.38603 X19 6.99862 -0.00000 0.00000 -0.00003 -0.00003 6.99859 Y19 0.32499 0.00000 0.00000 0.00015 0.00014 0.32513 Z19 0.86933 0.00000 0.00000 0.00058 0.00058 0.86991 X20 7.16689 -0.00000 0.00000 0.00005 0.00006 7.16694 Y20 2.78967 0.00000 0.00000 -0.00049 -0.00049 2.78918 Z20 -1.39365 0.00000 0.00000 -0.00013 -0.00012 -1.39377 X21 6.85204 -0.00000 0.00000 -0.00001 -0.00001 6.85204 Y21 3.49109 -0.00000 0.00000 0.00043 0.00042 3.49151 Z21 1.90729 -0.00000 0.00000 -0.00034 -0.00034 1.90696 X22 2.23298 -0.00000 0.00000 0.00001 0.00002 2.23300 Y22 2.22306 -0.00000 0.00000 0.00002 0.00001 2.22307 Z22 2.20267 0.00000 0.00000 0.00000 0.00001 2.20268 X23 2.51568 0.00000 0.00000 0.00000 0.00000 2.51569 Y23 1.80058 0.00000 0.00000 -0.00003 -0.00003 1.80055 Z23 -1.99408 0.00000 0.00000 0.00001 0.00001 -1.99407 X24 3.05737 0.00000 0.00000 -0.00002 -0.00002 3.05735 Y24 -2.33677 0.00000 0.00000 -0.00002 -0.00002 -2.33679 Z24 -2.56861 -0.00000 0.00000 -0.00004 -0.00005 -2.56866 X25 2.28711 0.00000 0.00000 -0.00001 -0.00001 2.28710 Y25 -3.86628 0.00000 0.00000 -0.00002 -0.00002 -3.86630 Z25 -1.70451 -0.00000 0.00000 -0.00003 -0.00004 -1.70455 X26 2.46269 0.00000 0.00000 0.00001 0.00000 2.46269 Y26 -5.35479 0.00000 0.00000 -0.00003 -0.00003 -5.35481 Z26 -2.89335 -0.00000 0.00000 -0.00001 -0.00002 -2.89337 X27 3.57182 0.00000 0.00000 -0.00002 -0.00002 3.57179 Y27 -4.36604 -0.00000 0.00000 0.00002 0.00002 -4.36602 Z27 0.69161 -0.00000 0.00000 -0.00002 -0.00003 0.69158 X28 3.24073 -0.00000 0.00000 -0.00006 -0.00006 3.24068 Y28 -2.78496 -0.00000 0.00000 0.00003 0.00002 -2.78494 Z28 1.97779 -0.00000 0.00000 -0.00003 -0.00004 1.97775 X29 2.76372 0.00000 0.00000 -0.00000 -0.00000 2.76372 Y29 -6.05192 -0.00000 0.00000 0.00002 0.00001 -6.05191 Z29 1.56672 -0.00000 0.00000 -0.00001 -0.00002 1.56670 X30 5.61977 0.00000 0.00000 -0.00002 -0.00002 5.61975 Y30 -4.65018 0.00000 0.00000 0.00006 0.00005 -4.65013 Z30 0.52052 -0.00000 0.00000 0.00000 -0.00001 0.52050 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.632092D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827335 0.339808 -0.355451 2 8 0 -1.220724 1.176397 1.083371 3 1 0 -0.039919 1.155781 1.086599 4 1 0 -1.481171 2.097966 0.999427 5 6 0 -3.301056 0.618169 -0.210090 6 1 0 -3.484512 1.687544 -0.308714 7 1 0 -3.828439 0.096691 -1.011853 8 1 0 -3.677353 0.273672 0.751191 9 6 0 1.835841 1.108130 0.071264 10 7 0 -1.418227 -0.946511 -0.202004 11 1 0 -0.480239 -1.197835 -0.536775 12 6 0 -1.898125 -1.767537 0.891353 13 1 0 -1.333897 -2.700477 0.878194 14 1 0 -1.752179 -1.284238 1.863269 15 1 0 -2.956637 -2.015574 0.775248 16 8 0 -1.273460 1.022721 -1.359231 17 1 0 -0.281412 0.944459 -1.313076 18 6 0 3.338922 1.171384 0.204273 19 1 0 3.703511 0.171976 0.460032 20 1 0 3.792553 1.476229 -0.737486 21 1 0 3.625945 1.847404 1.009296 22 8 0 1.181642 1.176391 1.165605 23 8 0 1.331241 0.952824 -1.055223 24 1 0 1.617890 -1.236566 -1.359250 25 7 0 1.210289 -2.045948 -0.901985 26 1 0 1.303200 -2.833631 -1.531094 27 6 0 1.890123 -2.310411 0.365986 28 1 0 1.714923 -1.473737 1.046602 29 1 0 1.462500 -3.202538 0.829073 30 1 0 2.973854 -2.460768 0.275445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.771459 0.000000 3 H 2.437248 1.180990 0.000000 4 H 2.246475 0.961337 1.724100 0.000000 5 C 1.506808 2.512457 3.550415 2.639075 0.000000 6 H 2.136543 2.706272 3.754317 2.427562 1.089471 7 H 2.119997 3.515096 4.458481 3.682393 1.092197 8 H 2.156757 2.638234 3.757864 2.865813 1.088273 9 C 3.767129 3.220498 2.133460 3.583829 5.167875 10 N 1.358503 2.489564 2.824864 3.273567 2.448128 11 H 2.052288 2.968192 2.892875 3.771483 3.370697 12 C 2.449578 3.026960 3.469415 3.889428 2.978756 13 H 3.317935 3.883949 4.072903 4.802233 4.008427 14 H 2.750617 2.635414 3.080380 3.501282 3.212007 15 H 2.846336 3.646507 4.319917 4.375897 2.833041 16 O 1.334437 2.447999 2.742519 2.600494 2.365446 17 H 1.916383 2.584387 2.421035 2.849153 3.231299 18 C 5.262605 4.643620 3.492178 4.972335 6.675855 19 H 5.593159 5.064139 3.920934 5.557095 7.050681 20 H 5.746350 5.342131 4.256502 5.587091 7.164754 21 H 5.820106 4.893459 3.731337 5.113268 7.140116 22 O 3.473820 2.403773 1.224286 2.822673 4.722153 23 O 3.292730 3.337078 2.551209 3.666415 4.720637 24 H 3.919456 4.454942 3.801819 5.127050 5.381137 25 N 3.900986 4.498330 3.970964 5.294465 5.284740 26 H 4.610108 5.411648 4.956984 6.202976 5.904163 27 C 4.622080 4.727562 4.032224 5.585755 5.988053 28 H 4.219276 3.955071 3.161556 4.793152 5.578117 29 H 4.977381 5.141929 4.617199 6.065440 6.194282 30 H 5.593985 5.610365 4.777052 6.415096 7.006433 6 7 8 9 10 6 H 0.000000 7 H 1.772993 0.000000 8 H 1.777532 1.778334 0.000000 9 C 5.365283 5.854931 5.617288 0.000000 10 N 3.349503 2.748317 2.738810 3.858132 0.000000 11 H 4.171700 3.621041 3.747763 3.324366 1.027159 12 C 3.986775 3.289932 2.711427 4.783775 1.449074 13 H 5.028780 4.197519 3.788599 5.020345 2.061635 14 H 4.068167 3.805805 2.714793 4.669967 2.119183 15 H 3.894447 2.900937 2.400138 5.763763 2.112966 16 O 2.536598 2.739730 3.285370 3.423648 2.288669 17 H 3.438135 3.659351 4.030331 2.534944 2.470343 18 C 6.862130 7.348808 7.094583 1.510279 5.223121 19 H 7.386176 7.674789 7.387304 2.125021 5.284080 20 H 7.292749 7.749705 7.711148 2.149022 5.771363 21 H 7.233347 7.919462 7.475387 2.151953 5.892103 22 O 4.920151 5.568481 4.959483 1.276800 3.624415 23 O 4.928344 5.230405 5.367531 1.244071 3.448917 24 H 5.973990 5.617896 5.896980 2.755262 3.262109 25 N 6.027611 5.476473 5.657091 3.359574 2.933911 26 H 6.697569 5.932126 6.298418 4.288209 3.568455 27 C 6.732427 6.355669 6.150013 3.431651 3.623261 28 H 6.234157 6.118198 5.676033 2.762597 3.413739 29 H 7.048432 6.501381 6.205497 4.392666 3.801496 30 H 7.698067 7.380307 7.207084 3.751506 4.670258 11 12 13 14 15 11 H 0.000000 12 C 2.091533 0.000000 13 H 2.233563 1.090369 0.000000 14 H 2.717629 1.095217 1.775124 0.000000 15 H 2.919358 1.093367 1.764363 1.780270 0.000000 16 O 2.497299 3.638801 4.344184 3.991960 4.076804 17 H 2.287268 3.850739 4.381204 4.149628 4.503302 18 C 4.555034 6.044501 6.105793 5.890810 7.079320 19 H 4.513731 5.943574 5.813891 5.818435 7.017287 20 H 5.044567 6.749737 6.807039 6.717749 7.748072 21 H 5.340839 6.602807 6.730560 6.281772 7.635952 22 O 3.361085 4.269296 4.630405 3.892137 5.240837 23 O 2.859297 4.649551 4.918096 4.798908 5.527016 24 H 2.253910 4.208266 3.982743 4.663075 5.107762 25 N 1.926282 3.599418 3.173378 4.123475 4.491916 26 H 2.616325 4.153707 3.574448 4.822619 4.912702 27 C 2.769733 3.862842 3.287676 4.069552 4.872937 28 H 2.720651 3.628296 3.290677 3.567022 4.710700 29 H 3.107831 3.654710 2.841534 3.883761 4.576085 30 H 3.766360 4.959445 4.356316 5.122577 5.968143 16 17 18 19 20 16 O 0.000000 17 H 0.996201 0.000000 18 C 4.872444 3.932004 0.000000 19 H 5.366910 4.429475 1.094145 0.000000 20 H 5.124132 4.148647 1.088862 1.772865 0.000000 21 H 5.504016 4.634237 1.089701 1.764870 1.793537 22 O 3.525044 2.887590 2.361788 2.804730 3.244767 23 O 2.623314 1.633158 2.380100 2.921196 2.536329 24 H 3.669371 2.892464 3.347353 3.105413 3.531997 25 N 3.974269 3.367002 4.013242 3.604225 4.370455 26 H 4.641138 4.102742 4.816202 4.331253 5.039999 27 C 4.908605 4.257815 3.774660 3.075624 4.378987 28 H 4.577201 3.924424 3.216140 2.647059 4.025148 29 H 5.488804 4.982732 4.800263 4.067637 5.456566 30 H 5.731191 4.971491 3.651146 2.738214 4.146835 21 22 23 24 25 21 H 0.000000 22 O 2.539549 0.000000 23 O 3.213748 2.237060 0.000000 24 H 4.376432 3.519597 2.228907 0.000000 25 N 4.964532 3.828737 3.005120 1.015052 0.000000 26 H 5.810406 4.833968 3.816344 1.636820 1.012351 27 C 4.551302 3.646797 3.602899 2.050291 1.462828 28 H 3.831889 2.705870 3.233122 2.419461 2.092624 29 H 5.496807 4.400814 4.564519 2.945836 2.097111 30 H 4.418609 4.151306 4.015155 2.451436 2.160690 26 27 28 29 30 26 H 0.000000 27 C 2.053570 0.000000 28 H 2.943356 1.092683 0.000000 29 H 2.394130 1.092338 1.760622 0.000000 30 H 2.488714 1.097851 1.775900 1.772264 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 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 -1.827396 -0.334922 0.349032 2 8 0 -1.218095 -1.174808 -1.086729 3 1 0 -0.037238 -1.157184 -1.086026 4 1 0 -1.481157 -2.095612 -1.002536 5 6 0 -3.301323 -0.609731 0.199074 6 1 0 -3.487819 -1.678517 0.298386 7 1 0 -3.830063 -0.085937 0.998430 8 1 0 -3.673527 -0.265464 -0.763881 9 6 0 1.835228 -1.113033 -0.064473 10 7 0 -1.414518 0.950168 0.195389 11 1 0 -0.477022 1.199528 0.532993 12 6 0 -1.888672 1.771064 -0.900569 13 1 0 -1.322129 2.702589 -0.886658 14 1 0 -1.740699 1.286205 -1.871402 15 1 0 -2.946935 2.021921 -0.788314 16 8 0 -1.278617 -1.018002 1.355494 17 1 0 -0.286224 -0.942307 1.312566 18 6 0 3.338580 -1.180253 -0.192368 19 1 0 3.706555 -0.182086 -0.448122 20 1 0 3.788283 -1.485089 0.751276 21 1 0 3.626582 -1.857985 -0.995601 22 8 0 1.184524 -1.180982 -1.160915 23 8 0 1.327256 -0.955069 1.060128 24 1 0 1.618434 1.233960 1.362445 25 7 0 1.214418 2.043810 0.902831 26 1 0 1.307218 2.832026 1.531287 27 6 0 1.899160 2.304995 -0.363177 28 1 0 1.724119 1.467933 -1.043356 29 1 0 1.475352 3.197632 -0.828781 30 1 0 2.982960 2.452721 -0.269190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0634737 0.6093777 0.4858042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25196 -19.24454 -19.22710 -19.21562 -14.42669 Alpha occ. eigenvalues -- -14.41548 -10.42987 -10.40114 -10.30561 -10.30029 Alpha occ. eigenvalues -- -10.28413 -10.27656 -1.18406 -1.16861 -1.10224 Alpha occ. eigenvalues -- -1.07365 -1.01988 -0.98389 -0.85637 -0.83247 Alpha occ. eigenvalues -- -0.79310 -0.76151 -0.69545 -0.66746 -0.65260 Alpha occ. eigenvalues -- -0.60098 -0.59494 -0.58879 -0.57324 -0.54598 Alpha occ. eigenvalues -- -0.54098 -0.53308 -0.53247 -0.51300 -0.50793 Alpha occ. eigenvalues -- -0.49610 -0.49093 -0.48492 -0.48168 -0.46655 Alpha occ. eigenvalues -- -0.46372 -0.46034 -0.45305 -0.43467 -0.38518 Alpha occ. eigenvalues -- -0.37382 -0.36340 -0.35162 -0.33657 -0.32617 Alpha virt. eigenvalues -- 0.09670 0.11007 0.11924 0.13022 0.14409 Alpha virt. eigenvalues -- 0.15244 0.16481 0.17654 0.18396 0.19451 Alpha virt. eigenvalues -- 0.19933 0.20164 0.21112 0.21368 0.22983 Alpha virt. eigenvalues -- 0.23708 0.23876 0.24839 0.25865 0.27555 Alpha virt. eigenvalues -- 0.29172 0.30083 0.30711 0.32726 0.34922 Alpha virt. eigenvalues -- 0.36411 0.36811 0.38450 0.39303 0.39956 Alpha virt. eigenvalues -- 0.41842 0.42000 0.42188 0.44138 0.44480 Alpha virt. eigenvalues -- 0.46427 0.47541 0.47785 0.48755 0.50671 Alpha virt. eigenvalues -- 0.51205 0.52030 0.54064 0.55527 0.57182 Alpha virt. eigenvalues -- 0.58010 0.58452 0.59392 0.61222 0.62116 Alpha virt. eigenvalues -- 0.63145 0.64702 0.65588 0.66438 0.66633 Alpha virt. eigenvalues -- 0.67697 0.68347 0.68804 0.69874 0.70199 Alpha virt. eigenvalues -- 0.70361 0.71401 0.73147 0.75418 0.76491 Alpha virt. eigenvalues -- 0.78120 0.80339 0.81652 0.81895 0.83579 Alpha virt. eigenvalues -- 0.84902 0.87132 0.90039 0.91332 0.93099 Alpha virt. eigenvalues -- 0.95115 0.97126 0.97898 0.99942 1.02990 Alpha virt. eigenvalues -- 1.03337 1.05171 1.07996 1.08576 1.10499 Alpha virt. eigenvalues -- 1.12964 1.14479 1.18858 1.19617 1.21466 Alpha virt. eigenvalues -- 1.23832 1.24660 1.26512 1.29139 1.30491 Alpha virt. eigenvalues -- 1.31767 1.35471 1.37101 1.40275 1.42031 Alpha virt. eigenvalues -- 1.44520 1.46136 1.48323 1.49567 1.50588 Alpha virt. eigenvalues -- 1.51429 1.51889 1.53267 1.54011 1.54771 Alpha virt. eigenvalues -- 1.55119 1.56176 1.57726 1.58830 1.59826 Alpha virt. eigenvalues -- 1.60474 1.60803 1.61407 1.62951 1.63685 Alpha virt. eigenvalues -- 1.64357 1.65548 1.66493 1.68748 1.69448 Alpha virt. eigenvalues -- 1.70554 1.71489 1.73142 1.74692 1.76023 Alpha virt. eigenvalues -- 1.76813 1.77801 1.79459 1.81154 1.83496 Alpha virt. eigenvalues -- 1.85295 1.86955 1.89260 1.89765 1.90926 Alpha virt. eigenvalues -- 1.92494 1.93971 1.94785 1.95925 1.96962 Alpha virt. eigenvalues -- 1.98163 2.00733 2.02138 2.06914 2.07144 Alpha virt. eigenvalues -- 2.11048 2.12800 2.13218 2.14286 2.15393 Alpha virt. eigenvalues -- 2.19871 2.22046 2.23291 2.25389 2.27021 Alpha virt. eigenvalues -- 2.29884 2.31918 2.33478 2.36154 2.40254 Alpha virt. eigenvalues -- 2.41710 2.42877 2.46107 2.46770 2.47186 Alpha virt. eigenvalues -- 2.48944 2.49457 2.51608 2.52590 2.53874 Alpha virt. eigenvalues -- 2.54844 2.56956 2.57979 2.58448 2.59478 Alpha virt. eigenvalues -- 2.60398 2.61843 2.63198 2.63470 2.64383 Alpha virt. eigenvalues -- 2.64726 2.65621 2.68027 2.69670 2.70717 Alpha virt. eigenvalues -- 2.71101 2.72619 2.76188 2.77656 2.78618 Alpha virt. eigenvalues -- 2.83510 2.85134 2.86656 2.86962 2.92160 Alpha virt. eigenvalues -- 2.93542 2.94723 2.96034 2.97247 3.00618 Alpha virt. eigenvalues -- 3.01518 3.05227 3.07638 3.10394 3.12732 Alpha virt. eigenvalues -- 3.14910 3.17652 3.21491 3.23270 3.24718 Alpha virt. eigenvalues -- 3.28477 3.29826 3.33206 3.34397 3.37375 Alpha virt. eigenvalues -- 3.40064 3.43697 3.47170 3.51263 3.53636 Alpha virt. eigenvalues -- 3.55843 3.61468 3.70325 3.74117 3.83294 Alpha virt. eigenvalues -- 3.86213 3.86997 3.87490 3.88100 3.89695 Alpha virt. eigenvalues -- 3.91470 3.92448 3.94546 3.96194 3.99727 Alpha virt. eigenvalues -- 4.05896 4.08730 4.11365 4.23710 4.27311 Alpha virt. eigenvalues -- 4.29667 4.83206 4.93171 4.95913 4.99287 Alpha virt. eigenvalues -- 5.00963 5.06385 5.07841 5.12803 5.17288 Alpha virt. eigenvalues -- 5.22559 5.44526 5.49415 5.64878 5.82727 Alpha virt. eigenvalues -- 5.90277 6.10763 23.83035 23.91327 24.02054 Alpha virt. eigenvalues -- 24.03179 24.05746 24.06397 35.70551 35.74500 Alpha virt. eigenvalues -- 50.03501 50.05930 50.11126 50.13865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739337 0.086655 -0.006974 -0.010578 0.336479 -0.022625 2 O 0.086655 8.175220 0.188499 0.298596 -0.041102 -0.000532 3 H -0.006974 0.188499 0.305090 -0.012972 0.002298 -0.000231 4 H -0.010578 0.298596 -0.012972 0.431708 -0.003795 0.001298 5 C 0.336479 -0.041102 0.002298 -0.003795 4.934928 0.391237 6 H -0.022625 -0.000532 -0.000231 0.001298 0.391237 0.523818 7 H -0.037410 0.004781 -0.000225 -0.000128 0.397050 -0.015726 8 H -0.025562 0.001399 0.000175 -0.000204 0.401301 -0.021075 9 C 0.005848 0.003724 -0.023605 0.001278 -0.000023 0.000001 10 N 0.405289 -0.062256 0.003522 0.004390 -0.077217 0.005897 11 H -0.037190 0.004146 -0.000470 -0.000496 0.004144 -0.000136 12 C -0.058898 -0.004181 -0.000886 0.000171 -0.005412 0.000152 13 H 0.006281 -0.000019 -0.000080 0.000026 -0.000304 0.000022 14 H -0.012489 0.015217 -0.000910 -0.000671 -0.002949 0.000140 15 H -0.006272 -0.001228 0.000148 0.000017 0.005324 -0.000080 16 O 0.350089 -0.051264 0.002435 0.005830 -0.057333 0.003181 17 H -0.037362 0.003814 0.002730 0.000451 0.003510 0.000040 18 C 0.000173 -0.000149 0.003163 0.000078 0.000001 0.000000 19 H -0.000021 0.000014 -0.000230 0.000003 -0.000000 -0.000000 20 H -0.000014 0.000026 -0.000201 -0.000009 -0.000000 0.000000 21 H -0.000002 0.000024 -0.000023 -0.000008 -0.000000 0.000000 22 O 0.000617 -0.077840 0.185645 0.004614 0.000106 -0.000007 23 O 0.006394 -0.000769 0.005429 -0.000307 0.000156 0.000008 24 H 0.000408 -0.000043 -0.000136 0.000004 0.000025 -0.000004 25 N -0.001975 -0.000022 -0.000171 0.000008 -0.000079 0.000004 26 H 0.000032 0.000001 0.000009 0.000000 0.000001 -0.000000 27 C 0.000342 -0.000031 -0.000009 0.000014 0.000007 -0.000000 28 H 0.000190 0.000007 0.001077 -0.000055 0.000016 -0.000000 29 H 0.000030 -0.000001 0.000002 0.000000 0.000002 -0.000000 30 H -0.000014 -0.000001 -0.000026 0.000001 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.037410 -0.025562 0.005848 0.405289 -0.037190 -0.058898 2 O 0.004781 0.001399 0.003724 -0.062256 0.004146 -0.004181 3 H -0.000225 0.000175 -0.023605 0.003522 -0.000470 -0.000886 4 H -0.000128 -0.000204 0.001278 0.004390 -0.000496 0.000171 5 C 0.397050 0.401301 -0.000023 -0.077217 0.004144 -0.005412 6 H -0.015726 -0.021075 0.000001 0.005897 -0.000136 0.000152 7 H 0.519961 -0.019387 0.000003 0.002537 -0.000021 -0.000362 8 H -0.019387 0.521005 -0.000011 -0.003852 -0.000348 0.001082 9 C 0.000003 -0.000011 4.562752 -0.001324 0.002185 0.000044 10 N 0.002537 -0.003852 -0.001324 6.660668 0.340144 0.300328 11 H -0.000021 -0.000348 0.002185 0.340144 0.415771 -0.030291 12 C -0.000362 0.001082 0.000044 0.300328 -0.030291 4.794303 13 H -0.000049 0.000390 -0.000007 -0.021713 -0.012570 0.404311 14 H 0.000474 0.000286 0.000002 -0.042766 0.003920 0.408027 15 H -0.000590 -0.002005 -0.000003 -0.037612 0.002739 0.413413 16 O 0.001069 0.003546 0.001289 -0.061623 0.003937 0.002736 17 H -0.000152 -0.000218 -0.009612 -0.000776 0.004893 -0.000489 18 C 0.000000 0.000000 0.330826 -0.000041 -0.000035 0.000000 19 H -0.000000 -0.000000 -0.020766 -0.000005 -0.000034 0.000002 20 H -0.000000 -0.000000 -0.036799 0.000004 -0.000022 0.000000 21 H -0.000000 -0.000000 -0.030657 0.000000 -0.000002 0.000000 22 O 0.000014 0.000013 0.423766 -0.000139 0.000959 -0.000182 23 O 0.000005 0.000018 0.490965 -0.001998 0.003021 -0.000039 24 H -0.000000 -0.000001 -0.003298 0.001996 -0.010257 0.000280 25 N -0.000006 0.000003 -0.000409 -0.036739 0.083433 -0.002027 26 H 0.000001 0.000000 0.000022 0.000948 -0.003066 0.000027 27 C -0.000000 0.000000 -0.000993 0.002080 -0.009884 0.000201 28 H -0.000001 -0.000002 -0.000966 0.003375 -0.006117 -0.000115 29 H 0.000000 -0.000000 0.000012 0.000078 -0.002236 0.000367 30 H -0.000000 0.000000 0.000081 -0.000131 0.002286 -0.000020 13 14 15 16 17 18 1 C 0.006281 -0.012489 -0.006272 0.350089 -0.037362 0.000173 2 O -0.000019 0.015217 -0.001228 -0.051264 0.003814 -0.000149 3 H -0.000080 -0.000910 0.000148 0.002435 0.002730 0.003163 4 H 0.000026 -0.000671 0.000017 0.005830 0.000451 0.000078 5 C -0.000304 -0.002949 0.005324 -0.057333 0.003510 0.000001 6 H 0.000022 0.000140 -0.000080 0.003181 0.000040 0.000000 7 H -0.000049 0.000474 -0.000590 0.001069 -0.000152 0.000000 8 H 0.000390 0.000286 -0.002005 0.003546 -0.000218 0.000000 9 C -0.000007 0.000002 -0.000003 0.001289 -0.009612 0.330826 10 N -0.021713 -0.042766 -0.037612 -0.061623 -0.000776 -0.000041 11 H -0.012570 0.003920 0.002739 0.003937 0.004893 -0.000035 12 C 0.404311 0.408027 0.413413 0.002736 -0.000489 0.000000 13 H 0.535940 -0.022765 -0.025263 -0.000201 0.000060 -0.000000 14 H -0.022765 0.563253 -0.039992 0.000144 0.000010 0.000001 15 H -0.025263 -0.039992 0.561396 -0.000056 -0.000039 -0.000000 16 O -0.000201 0.000144 -0.000056 7.881494 0.318552 -0.000105 17 H 0.000060 0.000010 -0.000039 0.318552 0.347963 0.002019 18 C -0.000000 0.000001 -0.000000 -0.000105 0.002019 4.985391 19 H 0.000002 -0.000001 -0.000000 0.000007 -0.000021 0.389714 20 H -0.000000 -0.000000 0.000000 0.000012 0.000006 0.394033 21 H -0.000000 -0.000001 0.000000 0.000009 -0.000190 0.390150 22 O -0.000016 0.000490 -0.000007 -0.000160 -0.000099 -0.083381 23 O -0.000009 -0.000015 -0.000004 -0.033764 0.074625 -0.083735 24 H -0.000200 -0.000012 0.000017 0.000584 -0.000475 -0.001213 25 N 0.005482 -0.000248 -0.000297 -0.000028 0.000692 0.000142 26 H -0.000133 0.000016 0.000006 -0.000046 -0.000016 0.000026 27 C -0.000390 -0.000196 0.000097 -0.000028 -0.000049 -0.000138 28 H -0.000771 -0.000246 0.000111 -0.000042 0.000041 -0.002513 29 H 0.000400 0.000094 -0.000013 -0.000000 -0.000005 0.000112 30 H 0.000185 -0.000031 -0.000002 -0.000000 0.000009 -0.000292 19 20 21 22 23 24 1 C -0.000021 -0.000014 -0.000002 0.000617 0.006394 0.000408 2 O 0.000014 0.000026 0.000024 -0.077840 -0.000769 -0.000043 3 H -0.000230 -0.000201 -0.000023 0.185645 0.005429 -0.000136 4 H 0.000003 -0.000009 -0.000008 0.004614 -0.000307 0.000004 5 C -0.000000 -0.000000 -0.000000 0.000106 0.000156 0.000025 6 H -0.000000 0.000000 0.000000 -0.000007 0.000008 -0.000004 7 H -0.000000 -0.000000 -0.000000 0.000014 0.000005 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000018 -0.000001 9 C -0.020766 -0.036799 -0.030657 0.423766 0.490965 -0.003298 10 N -0.000005 0.000004 0.000000 -0.000139 -0.001998 0.001996 11 H -0.000034 -0.000022 -0.000002 0.000959 0.003021 -0.010257 12 C 0.000002 0.000000 0.000000 -0.000182 -0.000039 0.000280 13 H 0.000002 -0.000000 -0.000000 -0.000016 -0.000009 -0.000200 14 H -0.000001 -0.000000 -0.000001 0.000490 -0.000015 -0.000012 15 H -0.000000 0.000000 0.000000 -0.000007 -0.000004 0.000017 16 O 0.000007 0.000012 0.000009 -0.000160 -0.033764 0.000584 17 H -0.000021 0.000006 -0.000190 -0.000099 0.074625 -0.000475 18 C 0.389714 0.394033 0.390150 -0.083381 -0.083735 -0.001213 19 H 0.523813 -0.017692 -0.017369 -0.000403 0.000176 -0.000601 20 H -0.017692 0.526985 -0.019018 0.004290 0.008814 0.000297 21 H -0.017369 -0.019018 0.524467 0.007180 0.003546 0.000230 22 O -0.000403 0.004290 0.007180 8.057292 -0.086734 -0.000187 23 O 0.000176 0.008814 0.003546 -0.086734 8.087836 0.024077 24 H -0.000601 0.000297 0.000230 -0.000187 0.024077 0.478290 25 N -0.000599 -0.000008 -0.000001 0.000033 -0.007950 0.351994 26 H -0.000009 -0.000004 -0.000001 -0.000016 -0.000056 -0.026121 27 C 0.002529 -0.000129 0.000048 -0.005215 0.000936 -0.037637 28 H -0.001838 0.000449 -0.000019 0.017561 -0.003236 -0.005147 29 H 0.000037 -0.000008 -0.000002 -0.000075 0.000033 0.008226 30 H 0.001870 -0.000036 -0.000052 -0.000027 -0.000075 -0.008901 25 26 27 28 29 30 1 C -0.001975 0.000032 0.000342 0.000190 0.000030 -0.000014 2 O -0.000022 0.000001 -0.000031 0.000007 -0.000001 -0.000001 3 H -0.000171 0.000009 -0.000009 0.001077 0.000002 -0.000026 4 H 0.000008 0.000000 0.000014 -0.000055 0.000000 0.000001 5 C -0.000079 0.000001 0.000007 0.000016 0.000002 -0.000000 6 H 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 7 H -0.000006 0.000001 -0.000000 -0.000001 0.000000 -0.000000 8 H 0.000003 0.000000 0.000000 -0.000002 -0.000000 0.000000 9 C -0.000409 0.000022 -0.000993 -0.000966 0.000012 0.000081 10 N -0.036739 0.000948 0.002080 0.003375 0.000078 -0.000131 11 H 0.083433 -0.003066 -0.009884 -0.006117 -0.002236 0.002286 12 C -0.002027 0.000027 0.000201 -0.000115 0.000367 -0.000020 13 H 0.005482 -0.000133 -0.000390 -0.000771 0.000400 0.000185 14 H -0.000248 0.000016 -0.000196 -0.000246 0.000094 -0.000031 15 H -0.000297 0.000006 0.000097 0.000111 -0.000013 -0.000002 16 O -0.000028 -0.000046 -0.000028 -0.000042 -0.000000 -0.000000 17 H 0.000692 -0.000016 -0.000049 0.000041 -0.000005 0.000009 18 C 0.000142 0.000026 -0.000138 -0.002513 0.000112 -0.000292 19 H -0.000599 -0.000009 0.002529 -0.001838 0.000037 0.001870 20 H -0.000008 -0.000004 -0.000129 0.000449 -0.000008 -0.000036 21 H -0.000001 -0.000001 0.000048 -0.000019 -0.000002 -0.000052 22 O 0.000033 -0.000016 -0.005215 0.017561 -0.000075 -0.000027 23 O -0.007950 -0.000056 0.000936 -0.003236 0.000033 -0.000075 24 H 0.351994 -0.026121 -0.037637 -0.005147 0.008226 -0.008901 25 N 6.599647 0.368528 0.278448 -0.036522 -0.031598 -0.034013 26 H 0.368528 0.479600 -0.037794 0.007872 -0.007511 -0.004036 27 C 0.278448 -0.037794 4.834295 0.395701 0.407645 0.414261 28 H -0.036522 0.007872 0.395701 0.562175 -0.022397 -0.036864 29 H -0.031598 -0.007511 0.407645 -0.022397 0.550235 -0.031177 30 H -0.034013 -0.004036 0.414261 -0.036864 -0.031177 0.581554 Mulliken charges: 1 1 C 0.319220 2 O -0.542686 3 H 0.346925 4 H 0.280737 5 C -0.288367 6 H 0.134618 7 H 0.148163 8 H 0.143448 9 C 0.305675 10 N -0.383062 11 H 0.241601 12 C -0.222543 13 H 0.131390 14 H 0.131219 15 H 0.130197 16 O -0.370263 17 H 0.290086 18 C -0.324225 19 H 0.141422 20 H 0.139025 21 H 0.141691 22 O -0.448090 23 O -0.487350 24 H 0.227806 25 N -0.535722 26 H 0.221721 27 C -0.244113 28 H 0.128276 29 H 0.127752 30 H 0.115451 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.319220 2 O 0.084976 5 C 0.137861 9 C 0.305675 10 N -0.141461 12 C 0.170262 16 O -0.080176 18 C 0.097912 22 O -0.448090 23 O -0.487350 25 N -0.086195 27 C 0.127365 APT charges: 1 1 C 1.704892 2 O -1.209421 3 H 0.922535 4 H 0.267077 5 C -0.076620 6 H 0.016867 7 H 0.011517 8 H 0.029631 9 C 1.327254 10 N -1.010925 11 H 0.420846 12 C 0.375779 13 H 0.010594 14 H -0.025679 15 H -0.031555 16 O -1.025991 17 H 0.638952 18 C -0.102667 19 H 0.023232 20 H 0.011414 21 H 0.017342 22 O -1.203509 23 O -1.093214 24 H 0.224528 25 N -0.597033 26 H 0.148564 27 C 0.309138 28 H 0.005400 29 H -0.017430 30 H -0.071520 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.704892 2 O -0.019809 5 C -0.018604 9 C 1.327254 10 N -0.590079 12 C 0.329139 16 O -0.387039 18 C -0.050679 22 O -1.203509 23 O -1.093214 25 N -0.223941 27 C 0.225588 Electronic spatial extent (au): = 2591.4129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4059 Y= 2.2363 Z= -0.8240 Tot= 2.4176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0281 YY= -66.0666 ZZ= -81.7315 XY= 4.8682 XZ= 3.7784 YZ= 2.6475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2473 YY= 4.2088 ZZ= -11.4561 XY= 4.8682 XZ= 3.7784 YZ= 2.6475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2400 YYY= -1.8482 ZZZ= 5.7030 XYY= 1.2668 XXY= -4.3937 XXZ= -2.2411 XZZ= 1.4938 YZZ= 10.2153 YYZ= -2.6527 XYZ= 2.3048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1843.6956 YYYY= -876.2244 ZZZZ= -403.0243 XXXY= 5.0786 XXXZ= 3.4007 YYYX= 47.9350 YYYZ= 37.5689 ZZZX= 17.0332 ZZZY= 19.3721 XXYY= -455.2730 XXZZ= -403.4825 YYZZ= -218.6049 XXYZ= 10.1741 YYXZ= 25.7647 ZZXY= 9.4834 N-N= 8.443279667740D+02 E-N=-3.212641921798D+03 KE= 6.476686321957D+02 Exact polarizability: 132.228 0.608 113.212 -1.180 1.071 106.700 Approx polarizability: 110.007 0.949 104.728 -0.435 2.150 112.291 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -795.4443 -6.0391 -0.9587 0.0005 0.0006 0.0008 Low frequencies --- 6.3907 34.7414 50.4683 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 320.6415799 91.5770222 73.7960133 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 -- -795.4443 34.7388 50.4218 Red. masses -- 1.6481 3.8182 2.0895 Frc consts -- 0.6144 0.0027 0.0031 IR Inten -- 3253.1722 0.8701 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.15 -0.00 -0.03 -0.01 -0.01 -0.03 0.01 2 8 -0.02 0.06 0.10 0.04 0.13 -0.09 -0.03 -0.06 0.02 3 1 0.94 0.03 0.07 0.04 0.05 -0.01 -0.04 0.01 0.00 4 1 -0.11 0.08 0.10 -0.02 0.13 -0.22 0.01 -0.06 0.06 5 6 -0.01 -0.00 0.00 0.00 -0.02 -0.07 -0.02 0.04 -0.01 6 1 -0.03 0.00 0.00 0.01 -0.03 -0.16 -0.07 0.04 -0.02 7 1 0.04 0.02 0.02 -0.02 -0.09 -0.04 -0.00 0.05 -0.01 8 1 -0.03 -0.00 0.01 0.02 0.05 -0.05 0.01 0.06 -0.01 9 6 0.01 0.00 0.05 0.01 -0.01 0.07 -0.04 0.03 0.01 10 7 -0.01 0.01 0.00 -0.01 -0.01 0.13 0.05 -0.05 0.02 11 1 -0.01 -0.02 -0.03 0.01 -0.05 0.08 0.06 -0.10 0.01 12 6 0.01 -0.00 -0.00 -0.03 0.10 0.22 0.11 -0.03 0.01 13 1 -0.00 0.01 -0.01 -0.04 0.10 0.31 0.14 -0.05 0.02 14 1 0.00 0.01 -0.01 -0.04 0.21 0.16 0.11 -0.03 0.01 15 1 0.00 0.00 -0.02 -0.03 0.08 0.26 0.12 0.01 -0.02 16 8 -0.02 -0.01 0.02 -0.02 -0.13 -0.07 -0.05 -0.06 0.01 17 1 -0.08 -0.01 0.03 -0.02 -0.08 -0.01 -0.05 -0.08 0.03 18 6 -0.01 -0.00 -0.02 0.01 -0.03 0.11 -0.03 0.11 0.03 19 1 -0.01 -0.00 -0.02 0.02 -0.05 0.03 -0.04 0.24 0.53 20 1 -0.03 0.00 -0.01 -0.01 0.05 0.15 -0.07 -0.30 -0.08 21 1 -0.01 -0.00 -0.02 0.03 -0.10 0.18 0.02 0.49 -0.26 22 8 -0.04 -0.00 -0.02 0.04 -0.03 0.05 -0.03 0.09 0.00 23 8 0.01 -0.01 -0.02 -0.02 0.03 0.05 -0.05 -0.08 0.02 24 1 0.03 0.04 0.03 0.09 0.09 -0.09 0.12 -0.00 -0.08 25 7 0.01 0.00 0.00 0.04 0.05 -0.13 0.07 -0.01 -0.06 26 1 -0.02 0.02 -0.01 0.09 0.10 -0.21 0.04 -0.03 -0.04 27 6 0.00 0.00 0.00 -0.06 -0.06 -0.21 0.03 0.06 -0.07 28 1 -0.01 0.01 -0.01 -0.09 -0.13 -0.11 0.08 0.07 -0.08 29 1 -0.00 -0.00 0.00 -0.13 -0.11 -0.26 -0.04 0.04 -0.04 30 1 0.00 0.00 -0.01 -0.06 -0.02 -0.31 0.02 0.13 -0.08 4 5 6 A A A Frequencies -- 57.7384 73.2612 79.4312 Red. masses -- 1.5202 3.3144 4.5704 Frc consts -- 0.0030 0.0105 0.0170 IR Inten -- 0.2192 0.4234 1.4345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 -0.03 -0.01 0.00 -0.01 -0.07 -0.01 2 8 -0.03 -0.05 0.00 0.01 0.00 0.01 -0.07 -0.04 -0.05 3 1 -0.03 -0.03 -0.00 0.00 0.12 0.00 -0.06 -0.10 -0.02 4 1 -0.02 -0.05 0.03 0.10 -0.02 0.04 -0.11 -0.03 -0.08 5 6 -0.01 0.04 -0.01 -0.02 -0.06 0.01 -0.02 -0.03 0.02 6 1 -0.06 0.04 -0.03 0.02 -0.06 0.02 -0.05 -0.03 0.00 7 1 0.00 0.05 -0.01 -0.03 -0.07 0.00 0.01 -0.03 0.04 8 1 0.01 0.06 -0.01 -0.03 -0.08 0.01 -0.04 -0.00 0.03 9 6 -0.03 0.03 0.00 -0.00 0.03 0.03 -0.05 0.02 -0.02 10 7 0.05 -0.04 0.01 -0.06 -0.00 -0.01 0.02 -0.07 0.01 11 1 0.05 -0.07 0.04 -0.02 -0.01 -0.11 0.04 -0.10 -0.04 12 6 0.12 -0.02 0.00 -0.14 -0.02 0.01 -0.01 -0.03 0.06 13 1 0.15 -0.04 0.03 -0.14 -0.03 -0.06 0.04 -0.06 0.05 14 1 0.13 -0.02 0.00 -0.22 -0.05 0.01 -0.11 -0.01 0.04 15 1 0.12 0.02 -0.03 -0.13 -0.02 0.09 0.01 0.03 0.14 16 8 -0.03 -0.05 0.00 -0.01 -0.00 0.01 -0.00 -0.11 -0.05 17 1 -0.03 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 6 -0.03 0.08 -0.02 -0.01 -0.05 0.03 -0.05 -0.04 -0.01 19 1 -0.10 -0.03 -0.56 0.03 -0.15 -0.31 0.01 -0.03 0.13 20 1 0.04 0.57 0.10 0.01 0.21 0.10 -0.08 -0.17 -0.03 21 1 -0.03 -0.30 0.30 -0.06 -0.31 0.22 -0.07 0.04 -0.08 22 8 -0.03 0.01 0.00 0.01 0.23 0.01 -0.06 -0.18 0.01 23 8 -0.03 -0.00 0.00 -0.01 -0.11 0.05 -0.03 0.25 -0.04 24 1 0.06 0.02 0.00 -0.02 -0.04 -0.09 -0.07 0.16 0.05 25 7 0.04 0.02 0.02 0.02 -0.04 -0.13 0.02 0.16 -0.03 26 1 0.06 0.01 0.02 -0.10 -0.06 -0.08 -0.08 0.17 -0.03 27 6 -0.02 0.03 -0.01 0.23 0.04 -0.01 0.27 0.13 0.10 28 1 -0.06 0.04 -0.02 0.36 0.07 -0.07 0.36 0.14 0.06 29 1 -0.02 0.04 0.03 0.29 0.05 -0.03 0.39 0.15 0.01 30 1 -0.01 0.00 -0.06 0.21 0.06 0.19 0.26 0.09 0.30 7 8 9 A A A Frequencies -- 104.2560 114.2748 134.1521 Red. masses -- 2.9784 2.9722 2.4898 Frc consts -- 0.0191 0.0229 0.0264 IR Inten -- 1.6819 7.4794 8.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 0.01 2 8 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.05 0.15 -0.08 3 1 0.02 -0.10 0.02 0.02 -0.09 0.02 -0.07 0.03 0.01 4 1 -0.06 0.01 -0.01 -0.04 -0.00 -0.00 -0.15 0.17 -0.24 5 6 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.01 -0.07 0.09 6 1 -0.01 0.03 0.02 -0.01 0.05 0.04 0.06 -0.09 0.01 7 1 -0.02 0.06 -0.05 0.01 0.10 -0.05 0.03 -0.18 0.19 8 1 0.00 -0.02 -0.04 0.03 0.00 -0.03 -0.12 -0.00 0.16 9 6 0.01 0.01 0.01 0.01 -0.11 0.02 -0.01 -0.02 0.04 10 7 -0.02 0.02 -0.03 0.03 0.01 -0.04 -0.08 0.04 0.05 11 1 -0.01 0.03 -0.06 0.04 0.02 -0.07 -0.05 0.01 0.01 12 6 -0.13 0.05 0.04 -0.07 0.05 0.03 0.08 -0.07 -0.11 13 1 -0.08 0.02 -0.04 -0.03 0.03 -0.02 -0.15 0.07 0.07 14 1 -0.29 0.05 0.02 -0.21 0.06 0.01 0.48 -0.04 -0.06 15 1 -0.10 0.10 0.19 -0.05 0.09 0.16 -0.02 -0.32 -0.43 16 8 -0.02 0.03 -0.00 0.01 0.03 -0.01 0.05 -0.01 -0.05 17 1 -0.02 -0.00 -0.01 0.01 -0.02 -0.01 0.06 0.02 -0.05 18 6 0.02 0.28 -0.00 0.02 -0.03 0.00 -0.01 0.05 -0.02 19 1 -0.16 0.34 -0.01 -0.05 -0.02 -0.07 -0.07 0.07 -0.05 20 1 0.08 0.36 -0.01 0.05 0.06 0.02 0.05 0.09 -0.04 21 1 0.14 0.32 -0.00 0.05 -0.06 0.04 -0.01 0.06 -0.03 22 8 0.01 -0.15 0.02 0.01 -0.14 0.03 -0.05 -0.05 0.07 23 8 -0.00 -0.03 0.01 0.02 -0.14 0.03 0.03 -0.03 0.06 24 1 -0.03 -0.18 -0.04 0.12 -0.05 -0.17 0.02 -0.09 -0.08 25 7 0.06 -0.12 -0.01 0.01 -0.03 -0.04 0.02 -0.06 -0.03 26 1 0.12 -0.16 0.03 -0.11 -0.13 0.10 0.01 -0.10 0.03 27 6 0.10 -0.12 0.01 -0.06 0.30 -0.00 0.03 0.04 -0.00 28 1 -0.02 -0.03 -0.06 0.16 0.33 -0.10 0.06 0.08 -0.06 29 1 0.25 -0.01 0.09 -0.28 0.24 0.10 0.02 0.06 0.05 30 1 0.13 -0.30 0.03 -0.09 0.56 0.02 0.03 0.06 0.02 10 11 12 A A A Frequencies -- 138.3846 158.1336 168.9517 Red. masses -- 3.5344 1.3162 2.3832 Frc consts -- 0.0399 0.0194 0.0401 IR Inten -- 1.2701 2.4319 23.5587 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.09 -0.01 0.01 0.04 0.00 -0.02 -0.02 2 8 -0.10 -0.02 -0.09 0.03 0.07 -0.01 -0.01 -0.00 -0.01 3 1 -0.10 0.01 0.05 0.04 0.03 -0.02 -0.01 0.03 -0.01 4 1 -0.11 -0.01 -0.08 -0.01 0.07 -0.09 0.02 -0.01 -0.00 5 6 0.02 0.06 0.06 -0.00 -0.01 0.02 0.00 -0.04 -0.00 6 1 -0.04 0.07 0.01 0.01 -0.03 -0.20 0.02 -0.04 0.01 7 1 0.15 0.04 0.16 0.02 -0.19 0.15 0.00 -0.04 -0.00 8 1 -0.07 0.16 0.13 -0.05 0.20 0.11 -0.01 -0.05 -0.00 9 6 -0.00 0.02 0.09 0.00 -0.01 -0.02 -0.02 0.05 0.01 10 7 0.09 -0.04 -0.12 -0.03 0.02 0.05 -0.01 -0.01 -0.03 11 1 0.08 -0.01 -0.10 -0.03 0.02 0.05 -0.03 0.00 -0.01 12 6 -0.04 0.02 -0.01 0.03 -0.06 -0.04 -0.07 -0.03 -0.03 13 1 0.21 -0.13 -0.25 0.39 -0.27 -0.38 -0.03 -0.06 -0.13 14 1 -0.45 -0.07 -0.03 -0.34 -0.35 0.05 -0.18 -0.09 -0.02 15 1 0.06 0.30 0.29 0.15 0.37 0.12 -0.05 0.01 0.06 16 8 0.09 -0.05 -0.12 -0.01 -0.01 0.02 0.01 -0.00 -0.01 17 1 0.09 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.05 0.01 18 6 -0.02 -0.00 -0.07 0.01 0.01 0.03 -0.03 -0.06 0.05 19 1 -0.02 0.00 -0.06 0.00 0.01 0.03 0.05 -0.09 0.06 20 1 0.08 -0.06 -0.14 -0.02 0.03 0.04 -0.08 -0.10 0.06 21 1 -0.12 0.04 -0.14 0.04 0.00 0.04 -0.06 -0.08 0.06 22 8 -0.10 0.08 0.15 0.03 -0.02 -0.03 -0.01 0.05 0.01 23 8 0.11 -0.01 0.15 -0.02 -0.01 -0.03 -0.02 0.14 0.00 24 1 0.00 0.08 0.11 -0.04 -0.01 -0.02 0.16 -0.27 -0.19 25 7 -0.04 0.01 0.03 -0.03 -0.00 -0.02 0.20 -0.11 0.07 26 1 -0.10 0.08 -0.04 -0.03 -0.01 -0.00 0.45 -0.25 0.21 27 6 -0.05 -0.07 0.01 -0.00 0.01 -0.00 -0.05 0.06 -0.03 28 1 -0.05 -0.11 0.07 -0.02 0.03 -0.02 -0.29 0.21 -0.15 29 1 -0.06 -0.10 -0.04 0.02 0.03 0.01 -0.05 0.20 0.24 30 1 -0.05 -0.05 -0.01 -0.00 -0.02 0.02 -0.01 -0.09 -0.25 13 14 15 A A A Frequencies -- 184.1112 202.8113 215.6861 Red. masses -- 3.8188 1.6589 1.8598 Frc consts -- 0.0763 0.0402 0.0510 IR Inten -- 1.6186 14.5094 21.2142 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.04 -0.00 -0.01 -0.05 0.01 0.03 2 8 -0.00 0.02 -0.04 -0.00 0.02 -0.02 0.00 0.03 -0.01 3 1 0.01 -0.02 -0.06 0.03 0.01 -0.05 -0.02 0.01 0.03 4 1 -0.04 0.02 -0.08 -0.01 0.02 -0.03 -0.02 0.03 -0.05 5 6 0.04 -0.05 0.06 0.02 0.02 0.08 -0.04 -0.00 -0.09 6 1 0.09 -0.06 0.09 0.02 0.02 0.11 -0.05 0.02 0.10 7 1 0.06 -0.06 0.08 0.09 0.03 0.12 -0.16 0.17 -0.29 8 1 -0.04 -0.09 0.08 -0.05 0.01 0.11 0.11 -0.21 -0.22 9 6 -0.05 -0.07 -0.01 -0.04 0.02 -0.02 0.03 0.00 0.01 10 7 -0.00 0.01 -0.05 0.04 -0.00 -0.03 -0.06 0.01 0.05 11 1 -0.05 0.07 -0.00 0.07 -0.02 -0.08 -0.04 -0.01 0.04 12 6 -0.10 -0.03 -0.04 -0.03 -0.01 -0.01 -0.03 -0.07 -0.03 13 1 -0.17 0.01 -0.08 -0.07 0.02 -0.02 0.03 -0.11 -0.16 14 1 -0.10 -0.04 -0.04 -0.04 0.01 -0.02 -0.10 -0.21 0.03 15 1 -0.11 -0.12 -0.00 -0.03 -0.06 0.03 -0.01 0.01 -0.02 16 8 0.06 0.02 -0.02 0.05 -0.00 -0.02 -0.07 -0.01 0.02 17 1 0.08 -0.05 -0.07 0.05 0.01 -0.04 -0.07 0.01 0.05 18 6 -0.04 0.03 0.07 -0.03 0.03 0.09 0.03 0.01 -0.10 19 1 -0.10 0.05 0.08 -0.01 0.01 0.06 0.01 0.01 -0.11 20 1 -0.08 0.07 0.10 -0.11 0.09 0.15 0.11 -0.01 -0.14 21 1 0.05 0.04 0.09 0.04 -0.02 0.15 -0.04 0.02 -0.13 22 8 -0.00 -0.01 -0.05 0.01 -0.00 -0.05 -0.01 -0.01 0.03 23 8 -0.10 -0.19 -0.02 -0.08 0.04 -0.05 0.07 0.01 0.03 24 1 0.12 0.30 0.19 0.16 0.03 0.10 0.20 0.10 0.11 25 7 0.15 0.28 0.13 0.02 -0.08 0.02 0.11 0.03 0.06 26 1 0.35 0.36 -0.00 -0.18 -0.01 -0.05 0.07 0.10 -0.01 27 6 0.01 -0.00 -0.01 -0.00 -0.04 0.01 0.02 -0.02 0.00 28 1 -0.27 -0.05 0.12 0.39 -0.24 0.16 0.26 -0.21 0.18 29 1 0.11 0.03 -0.05 -0.37 -0.32 -0.19 -0.27 -0.25 -0.18 30 1 0.05 -0.21 -0.20 -0.07 0.45 0.05 -0.03 0.34 -0.05 16 17 18 A A A Frequencies -- 227.9752 271.4882 312.4304 Red. masses -- 1.3522 2.7891 2.3413 Frc consts -- 0.0414 0.1211 0.1347 IR Inten -- 8.1988 13.8209 4.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.02 -0.07 -0.00 0.00 -0.10 -0.02 -0.04 2 8 0.00 0.06 -0.02 0.02 -0.02 -0.01 -0.03 -0.05 -0.02 3 1 0.03 0.02 -0.02 0.05 0.00 0.01 0.01 -0.02 -0.00 4 1 -0.05 0.07 -0.10 0.04 -0.03 0.00 0.00 -0.06 0.02 5 6 0.01 0.06 0.03 -0.12 0.20 0.11 -0.11 -0.10 0.13 6 1 -0.08 0.12 0.53 -0.28 0.22 -0.10 -0.06 -0.07 0.49 7 1 -0.02 0.50 -0.27 0.09 0.12 0.30 -0.05 0.14 0.02 8 1 0.13 -0.36 -0.17 -0.22 0.47 0.24 -0.21 -0.39 0.06 9 6 -0.00 0.00 -0.00 0.09 0.00 -0.01 0.05 -0.00 -0.01 10 7 0.03 -0.00 0.03 -0.02 -0.02 -0.02 -0.10 -0.01 -0.03 11 1 0.05 0.01 -0.02 0.01 -0.03 -0.07 -0.11 -0.08 0.04 12 6 -0.01 -0.07 -0.00 -0.09 -0.08 -0.03 0.09 0.14 -0.00 13 1 -0.00 -0.07 -0.10 -0.27 0.03 0.03 0.34 -0.01 0.05 14 1 -0.06 -0.15 0.03 0.07 -0.04 -0.03 -0.01 0.16 -0.03 15 1 -0.00 -0.06 0.03 -0.14 -0.28 -0.10 0.15 0.41 -0.00 16 8 0.02 -0.05 -0.02 -0.10 -0.10 -0.05 -0.02 0.02 -0.06 17 1 0.02 -0.04 -0.01 -0.11 -0.10 -0.02 -0.02 0.04 -0.09 18 6 -0.00 -0.00 0.03 0.11 -0.01 0.03 0.07 0.00 0.05 19 1 0.00 -0.00 0.04 0.13 -0.02 0.03 0.08 -0.00 0.05 20 1 -0.03 0.00 0.05 0.07 -0.01 0.05 0.01 0.02 0.08 21 1 0.02 -0.01 0.04 0.14 -0.02 0.05 0.12 -0.02 0.08 22 8 0.01 0.01 -0.01 0.09 0.00 -0.02 0.04 0.01 -0.01 23 8 -0.02 -0.00 -0.01 0.07 0.00 -0.03 0.04 -0.01 -0.02 24 1 -0.08 -0.03 -0.03 0.00 0.01 0.00 0.00 -0.01 -0.02 25 7 -0.05 -0.01 -0.02 0.02 0.03 0.02 0.02 0.01 0.01 26 1 -0.06 -0.03 -0.00 0.07 0.02 0.02 0.09 -0.00 0.02 27 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 28 1 -0.13 0.09 -0.07 -0.06 0.01 0.01 0.03 -0.02 0.02 29 1 0.12 0.11 0.08 0.01 0.02 0.01 -0.03 -0.02 -0.03 30 1 0.01 -0.16 0.02 0.00 -0.04 -0.03 0.00 0.04 -0.02 19 20 21 A A A Frequencies -- 359.0858 417.0160 424.1275 Red. masses -- 3.2414 1.7601 1.6627 Frc consts -- 0.2462 0.1803 0.1762 IR Inten -- 2.4121 161.5495 29.5777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.02 -0.04 -0.01 0.02 0.00 -0.01 2 8 0.04 0.09 -0.11 -0.10 0.07 0.07 0.11 -0.01 -0.01 3 1 0.13 -0.00 -0.03 -0.23 0.01 0.04 0.09 0.02 -0.01 4 1 -0.17 0.10 -0.67 -0.20 0.07 -0.14 0.17 -0.02 0.03 5 6 -0.02 -0.07 0.07 0.01 -0.01 -0.05 0.02 0.01 0.05 6 1 0.08 -0.09 0.11 -0.03 -0.01 -0.09 0.02 0.02 0.12 7 1 -0.01 -0.11 0.10 -0.03 -0.02 -0.07 0.10 0.06 0.08 8 1 -0.11 -0.12 0.08 0.07 0.03 -0.06 -0.05 -0.02 0.07 9 6 0.01 0.01 0.02 0.02 -0.01 -0.06 -0.03 -0.00 0.05 10 7 0.15 -0.12 -0.14 0.04 -0.05 -0.05 -0.01 0.01 -0.01 11 1 0.12 -0.12 -0.08 -0.03 0.04 0.04 -0.06 0.09 0.06 12 6 0.01 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.02 -0.01 13 1 -0.05 0.02 0.11 -0.00 -0.01 0.04 0.02 0.01 -0.01 14 1 -0.07 0.14 -0.06 -0.02 0.05 -0.03 0.00 0.02 -0.01 15 1 0.01 -0.09 0.18 0.00 -0.02 0.03 0.00 0.04 -0.02 16 8 -0.16 0.08 0.17 0.01 -0.00 0.04 -0.03 -0.04 -0.02 17 1 -0.18 0.02 0.21 0.01 -0.03 0.02 -0.03 -0.06 0.02 18 6 0.01 -0.01 -0.04 0.05 0.01 0.07 -0.05 -0.00 -0.08 19 1 0.01 -0.01 -0.05 0.07 0.01 0.09 -0.10 0.01 -0.12 20 1 0.07 -0.04 -0.08 -0.09 0.06 0.15 0.12 -0.03 -0.18 21 1 -0.06 0.00 -0.08 0.20 -0.02 0.15 -0.21 0.03 -0.16 22 8 0.03 0.01 -0.00 -0.05 0.01 -0.01 0.05 -0.00 0.02 23 8 -0.01 0.01 0.01 0.07 -0.02 -0.03 -0.09 0.01 0.03 24 1 0.07 0.05 0.05 -0.38 -0.27 -0.27 -0.38 -0.28 -0.27 25 7 0.00 -0.01 -0.00 -0.04 0.05 -0.01 -0.04 0.05 -0.01 26 1 -0.10 0.03 -0.04 0.47 -0.17 0.20 0.48 -0.18 0.21 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 28 1 -0.05 0.03 -0.03 0.13 -0.12 0.11 0.14 -0.11 0.10 29 1 0.03 0.03 0.04 -0.06 -0.11 -0.15 -0.07 -0.12 -0.15 30 1 0.00 -0.05 -0.01 -0.01 0.12 0.05 -0.02 0.12 0.05 22 23 24 A A A Frequencies -- 467.2927 502.9800 563.0005 Red. masses -- 3.0321 2.9824 2.0010 Frc consts -- 0.3901 0.4446 0.3737 IR Inten -- 233.6533 226.7030 47.7579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.00 -0.05 -0.11 0.05 -0.06 0.00 -0.04 2 8 0.01 0.13 0.20 0.08 0.09 0.16 -0.02 0.07 -0.04 3 1 -0.40 0.19 0.08 -0.23 0.04 0.08 0.02 0.27 -0.04 4 1 0.28 0.07 0.39 -0.04 0.07 -0.43 0.57 -0.05 0.54 5 6 0.02 -0.09 0.02 -0.10 0.05 -0.04 -0.11 -0.01 -0.02 6 1 0.26 -0.13 0.09 -0.37 0.09 -0.13 -0.09 -0.02 -0.02 7 1 -0.05 -0.19 0.04 -0.08 0.16 -0.10 -0.11 -0.03 -0.00 8 1 -0.12 -0.22 0.03 0.10 0.20 -0.07 -0.14 -0.03 -0.01 9 6 -0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.06 0.01 10 7 0.11 0.04 -0.09 -0.08 -0.13 -0.10 0.07 -0.08 0.00 11 1 0.16 -0.00 -0.15 -0.10 -0.15 -0.05 0.07 -0.13 0.03 12 6 -0.01 0.04 -0.06 0.00 0.03 -0.02 0.03 -0.11 0.09 13 1 -0.05 0.07 -0.11 0.10 -0.03 0.17 -0.02 -0.07 0.06 14 1 -0.08 0.07 -0.09 0.02 0.19 -0.10 -0.02 -0.08 0.06 15 1 -0.01 -0.01 0.04 0.03 0.13 -0.04 0.02 -0.16 0.16 16 8 -0.11 -0.14 -0.09 0.16 0.00 0.00 0.05 0.12 -0.04 17 1 -0.10 -0.14 0.03 0.19 0.01 -0.20 0.04 0.18 -0.10 18 6 0.02 -0.00 -0.02 -0.02 -0.00 -0.05 -0.01 0.00 -0.00 19 1 -0.00 0.01 -0.04 -0.04 -0.00 -0.09 -0.13 0.05 -0.01 20 1 0.07 0.00 -0.04 0.11 -0.03 -0.12 0.06 0.06 -0.02 21 1 0.01 0.01 -0.04 -0.14 0.01 -0.11 0.05 0.05 -0.02 22 8 0.01 -0.02 0.02 0.05 -0.00 0.02 0.01 -0.01 0.00 23 8 -0.01 0.01 -0.00 -0.08 0.01 0.01 -0.00 0.01 0.00 24 1 0.12 0.10 0.10 0.12 0.08 0.09 -0.06 -0.04 -0.05 25 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.00 26 1 -0.19 0.08 -0.07 -0.13 0.06 -0.06 0.08 -0.03 0.04 27 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.06 0.03 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.01 29 1 0.02 0.04 0.05 0.01 0.03 0.04 0.00 -0.01 -0.02 30 1 0.00 -0.04 -0.02 0.01 -0.01 -0.03 -0.00 0.00 0.01 25 26 27 A A A Frequencies -- 579.4696 610.5960 637.1515 Red. masses -- 2.4831 3.4325 2.5333 Frc consts -- 0.4912 0.7540 0.6059 IR Inten -- 15.4240 50.8205 14.8469 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 -0.06 0.08 -0.01 -0.02 0.01 0.01 2 8 0.07 0.05 -0.07 0.20 -0.06 0.10 0.07 0.02 -0.01 3 1 -0.00 0.24 -0.08 0.09 -0.17 0.06 0.04 0.02 0.01 4 1 0.59 -0.07 0.25 -0.29 0.03 -0.53 0.22 -0.01 0.12 5 6 0.05 0.03 0.02 -0.09 -0.01 0.00 -0.03 -0.00 0.00 6 1 -0.13 0.06 0.00 0.07 -0.04 0.04 -0.03 -0.00 -0.00 7 1 0.11 0.14 -0.01 -0.12 -0.10 0.05 -0.04 0.00 0.00 8 1 0.15 0.10 0.00 -0.22 -0.07 0.03 -0.03 -0.00 0.00 9 6 -0.06 -0.08 -0.05 -0.07 -0.07 -0.05 -0.01 0.29 -0.05 10 7 -0.08 -0.03 -0.06 0.07 0.02 0.03 0.01 -0.02 -0.02 11 1 -0.11 0.02 -0.03 0.09 -0.03 0.01 -0.01 -0.00 0.03 12 6 -0.02 0.07 -0.06 0.02 -0.05 0.05 0.00 -0.01 0.01 13 1 0.07 0.01 0.07 -0.05 -0.00 -0.05 0.00 -0.01 0.02 14 1 0.01 0.15 -0.10 -0.00 -0.12 0.08 -0.00 0.00 -0.00 15 1 -0.00 0.16 -0.11 0.00 -0.12 0.09 0.00 -0.02 0.02 16 8 -0.02 -0.07 0.11 -0.01 0.04 -0.13 0.01 0.01 -0.01 17 1 -0.02 -0.01 0.21 -0.01 0.08 -0.11 0.01 -0.04 -0.04 18 6 -0.10 0.00 0.04 -0.17 -0.00 0.04 -0.04 0.04 0.01 19 1 -0.25 0.07 0.09 -0.31 0.07 0.10 0.60 -0.21 0.02 20 1 -0.20 0.12 0.12 -0.29 0.12 0.13 -0.37 -0.25 0.07 21 1 0.15 0.05 0.09 0.09 0.05 0.09 -0.35 -0.22 0.11 22 8 -0.08 -0.00 -0.04 -0.07 0.03 -0.05 -0.06 -0.11 0.00 23 8 0.14 0.02 0.03 0.16 0.02 0.04 0.04 -0.10 0.03 24 1 0.06 0.04 0.03 -0.02 -0.02 -0.03 -0.02 -0.01 -0.01 25 7 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 26 1 -0.05 0.03 -0.03 0.04 -0.01 0.02 0.05 -0.01 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 29 1 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 30 1 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 662.5656 713.3603 832.2666 Red. masses -- 2.3353 5.7006 1.1126 Frc consts -- 0.6040 1.7092 0.4540 IR Inten -- 699.4985 220.6486 207.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.19 0.03 -0.04 -0.07 0.00 0.03 0.01 2 8 -0.06 -0.01 -0.05 -0.19 0.03 0.05 -0.00 0.00 0.01 3 1 0.58 -0.03 -0.03 -0.31 -0.06 -0.33 0.06 0.01 0.01 4 1 -0.07 0.01 0.14 -0.27 0.05 0.13 -0.02 0.01 0.03 5 6 -0.10 -0.01 0.01 0.03 -0.01 -0.02 0.01 0.01 0.00 6 1 0.06 -0.06 -0.19 -0.04 0.01 0.04 0.03 0.00 0.01 7 1 -0.53 -0.18 -0.16 0.16 0.04 0.03 0.00 0.01 0.00 8 1 0.20 -0.04 -0.12 -0.04 0.01 0.02 -0.02 -0.01 0.01 9 6 0.02 -0.00 0.05 -0.05 0.06 0.04 -0.00 -0.01 0.01 10 7 0.08 0.03 -0.06 -0.02 -0.01 0.01 0.02 -0.03 -0.05 11 1 0.08 0.04 -0.10 -0.04 0.01 0.05 -0.38 0.42 0.72 12 6 -0.00 0.06 -0.06 0.00 -0.02 0.01 -0.00 -0.02 0.02 13 1 -0.05 0.08 -0.05 0.02 -0.03 0.02 -0.00 -0.02 0.01 14 1 -0.03 0.06 -0.06 0.00 0.00 0.00 0.01 -0.01 0.02 15 1 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 16 8 0.09 -0.10 0.02 -0.03 0.02 0.00 -0.01 -0.01 -0.01 17 1 0.06 -0.07 -0.10 -0.02 0.10 0.16 -0.00 -0.06 -0.08 18 6 -0.04 0.00 0.01 -0.23 0.01 0.02 0.00 -0.00 0.00 19 1 -0.07 0.01 0.01 -0.20 -0.02 -0.07 -0.01 0.00 0.00 20 1 -0.03 0.01 0.01 -0.07 -0.05 -0.08 0.01 0.00 0.00 21 1 -0.06 0.01 -0.00 -0.47 0.01 -0.07 0.02 0.00 -0.00 22 8 0.04 0.00 -0.04 0.34 -0.04 -0.23 -0.00 0.00 -0.00 23 8 0.01 0.01 0.01 0.14 -0.00 0.19 0.00 0.01 -0.00 24 1 -0.06 -0.04 -0.04 0.03 0.01 0.00 0.23 0.12 0.04 25 7 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.03 0.00 26 1 0.09 -0.04 0.04 0.00 0.01 -0.01 0.14 0.05 -0.11 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 28 1 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.09 0.03 -0.08 29 1 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.05 0.04 0.01 30 1 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 0.02 0.11 31 32 33 A A A Frequencies -- 858.8104 908.4006 926.4199 Red. masses -- 2.9050 1.2140 1.1781 Frc consts -- 1.2624 0.5902 0.5957 IR Inten -- 137.8366 58.9255 374.3585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.09 0.00 -0.02 0.01 0.01 0.02 0.02 2 8 -0.03 0.01 0.03 0.01 -0.00 0.00 0.06 0.03 -0.03 3 1 0.27 0.01 0.04 -0.01 -0.03 -0.01 -0.04 -0.27 0.05 4 1 0.00 0.01 0.02 -0.03 0.01 -0.01 -0.50 0.25 0.53 5 6 0.23 0.07 0.06 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 6 1 0.46 0.03 -0.05 -0.08 -0.00 -0.04 -0.15 0.00 0.02 7 1 -0.02 -0.04 -0.03 -0.02 0.01 -0.02 0.05 0.03 0.01 8 1 0.46 0.02 -0.03 0.07 0.03 -0.00 -0.03 0.04 0.02 9 6 0.02 0.00 0.02 -0.04 0.00 0.01 -0.01 -0.00 -0.01 10 7 -0.11 -0.12 -0.07 0.01 0.01 0.01 -0.01 -0.03 -0.04 11 1 -0.05 -0.25 -0.19 0.09 -0.07 -0.15 -0.07 0.07 0.06 12 6 0.01 -0.09 0.06 -0.00 0.01 -0.01 0.00 -0.02 0.01 13 1 0.17 -0.19 0.33 -0.01 0.02 -0.02 0.04 -0.05 0.09 14 1 0.07 0.07 -0.01 -0.01 0.01 -0.01 0.01 0.04 -0.02 15 1 0.04 0.09 -0.00 0.00 0.00 0.01 0.01 0.03 0.01 16 8 -0.06 0.05 -0.13 0.01 -0.02 -0.03 0.00 -0.02 -0.00 17 1 -0.09 0.16 -0.09 -0.04 0.58 0.40 -0.01 0.27 0.22 18 6 -0.01 0.00 0.00 0.06 0.00 -0.01 0.01 -0.00 -0.01 19 1 -0.01 0.00 0.01 0.09 -0.01 -0.00 0.01 0.00 0.01 20 1 -0.03 0.00 0.01 0.06 -0.01 -0.01 -0.02 0.01 0.01 21 1 -0.01 -0.00 0.01 0.07 -0.01 0.00 0.05 -0.00 0.01 22 8 -0.01 -0.00 -0.00 -0.02 -0.00 -0.04 -0.01 0.01 0.00 23 8 0.01 -0.01 -0.01 -0.02 -0.01 0.03 -0.01 -0.00 0.00 24 1 -0.02 -0.01 -0.01 0.37 0.15 -0.04 -0.19 -0.09 0.00 25 7 0.00 0.00 0.00 -0.07 -0.02 0.02 0.04 0.01 -0.01 26 1 0.03 -0.01 0.02 0.42 0.02 -0.08 -0.25 -0.02 0.06 27 6 -0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 28 1 -0.01 0.00 0.00 0.12 0.01 -0.06 -0.07 -0.02 0.06 29 1 -0.01 -0.01 -0.00 0.10 0.04 -0.03 -0.05 -0.03 0.00 30 1 0.00 0.00 -0.02 -0.03 -0.02 0.20 0.02 -0.00 -0.12 34 35 36 A A A Frequencies -- 932.9969 959.6379 1007.7214 Red. masses -- 1.3539 2.4968 1.0656 Frc consts -- 0.6944 1.3547 0.6376 IR Inten -- 21.7492 30.3350 4.9563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.03 -0.00 0.00 -0.00 -0.00 2 8 0.02 0.02 -0.02 0.04 0.01 -0.01 -0.00 -0.00 0.00 3 1 -0.07 -0.15 0.07 0.03 -0.07 -0.21 -0.01 -0.00 0.01 4 1 -0.29 0.14 0.34 -0.14 0.08 0.18 0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.02 0.00 0.02 -0.02 -0.00 0.00 0.00 6 1 -0.02 0.01 0.05 0.10 0.01 0.05 0.00 -0.00 -0.00 7 1 0.09 0.01 0.03 0.01 -0.04 0.02 -0.01 -0.00 -0.00 8 1 -0.09 0.00 0.02 -0.10 -0.04 0.00 -0.01 -0.00 -0.00 9 6 0.05 -0.00 -0.02 -0.15 -0.02 0.02 0.00 0.01 -0.00 10 7 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 11 1 0.11 -0.20 -0.22 0.04 -0.13 -0.12 0.01 0.01 -0.04 12 6 -0.00 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 13 1 0.02 -0.02 0.05 0.04 -0.04 0.07 0.01 -0.01 0.01 14 1 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 15 1 0.01 0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 16 8 -0.00 0.01 0.04 0.01 0.02 0.03 0.00 -0.00 -0.00 17 1 0.04 -0.38 -0.24 0.06 -0.62 -0.38 -0.00 0.05 0.04 18 6 -0.08 -0.00 0.01 0.17 -0.00 -0.02 -0.00 -0.01 -0.01 19 1 -0.11 0.01 0.00 0.22 -0.02 0.00 -0.03 0.01 0.01 20 1 -0.09 0.01 0.01 0.19 -0.01 -0.03 -0.01 0.02 0.01 21 1 -0.10 0.01 -0.01 0.27 -0.01 0.01 0.04 0.00 -0.00 22 8 0.02 0.01 0.07 -0.07 -0.00 -0.15 0.00 -0.00 0.00 23 8 0.02 0.00 -0.06 -0.02 0.04 0.17 -0.00 -0.00 0.00 24 1 0.34 0.15 -0.01 0.04 0.03 0.02 -0.38 -0.01 0.30 25 7 -0.06 -0.02 0.02 -0.01 -0.00 0.00 0.01 0.01 -0.01 26 1 0.40 0.05 -0.10 0.12 0.01 -0.03 0.24 0.21 -0.30 27 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.07 0.01 28 1 0.12 0.03 -0.08 0.03 0.02 -0.04 0.12 0.22 -0.37 29 1 0.08 0.04 -0.01 0.00 0.01 0.03 -0.24 0.06 0.47 30 1 -0.03 -0.00 0.19 -0.01 0.01 0.03 -0.03 0.27 -0.02 37 38 39 A A A Frequencies -- 1023.9702 1043.8829 1077.2470 Red. masses -- 1.4760 1.5081 1.9295 Frc consts -- 0.9118 0.9682 1.3192 IR Inten -- 22.1947 13.5989 15.4501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 2 8 0.01 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 4 1 -0.04 0.02 0.06 -0.02 0.02 0.03 -0.01 0.00 0.00 5 6 0.04 -0.12 0.09 0.00 -0.01 0.01 -0.00 0.01 0.01 6 1 -0.55 -0.03 -0.18 -0.05 -0.00 -0.01 0.02 -0.00 -0.01 7 1 0.02 0.22 -0.14 0.00 0.02 -0.01 -0.04 -0.01 -0.01 8 1 0.57 0.26 0.01 0.04 0.02 0.00 0.02 -0.01 -0.01 9 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.22 -0.02 10 7 0.04 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.04 -0.04 0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.01 12 6 0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.13 0.12 -0.17 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.07 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.01 -0.11 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 16 8 -0.05 0.05 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 -0.04 -0.19 -0.16 -0.01 -0.00 0.00 0.00 -0.01 0.00 18 6 0.00 -0.00 -0.01 0.02 0.02 0.17 0.01 -0.17 0.02 19 1 0.00 0.00 0.02 -0.09 -0.05 -0.25 -0.66 0.11 0.06 20 1 -0.03 0.01 0.01 0.65 -0.13 -0.19 0.31 0.31 0.03 21 1 0.05 -0.00 0.01 -0.61 0.11 -0.14 0.40 0.24 -0.17 22 8 0.00 0.00 -0.00 -0.07 -0.00 -0.04 -0.01 -0.04 -0.00 23 8 0.00 0.01 0.01 0.04 -0.00 -0.04 -0.01 -0.04 0.01 24 1 -0.01 -0.00 0.00 -0.03 -0.00 0.01 0.01 -0.00 0.02 25 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.03 26 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.06 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.03 28 1 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 29 1 -0.00 0.00 0.01 -0.02 0.00 0.03 0.01 -0.01 -0.07 30 1 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.02 -0.00 -0.06 40 41 42 A A A Frequencies -- 1085.3378 1088.1428 1137.6749 Red. masses -- 3.7524 1.6736 1.6267 Frc consts -- 2.6043 1.1675 1.2405 IR Inten -- 16.3394 91.9293 159.1109 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.02 -0.12 0.03 0.10 -0.05 -0.07 -0.04 2 8 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.03 0.01 -0.01 3 1 -0.04 0.00 -0.00 0.21 0.02 0.00 -0.11 -0.06 0.03 4 1 0.00 -0.00 -0.01 0.04 -0.02 -0.04 -0.12 0.07 0.15 5 6 -0.02 0.00 0.03 0.07 -0.06 -0.13 0.02 0.09 0.03 6 1 -0.01 -0.01 -0.06 -0.16 0.03 0.25 0.38 0.02 -0.04 7 1 -0.13 -0.02 -0.04 0.67 0.17 0.14 -0.21 -0.15 0.02 8 1 0.08 -0.01 -0.02 -0.33 0.12 0.11 0.08 -0.14 -0.07 9 6 -0.00 -0.05 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 10 7 -0.00 0.01 -0.00 0.02 -0.02 0.01 -0.02 -0.09 0.07 11 1 0.03 0.03 -0.07 0.02 -0.13 0.06 -0.06 -0.25 0.25 12 6 -0.01 -0.02 0.01 0.02 0.05 -0.04 0.05 0.09 -0.09 13 1 0.04 -0.04 0.05 -0.13 0.14 -0.14 -0.28 0.29 -0.33 14 1 0.03 0.01 0.00 -0.10 -0.04 -0.01 -0.27 -0.03 -0.07 15 1 0.00 0.04 -0.03 -0.00 -0.13 0.11 -0.00 -0.30 0.25 16 8 -0.01 0.00 0.00 0.02 -0.02 -0.00 0.01 0.01 0.01 17 1 -0.00 -0.04 0.02 0.00 0.15 -0.14 0.01 0.09 -0.04 18 6 -0.00 0.04 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 19 1 0.15 -0.03 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 20 1 -0.07 -0.07 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 21 1 -0.09 -0.05 0.04 0.01 0.00 -0.00 -0.01 -0.00 0.00 22 8 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 24 1 -0.22 -0.07 0.33 -0.06 -0.02 0.03 -0.03 -0.01 0.01 25 7 -0.15 -0.05 0.27 -0.02 -0.00 0.02 -0.01 0.00 0.00 26 1 -0.15 -0.04 0.28 -0.01 -0.01 0.04 -0.02 -0.00 0.00 27 6 0.19 0.06 -0.29 0.02 0.00 -0.02 0.01 -0.00 -0.00 28 1 0.02 0.06 -0.24 -0.01 0.01 -0.03 -0.01 0.01 -0.01 29 1 -0.02 0.03 -0.16 -0.02 -0.01 -0.00 -0.02 -0.00 0.02 30 1 0.19 0.13 -0.53 0.02 0.02 -0.08 0.01 0.02 -0.05 43 44 45 A A A Frequencies -- 1155.4292 1188.6712 1200.8269 Red. masses -- 1.3260 1.3934 2.6936 Frc consts -- 1.0430 1.1600 2.2884 IR Inten -- 11.7343 9.6604 6.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.06 0.04 2 8 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 3 1 0.02 0.02 -0.02 0.01 -0.00 0.00 0.04 -0.02 -0.00 4 1 0.03 -0.02 -0.06 -0.01 0.00 0.01 -0.04 0.03 0.07 5 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 6 1 -0.05 -0.00 -0.00 0.02 0.00 0.01 0.07 0.00 0.05 7 1 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.04 0.04 8 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.04 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 -0.03 0.06 0.04 0.01 -0.01 0.01 0.15 -0.11 0.18 11 1 -0.03 0.08 0.04 0.01 -0.00 0.00 0.14 0.04 0.17 12 6 0.06 -0.10 -0.08 -0.01 0.01 -0.01 -0.18 0.03 -0.16 13 1 -0.08 -0.02 0.39 0.00 0.00 -0.00 0.21 -0.19 0.24 14 1 -0.31 0.48 -0.42 0.00 0.01 -0.01 0.16 0.33 -0.24 15 1 0.14 -0.02 0.53 -0.01 0.01 -0.02 -0.09 0.51 -0.40 16 8 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 0.06 -0.05 17 1 -0.00 -0.03 0.01 -0.00 0.02 -0.01 -0.03 0.04 -0.15 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 0.01 0.01 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 22 8 -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 -0.25 -0.16 0.03 0.01 0.01 -0.00 25 7 0.00 -0.00 -0.00 0.08 0.01 0.07 -0.01 0.00 -0.01 26 1 -0.01 0.00 -0.00 -0.25 0.04 0.05 0.02 -0.01 0.00 27 6 -0.00 0.00 -0.00 -0.11 -0.01 -0.10 0.01 -0.00 0.01 28 1 0.00 -0.00 0.00 0.41 0.01 -0.26 -0.04 0.00 0.02 29 1 0.00 -0.00 -0.00 0.36 0.17 -0.17 -0.04 -0.02 0.03 30 1 -0.00 -0.00 0.01 -0.16 -0.06 0.60 0.01 0.01 -0.05 46 47 48 A A A Frequencies -- 1343.4342 1361.7651 1379.8496 Red. masses -- 2.3860 1.3262 1.3306 Frc consts -- 2.5372 1.4490 1.4926 IR Inten -- 232.1771 2.8160 6.0963 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.02 0.15 0.00 0.02 -0.01 0.00 0.02 -0.00 2 8 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 3 1 0.15 0.03 -0.09 0.00 0.00 0.00 0.06 0.01 -0.04 4 1 0.05 -0.02 -0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.01 5 6 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.34 0.06 0.06 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 7 1 -0.22 -0.14 -0.07 -0.01 0.02 -0.02 -0.01 0.01 -0.02 8 1 -0.42 -0.09 0.09 -0.00 0.01 0.01 -0.02 0.01 0.01 9 6 0.02 0.00 0.01 -0.01 0.00 0.00 -0.07 0.00 -0.00 10 7 -0.07 -0.11 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 11 1 -0.06 -0.15 -0.03 -0.00 -0.06 0.04 0.00 -0.04 0.02 12 6 0.02 0.07 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 13 1 0.00 0.07 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 14 1 -0.10 -0.17 0.08 0.01 -0.00 0.00 0.00 -0.02 0.01 15 1 -0.03 -0.20 0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.01 16 8 -0.04 0.07 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.35 0.46 0.00 -0.02 0.02 -0.00 -0.03 0.04 18 6 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.13 -0.00 0.02 19 1 -0.04 0.02 0.01 0.03 -0.01 -0.00 0.53 -0.24 -0.04 20 1 -0.04 0.00 0.02 0.03 0.01 -0.01 0.49 0.08 -0.24 21 1 -0.04 -0.01 -0.01 0.04 0.01 0.00 0.52 0.19 0.08 22 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.04 23 8 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.04 24 1 -0.00 -0.00 0.00 0.35 0.04 -0.42 -0.04 -0.00 0.03 25 7 -0.00 -0.00 0.00 -0.02 0.09 0.00 0.00 -0.01 -0.00 26 1 -0.00 -0.00 0.00 -0.27 -0.23 0.45 0.02 0.02 -0.03 27 6 -0.00 -0.00 0.00 0.02 -0.13 -0.02 -0.00 0.01 0.00 28 1 0.01 0.01 -0.01 0.01 0.10 -0.29 0.03 -0.02 0.03 29 1 0.02 -0.00 -0.02 -0.06 0.04 0.37 -0.01 0.00 -0.01 30 1 -0.00 0.00 -0.01 -0.04 0.30 0.04 0.01 -0.05 -0.02 49 50 51 A A A Frequencies -- 1392.0945 1418.5881 1456.3332 Red. masses -- 2.1196 1.3205 1.6877 Frc consts -- 2.4201 1.5656 2.1089 IR Inten -- 196.5919 78.6859 162.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.22 -0.14 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 2 8 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.02 3 1 -0.01 -0.00 0.12 -0.03 0.02 -0.04 -0.08 -0.15 0.68 4 1 0.05 -0.03 -0.09 -0.01 0.00 0.00 0.10 -0.03 -0.01 5 6 0.03 -0.05 0.04 0.15 0.02 0.02 0.01 -0.00 -0.00 6 1 -0.11 -0.04 -0.20 -0.45 0.11 -0.06 0.01 0.00 0.03 7 1 -0.09 0.26 -0.24 -0.46 -0.16 -0.26 -0.04 0.01 -0.04 8 1 -0.07 0.12 0.13 -0.47 -0.13 0.20 -0.05 0.04 0.03 9 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.16 -0.02 0.01 10 7 0.00 -0.06 0.03 0.01 0.02 -0.00 -0.00 0.00 0.00 11 1 0.01 -0.50 0.30 0.02 0.07 -0.03 0.00 0.00 0.00 12 6 -0.06 0.03 -0.08 0.00 -0.01 0.01 0.01 -0.02 0.02 13 1 0.15 -0.11 0.28 0.01 -0.01 -0.02 -0.07 0.03 -0.12 14 1 0.10 -0.18 0.07 0.00 0.04 -0.02 -0.00 0.10 -0.05 15 1 -0.04 -0.06 0.16 0.00 0.02 -0.02 0.02 0.07 -0.06 16 8 0.05 -0.05 0.05 -0.01 -0.02 0.03 0.01 0.01 -0.01 17 1 0.02 -0.10 0.29 -0.03 0.23 -0.33 0.02 -0.11 0.12 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.07 -0.03 -0.01 19 1 -0.07 0.04 0.02 0.01 -0.00 -0.00 0.29 -0.11 0.15 20 1 -0.06 -0.00 0.03 0.00 -0.00 -0.00 0.06 0.37 0.05 21 1 -0.07 -0.04 -0.00 0.00 0.00 0.00 -0.03 0.16 -0.14 22 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.00 -0.10 23 8 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.05 0.01 0.07 24 1 -0.07 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 7 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.03 0.03 -0.05 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 0.00 -0.03 28 1 0.01 -0.00 0.02 -0.00 -0.01 0.01 -0.05 -0.10 0.12 29 1 0.02 -0.00 -0.05 -0.01 0.00 0.01 -0.05 0.05 0.13 30 1 0.01 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.11 52 53 54 A A A Frequencies -- 1462.2790 1464.6115 1467.1325 Red. masses -- 1.0820 1.1407 1.2001 Frc consts -- 1.3632 1.4417 1.5220 IR Inten -- 14.4145 33.4142 6.1828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 2 8 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 1 -0.04 0.02 -0.17 -0.01 -0.01 0.06 0.02 0.03 -0.18 4 1 -0.02 0.01 0.01 0.01 0.00 0.01 -0.02 0.01 -0.00 5 6 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.01 0.00 6 1 -0.05 0.01 -0.07 -0.11 0.02 -0.12 0.06 -0.02 0.02 7 1 0.07 -0.04 0.09 0.13 -0.10 0.17 -0.03 0.07 -0.07 8 1 0.06 -0.13 -0.07 0.09 -0.25 -0.13 -0.03 0.09 0.05 9 6 0.01 0.00 0.03 0.04 -0.01 -0.01 -0.03 0.01 0.01 10 7 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.02 0.00 11 1 -0.00 0.06 -0.03 0.00 0.10 -0.05 0.01 -0.00 -0.02 12 6 -0.01 0.03 -0.03 -0.02 0.05 -0.06 0.01 -0.01 0.01 13 1 0.12 -0.06 0.18 0.23 -0.11 0.36 -0.08 0.05 -0.05 14 1 0.03 -0.17 0.08 0.06 -0.33 0.15 -0.05 0.04 -0.02 15 1 -0.02 -0.13 0.13 -0.04 -0.24 0.25 0.01 0.06 -0.08 16 8 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.02 0.09 -0.14 -0.02 0.11 -0.18 -0.00 -0.01 0.03 18 6 -0.01 -0.01 -0.05 -0.01 -0.00 0.03 0.02 -0.00 0.00 19 1 0.08 0.12 0.60 0.04 -0.11 -0.34 -0.04 0.00 -0.08 20 1 0.27 0.35 -0.05 -0.17 -0.08 0.07 -0.07 -0.04 0.03 21 1 -0.23 -0.30 0.15 0.11 0.26 -0.16 -0.00 0.03 -0.03 22 8 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.02 23 8 0.01 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.02 24 1 0.00 0.01 0.01 0.01 0.00 0.00 -0.03 0.02 0.05 25 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 26 1 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.03 27 6 0.00 0.00 -0.02 0.01 0.00 -0.02 0.04 0.03 -0.11 28 1 -0.02 -0.07 0.09 -0.04 -0.06 0.07 -0.20 -0.33 0.42 29 1 -0.02 0.05 0.09 -0.05 0.03 0.08 -0.31 0.13 0.45 30 1 -0.00 0.00 0.05 -0.00 -0.00 0.08 -0.01 -0.11 0.47 55 56 57 A A A Frequencies -- 1479.5485 1483.3354 1488.0321 Red. masses -- 1.0687 1.0761 1.0891 Frc consts -- 1.3783 1.3950 1.4209 IR Inten -- 51.5428 5.1091 29.5896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.02 -0.04 0.00 -0.03 0.01 -0.03 2 8 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.01 0.07 -0.37 -0.03 -0.01 0.05 0.00 0.05 0.02 4 1 -0.05 0.02 0.01 0.00 0.00 0.02 -0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.02 0.02 -0.04 6 1 0.10 -0.03 -0.01 0.24 -0.03 0.31 -0.25 0.11 0.57 7 1 -0.03 0.11 -0.08 -0.20 0.06 -0.20 -0.15 -0.52 0.21 8 1 -0.03 0.10 0.05 -0.03 0.46 0.17 0.27 0.17 -0.07 9 6 -0.01 -0.02 0.01 0.02 0.00 -0.00 -0.03 -0.00 -0.00 10 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 11 1 -0.00 0.00 -0.01 -0.00 0.15 -0.08 0.00 -0.15 0.11 12 6 0.01 -0.00 0.00 0.02 0.01 -0.04 -0.02 -0.01 -0.01 13 1 -0.04 0.03 -0.01 -0.21 0.14 0.38 0.03 -0.04 -0.04 14 1 -0.04 0.00 -0.01 -0.05 -0.40 0.17 0.19 0.02 0.01 15 1 0.01 0.03 -0.04 0.06 0.18 0.09 0.01 0.03 0.15 16 8 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 17 1 -0.01 0.07 -0.06 -0.01 0.07 -0.12 0.01 -0.08 0.13 18 6 0.02 -0.04 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 19 1 0.27 -0.13 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.02 20 1 -0.18 0.48 0.27 0.03 -0.06 -0.04 -0.03 0.09 0.05 21 1 -0.23 0.34 -0.40 0.04 -0.05 0.06 -0.07 0.04 -0.07 22 8 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.01 -0.00 0.01 23 8 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 24 1 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.01 25 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -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 0.11 0.02 -0.04 -0.02 0.04 -0.04 0.02 -0.03 0.03 29 1 0.06 0.01 -0.02 -0.00 -0.03 -0.04 -0.01 0.02 0.04 30 1 0.01 -0.02 -0.13 -0.00 0.01 0.01 0.00 -0.02 0.00 58 59 60 A A A Frequencies -- 1497.4193 1507.8919 1513.0799 Red. masses -- 1.0678 1.0567 1.7628 Frc consts -- 1.4107 1.4157 2.3778 IR Inten -- 26.7311 10.1587 82.5779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.01 -0.00 -0.04 -0.06 0.03 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 3 1 0.01 -0.00 0.06 -0.01 0.03 -0.07 0.11 -0.22 0.67 4 1 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.12 -0.03 0.01 5 6 0.01 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.00 6 1 -0.21 0.04 -0.17 -0.05 0.01 -0.03 0.09 -0.02 -0.11 7 1 0.12 -0.11 0.16 0.02 -0.03 0.04 -0.01 0.13 -0.10 8 1 0.03 -0.34 -0.13 0.02 -0.07 -0.03 -0.15 -0.01 0.06 9 6 -0.03 -0.00 -0.01 0.02 0.01 0.01 -0.19 -0.00 -0.05 10 7 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.00 11 1 0.01 -0.06 0.04 -0.00 -0.02 0.01 0.00 0.15 -0.07 12 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 13 1 -0.44 0.25 0.23 -0.15 0.09 0.04 0.08 -0.04 0.05 14 1 -0.14 -0.23 0.08 -0.02 -0.06 0.02 0.11 -0.07 0.05 15 1 0.11 0.46 -0.14 0.04 0.16 -0.03 -0.01 -0.07 0.16 16 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 17 1 0.01 -0.07 0.10 -0.00 0.00 0.01 0.02 -0.15 0.11 18 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.07 -0.02 -0.00 19 1 0.02 -0.00 0.03 -0.04 0.01 -0.05 -0.02 0.04 0.08 20 1 -0.01 0.07 0.03 -0.00 -0.09 -0.03 -0.03 0.15 0.10 21 1 -0.05 0.02 -0.05 0.06 -0.02 0.05 -0.20 -0.00 -0.11 22 8 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.07 0.01 0.04 23 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.04 -0.00 -0.03 24 1 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 25 7 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 26 1 -0.01 -0.00 0.01 0.03 0.00 -0.03 -0.00 -0.01 0.01 27 6 0.01 0.00 0.00 -0.05 -0.02 -0.01 -0.02 0.00 -0.01 28 1 -0.05 0.08 -0.09 0.27 -0.32 0.30 0.21 -0.11 0.09 29 1 -0.12 -0.10 -0.07 0.45 0.36 0.28 0.02 0.09 0.15 30 1 0.01 -0.08 0.09 -0.02 0.24 -0.40 0.02 -0.09 -0.14 61 62 63 A A A Frequencies -- 1518.7468 1523.8648 1575.3095 Red. masses -- 1.0653 1.0551 1.7542 Frc consts -- 1.4478 1.4435 2.5649 IR Inten -- 10.8776 9.3428 206.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.01 -0.01 0.00 -0.12 -0.14 0.04 2 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 3 1 -0.01 0.00 -0.12 0.02 -0.04 0.03 -0.04 0.36 -0.23 4 1 -0.01 0.01 0.01 0.02 -0.00 0.00 -0.20 0.06 0.07 5 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.02 0.00 6 1 0.07 -0.02 -0.13 0.01 -0.00 -0.02 0.14 -0.01 -0.09 7 1 0.03 0.11 -0.04 0.00 0.02 -0.01 -0.03 0.10 -0.10 8 1 -0.08 -0.06 0.01 -0.02 -0.01 0.01 -0.18 -0.02 0.07 9 6 0.02 0.00 0.01 -0.03 -0.00 -0.01 0.04 -0.00 -0.01 10 7 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.05 0.12 -0.04 11 1 -0.02 -0.05 0.01 0.00 0.00 -0.01 0.03 -0.26 0.25 12 6 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 1 -0.16 0.07 -0.27 -0.02 0.01 -0.03 0.12 -0.09 0.21 14 1 0.64 0.02 0.08 0.09 -0.00 0.01 -0.03 -0.10 0.03 15 1 0.11 0.30 0.54 0.02 0.04 0.08 -0.04 -0.05 -0.03 16 8 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.03 0.03 -0.03 17 1 -0.00 0.02 -0.02 0.00 -0.03 0.03 0.07 -0.33 0.53 18 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 19 1 -0.00 -0.00 -0.01 0.05 -0.01 0.01 0.01 -0.00 0.01 20 1 0.00 -0.02 -0.01 -0.00 0.06 0.03 0.01 -0.00 -0.01 21 1 0.03 -0.00 0.02 -0.03 0.03 -0.05 0.01 -0.01 0.02 22 8 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 23 8 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 24 1 0.00 0.00 -0.01 -0.06 -0.02 0.06 -0.01 -0.01 -0.01 25 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 26 1 -0.01 -0.01 0.01 0.04 0.04 -0.08 -0.01 0.01 -0.01 27 6 0.00 0.01 -0.00 0.02 -0.03 -0.01 0.00 0.00 -0.00 28 1 0.05 0.01 -0.03 -0.59 0.04 0.09 0.00 -0.01 0.01 29 1 -0.07 -0.03 0.01 0.35 0.04 -0.21 -0.01 0.01 0.01 30 1 0.01 -0.09 0.01 -0.09 0.61 0.21 0.00 -0.01 0.01 64 65 66 A A A Frequencies -- 1615.7019 1642.9246 1665.3082 Red. masses -- 1.2788 1.2022 1.1179 Frc consts -- 1.9668 1.9119 1.8266 IR Inten -- 154.5701 73.1456 137.7755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.05 0.08 0.01 0.03 -0.01 -0.00 -0.00 2 8 0.01 -0.02 -0.00 0.00 -0.04 -0.02 0.00 -0.00 -0.00 3 1 -0.02 0.50 0.05 0.06 0.75 0.34 -0.07 0.02 0.03 4 1 -0.21 0.05 0.02 -0.27 0.06 0.02 -0.01 0.01 0.01 5 6 0.02 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 6 1 -0.07 0.02 -0.02 0.03 -0.02 -0.01 0.00 0.00 -0.00 7 1 0.01 -0.02 0.00 0.03 0.03 0.01 -0.00 -0.00 -0.00 8 1 0.02 -0.03 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 9 6 0.01 0.00 0.02 -0.03 -0.00 -0.06 -0.00 0.00 0.05 10 7 -0.00 -0.09 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 11 1 -0.01 0.63 -0.37 0.00 -0.27 0.11 -0.00 0.05 -0.02 12 6 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 13 1 -0.00 0.04 -0.07 -0.02 0.00 -0.02 0.00 0.00 -0.00 14 1 0.05 0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 15 1 0.02 -0.04 0.11 0.00 0.03 -0.03 0.00 -0.01 0.01 16 8 0.03 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 17 1 0.03 -0.19 0.25 -0.02 0.19 -0.27 0.00 -0.02 0.03 18 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 19 1 0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.02 20 1 -0.01 0.00 0.01 0.03 0.02 -0.00 -0.03 -0.00 0.01 21 1 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.02 0.02 -0.01 22 8 -0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.00 -0.00 -0.01 23 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.02 24 1 0.05 -0.02 -0.07 -0.02 0.02 0.04 -0.06 0.35 0.63 25 7 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.07 26 1 -0.01 0.04 -0.04 0.01 -0.03 0.03 0.13 -0.43 0.49 27 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 28 1 -0.00 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.03 -0.05 29 1 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.04 -0.01 -0.07 30 1 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.03 -0.00 0.02 67 68 69 A A A Frequencies -- 1733.3065 3007.5183 3032.3394 Red. masses -- 4.2985 1.0471 1.0371 Frc consts -- 7.6088 5.5801 5.6183 IR Inten -- 815.0394 99.5171 61.6910 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.46 0.19 0.38 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.08 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 9 6 -0.07 0.05 0.44 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.01 -0.18 0.10 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.05 13 1 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.19 -0.31 -0.01 14 1 -0.02 0.00 0.00 -0.00 0.01 0.02 -0.11 0.34 0.66 15 1 -0.00 0.01 -0.03 0.02 -0.00 -0.00 0.53 -0.12 -0.07 16 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.08 0.04 -0.14 0.00 0.00 -0.00 -0.02 -0.00 0.00 18 6 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.01 -0.02 -0.10 0.00 0.01 -0.00 0.00 0.00 -0.00 20 1 -0.22 -0.04 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.16 0.08 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.03 -0.01 -0.12 0.00 0.00 0.00 -0.00 0.00 0.00 23 8 0.09 -0.03 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.03 -0.15 -0.25 0.00 0.00 0.01 0.00 0.00 -0.00 25 7 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.05 0.16 -0.19 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.01 0.00 0.01 -0.06 -0.01 0.02 0.00 0.00 -0.00 28 1 -0.01 0.02 -0.02 -0.07 -0.24 -0.20 0.00 0.01 0.00 29 1 -0.01 -0.01 -0.01 -0.14 0.25 -0.14 0.00 -0.01 0.00 30 1 0.01 -0.00 -0.02 0.88 0.12 0.10 -0.03 -0.00 -0.00 70 71 72 A A A Frequencies -- 3062.5097 3073.5386 3090.1951 Red. masses -- 1.0384 1.0377 1.0890 Frc consts -- 5.7382 5.7757 6.1271 IR Inten -- 8.7713 6.9421 36.1600 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 8 -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 -0.05 -0.00 0.01 0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.08 0.52 -0.05 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.34 -0.34 -0.52 -0.00 0.00 0.00 8 1 0.00 -0.00 0.00 0.15 -0.15 0.41 -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 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 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 1 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.01 0.02 15 1 -0.00 0.00 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 18 6 -0.05 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.24 0.68 -0.17 -0.00 -0.00 0.00 0.00 0.01 -0.00 20 1 0.18 -0.14 0.40 -0.00 0.00 -0.00 0.01 -0.00 0.01 21 1 0.12 -0.31 -0.35 -0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 -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 0.01 -0.01 0.01 25 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.00 0.06 28 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.08 -0.47 -0.36 29 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.26 0.56 -0.27 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.42 -0.06 -0.04 73 74 75 A A A Frequencies -- 3096.7390 3125.8232 3140.4924 Red. masses -- 1.1034 1.1037 1.0965 Frc consts -- 6.2341 6.3539 6.3718 IR Inten -- 40.2920 28.2734 15.3114 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 8 -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 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.03 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.01 0.00 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.06 0.04 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.06 -0.08 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.07 -0.28 -0.54 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.76 -0.16 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 16 8 -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 -0.00 -0.00 0.02 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.09 0.01 19 1 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.22 0.59 -0.15 20 1 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.18 0.11 -0.39 21 1 0.00 -0.00 -0.00 -0.01 0.02 0.03 -0.16 0.37 0.46 22 8 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 25 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 0.01 -0.09 -0.01 0.00 0.01 0.00 28 1 -0.00 -0.02 -0.01 0.13 0.56 0.46 -0.01 -0.04 -0.03 29 1 -0.01 0.02 -0.01 -0.27 0.54 -0.28 0.01 -0.03 0.01 30 1 -0.02 -0.00 -0.00 0.02 -0.02 0.00 -0.01 0.00 -0.00 76 77 78 A A A Frequencies -- 3143.1914 3155.5205 3175.5456 Red. masses -- 1.1004 1.1014 1.1053 Frc consts -- 6.4055 6.4615 6.5668 IR Inten -- 18.9815 14.7474 68.5902 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 8 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 -0.01 0.00 0.00 0.01 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 0.01 0.01 -0.07 -0.06 0.00 -0.01 0.01 6 1 -0.00 -0.00 0.00 0.11 0.66 -0.07 0.01 0.07 -0.01 7 1 0.02 -0.02 -0.03 -0.33 0.32 0.50 0.01 -0.01 -0.01 8 1 -0.02 0.02 -0.04 0.10 -0.11 0.25 -0.03 0.03 -0.09 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 12 6 -0.06 -0.07 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.48 0.79 0.02 0.02 0.03 0.00 -0.01 -0.01 0.00 14 1 -0.05 0.09 0.20 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.08 -0.04 0.04 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 17 1 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.19 0.02 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.09 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.06 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.31 -0.22 0.65 21 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.16 0.38 0.44 22 8 -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 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3179.0785 3187.2755 3319.5119 Red. masses -- 1.1018 1.0770 1.0830 Frc consts -- 6.5606 6.4460 7.0314 IR Inten -- 212.0252 1322.4874 1210.8904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 -0.01 -0.00 -0.00 0.04 0.00 0.00 0.02 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 5 6 -0.01 0.05 -0.07 -0.00 0.02 -0.03 0.00 0.00 -0.00 6 1 -0.08 -0.47 0.03 -0.03 -0.17 0.01 0.00 0.01 -0.00 7 1 -0.07 0.08 0.09 -0.03 0.03 0.04 -0.00 0.00 0.00 8 1 0.26 -0.24 0.68 0.11 -0.10 0.27 0.00 -0.00 0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.02 -0.03 11 1 0.04 0.01 0.02 -0.11 -0.02 -0.04 0.90 0.21 0.34 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.02 0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 14 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 15 1 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.01 0.00 16 8 0.02 0.00 -0.00 -0.06 -0.01 0.00 -0.01 -0.00 -0.00 17 1 -0.33 -0.03 -0.00 0.91 0.07 0.00 0.13 0.01 0.00 18 6 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 20 1 0.06 -0.04 0.12 -0.04 0.02 -0.08 -0.00 0.00 -0.00 21 1 -0.03 0.08 0.09 0.03 -0.06 -0.08 0.00 -0.00 -0.00 22 8 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 -0.01 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.01 25 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 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 0.01 -0.00 -0.01 -0.01 29 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 30 1 0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 82 83 84 A A A Frequencies -- 3534.4398 3622.7182 3891.0661 Red. masses -- 1.0518 1.0926 1.0660 Frc consts -- 7.7414 8.4482 9.5089 IR Inten -- 22.8476 23.6141 60.8819 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.06 0.01 3 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.29 0.95 -0.09 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 1 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.04 0.01 0.01 0.01 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 1 -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 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.00 0.00 -0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 8 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 -0.31 0.66 -0.36 -0.23 0.44 -0.26 -0.00 -0.00 0.00 25 7 0.02 -0.02 0.05 0.01 -0.08 -0.02 0.00 0.00 -0.00 26 1 -0.03 -0.46 -0.35 0.07 0.64 0.50 -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 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 29 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 26 has atomic number 1 and mass 1.00783 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 Molecular mass: 182.12666 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1697.024702961.613563714.95604 X 0.99986 0.01551 0.00609 Y -0.01545 0.99983 -0.01011 Z -0.00625 0.01002 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05104 0.02925 0.02331 Rotational constants (GHZ): 1.06347 0.60938 0.48580 1 imaginary frequencies ignored. Zero-point vibrational energy 674217.7 (Joules/Mol) 161.14189 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.98 72.55 83.07 105.41 114.28 (Kelvin) 150.00 164.42 193.01 199.10 227.52 243.08 264.89 291.80 310.32 328.01 390.61 449.52 516.64 599.99 610.22 672.33 723.68 810.03 833.73 878.51 916.72 953.28 1026.37 1197.45 1235.64 1306.99 1332.91 1342.37 1380.70 1449.89 1473.26 1501.91 1549.92 1561.56 1565.59 1636.86 1662.40 1710.23 1727.72 1932.90 1959.28 1985.30 2002.91 2041.03 2095.34 2103.89 2107.25 2110.88 2128.74 2134.19 2140.95 2154.45 2169.52 2176.98 2185.14 2192.50 2266.52 2324.63 2363.80 2396.01 2493.84 4327.15 4362.86 4406.27 4422.14 4446.10 4455.52 4497.36 4518.47 4522.35 4540.09 4568.90 4573.98 4585.78 4776.04 5085.27 5212.28 5598.38 Zero-point correction= 0.256796 (Hartree/Particle) Thermal correction to Energy= 0.273762 Thermal correction to Enthalpy= 0.274706 Thermal correction to Gibbs Free Energy= 0.211656 Sum of electronic and zero-point Energies= -649.644771 Sum of electronic and thermal Energies= -649.627804 Sum of electronic and thermal Enthalpies= -649.626860 Sum of electronic and thermal Free Energies= -649.689910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.788 58.401 132.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.302 Vibrational 170.011 52.440 59.894 Vibration 1 0.594 1.983 5.539 Vibration 2 0.595 1.977 4.801 Vibration 3 0.596 1.974 4.533 Vibration 4 0.599 1.967 4.064 Vibration 5 0.600 1.963 3.905 Vibration 6 0.605 1.946 3.373 Vibration 7 0.607 1.938 3.195 Vibration 8 0.613 1.919 2.886 Vibration 9 0.614 1.915 2.826 Vibration 10 0.621 1.894 2.572 Vibration 11 0.625 1.881 2.447 Vibration 12 0.631 1.861 2.286 Vibration 13 0.639 1.836 2.107 Vibration 14 0.645 1.817 1.995 Vibration 15 0.651 1.798 1.895 Vibration 16 0.675 1.726 1.587 Vibration 17 0.701 1.650 1.349 Vibration 18 0.734 1.557 1.126 Vibration 19 0.780 1.433 0.902 Vibration 20 0.786 1.418 0.878 Vibration 21 0.825 1.323 0.745 Vibration 22 0.858 1.243 0.651 Vibration 23 0.919 1.111 0.518 Vibration 24 0.936 1.076 0.486 Vibration 25 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.441651D-97 -97.354921 -224.167990 Total V=0 0.579306D+21 20.762908 47.808362 Vib (Bot) 0.295552-111 -111.529366 -256.805855 Vib (Bot) 1 0.595825D+01 0.775119 1.784777 Vib (Bot) 2 0.409970D+01 0.612752 1.410914 Vib (Bot) 3 0.357745D+01 0.553573 1.274649 Vib (Bot) 4 0.281390D+01 0.449308 1.034570 Vib (Bot) 5 0.259295D+01 0.413795 0.952798 Vib (Bot) 6 0.196684D+01 0.293769 0.676429 Vib (Bot) 7 0.179061D+01 0.253002 0.582558 Vib (Bot) 8 0.151805D+01 0.181286 0.417427 Vib (Bot) 9 0.146999D+01 0.167314 0.385254 Vib (Bot) 10 0.127918D+01 0.106930 0.246216 Vib (Bot) 11 0.119321D+01 0.076716 0.176645 Vib (Bot) 12 0.108936D+01 0.037170 0.085587 Vib (Bot) 13 0.982092D+00 -0.007848 -0.018070 Vib (Bot) 14 0.918734D+00 -0.036810 -0.084759 Vib (Bot) 15 0.864708D+00 -0.063131 -0.145364 Vib (Bot) 16 0.711318D+00 -0.147936 -0.340636 Vib (Bot) 17 0.604375D+00 -0.218693 -0.503560 Vib (Bot) 18 0.510747D+00 -0.291795 -0.671882 Vib (Bot) 19 0.422019D+00 -0.374668 -0.862705 Vib (Bot) 20 0.412691D+00 -0.384375 -0.885055 Vib (Bot) 21 0.361782D+00 -0.441553 -1.016713 Vib (Bot) 22 0.325893D+00 -0.486925 -1.121186 Vib (Bot) 23 0.275253D+00 -0.560268 -1.290064 Vib (Bot) 24 0.263107D+00 -0.579867 -1.335193 Vib (Bot) 25 0.241878D+00 -0.616403 -1.419320 Vib (V=0) 0.387671D+07 6.588463 15.170497 Vib (V=0) 1 0.647919D+01 0.811521 1.868596 Vib (V=0) 2 0.463008D+01 0.665588 1.532574 Vib (V=0) 3 0.411222D+01 0.614076 1.413962 Vib (V=0) 4 0.335797D+01 0.526077 1.211338 Vib (V=0) 5 0.314072D+01 0.497029 1.144453 Vib (V=0) 6 0.252940D+01 0.403018 0.927982 Vib (V=0) 7 0.235911D+01 0.372748 0.858285 Vib (V=0) 8 0.209827D+01 0.321862 0.741115 Vib (V=0) 9 0.205270D+01 0.312325 0.719154 Vib (V=0) 10 0.187342D+01 0.272636 0.627767 Vib (V=0) 11 0.179373D+01 0.253758 0.584299 Vib (V=0) 12 0.169862D+01 0.230097 0.529818 Vib (V=0) 13 0.160205D+01 0.204675 0.471282 Vib (V=0) 14 0.154598D+01 0.189204 0.435657 Vib (V=0) 15 0.149886D+01 0.175761 0.404704 Vib (V=0) 16 0.136947D+01 0.136552 0.314422 Vib (V=0) 17 0.128439D+01 0.108697 0.250285 Vib (V=0) 18 0.121475D+01 0.084486 0.194535 Vib (V=0) 19 0.115429D+01 0.062316 0.143489 Vib (V=0) 20 0.114832D+01 0.060062 0.138297 Vib (V=0) 21 0.111716D+01 0.048115 0.110790 Vib (V=0) 22 0.109683D+01 0.040139 0.092424 Vib (V=0) 23 0.107076D+01 0.029691 0.068366 Vib (V=0) 24 0.106500D+01 0.027350 0.062975 Vib (V=0) 25 0.105543D+01 0.023430 0.053951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.154679D+07 6.189431 14.251691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000082 0.000000065 -0.000000127 2 8 -0.000000447 -0.000001158 0.000000883 3 1 -0.000000148 -0.000000338 0.000000432 4 1 -0.000000248 -0.000000413 0.000000659 5 6 0.000000006 -0.000000153 -0.000000268 6 1 -0.000000046 -0.000000034 0.000000250 7 1 0.000000116 0.000000207 -0.000000350 8 1 -0.000000177 -0.000000349 -0.000000285 9 6 -0.000000192 0.000000111 0.000001590 10 7 0.000000156 0.000000018 -0.000001135 11 1 0.000000151 0.000000202 -0.000000394 12 6 -0.000000024 -0.000000944 -0.000001930 13 1 0.000000058 -0.000000350 -0.000001062 14 1 -0.000000181 -0.000000660 -0.000000609 15 1 0.000000025 -0.000000391 -0.000000981 16 8 0.000000333 0.000001244 0.000000676 17 1 0.000000082 0.000000451 0.000000329 18 6 0.000001085 -0.000000059 0.000002487 19 1 -0.000000575 0.000001789 0.000000186 20 1 -0.000000446 0.000000032 0.000002135 21 1 -0.000000421 -0.000001234 -0.000000271 22 8 -0.000000601 -0.000000968 0.000001673 23 8 0.000000234 0.000001239 0.000001548 24 1 0.000000170 0.000000518 -0.000000169 25 7 0.000000531 0.000000991 -0.000001436 26 1 0.000000286 0.000000592 -0.000000767 27 6 0.000000138 -0.000000053 -0.000001364 28 1 -0.000000054 -0.000000223 -0.000000313 29 1 0.000000035 -0.000000181 -0.000000911 30 1 0.000000075 0.000000050 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000757 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.951145D+00 0.241757D+01 0.806414D+01 x -0.163006D+00 -0.414319D+00 -0.138202D+01 y -0.879806D+00 -0.223624D+01 -0.745931D+01 z 0.322563D+00 0.819873D+00 0.273480D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117380D+03 0.173939D+02 0.193533D+02 aniso 0.231642D+02 0.343258D+01 0.381926D+01 xx 0.132216D+03 0.195924D+02 0.217995D+02 yx -0.661478D+00 -0.980210D-01 -0.109063D+00 yy 0.113212D+03 0.167763D+02 0.186662D+02 zx 0.126739D+01 0.187808D+00 0.208965D+00 zy 0.107367D+01 0.159101D+00 0.177024D+00 zz 0.106710D+03 0.158128D+02 0.175942D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -3.56855711 0.01930863 -0.22998016 8 -2.16854444 2.96947023 -0.96669618 1 0.01957100 2.69689665 -1.31100409 1 -2.88326674 3.50979825 -2.54703999 6 -6.30760013 0.79300369 -0.14611999 1 -6.91784187 1.39129639 -2.01916967 1 -7.42535254 -0.84630302 0.42239439 1 -6.61471890 2.32244022 1.19397441 6 3.16833531 0.46997474 -2.48588186 7 -2.47496335 -0.68165419 1.98433904 1 -0.79349578 -1.64814245 1.90533363 6 -2.82419073 0.77668290 4.27559857 1 -1.57689947 -0.00909311 5.71520717 1 -2.34779366 2.77269617 4.00639706 1 -4.76273204 0.64128743 4.97756595 8 -3.02269386 -1.39323372 -2.24637093 1 -1.15665546 -1.58787770 -2.40127205 6 5.97537408 0.40938786 -2.99799351 1 6.95563737 0.09298630 -1.20520570 1 6.44062160 -1.13027734 -4.28131156 1 6.61535920 2.21360944 -3.75671440 8 2.29833245 2.57579534 -1.69201067 8 1.90561392 -1.49220085 -2.77291542 1 2.82673306 -3.58160622 0.76644433 7 2.40252260 -3.24338086 2.60628785 1 2.54671231 -4.90128681 3.54988715 6 4.12884986 -1.35950558 3.66099371 1 3.83828700 0.44027070 2.69141898 1 3.68802846 -1.06308072 5.65569046 1 6.13620125 -1.86279332 3.51481854 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.951145D+00 0.241757D+01 0.806414D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.951145D+00 0.241757D+01 0.806414D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117380D+03 0.173939D+02 0.193533D+02 aniso 0.231642D+02 0.343258D+01 0.381926D+01 xx 0.131735D+03 0.195212D+02 0.217202D+02 yx -0.240413D+01 -0.356255D+00 -0.396387D+00 yy 0.108412D+03 0.160649D+02 0.178747D+02 zx -0.280844D+01 -0.416168D+00 -0.463049D+00 zy -0.272458D+01 -0.403741D+00 -0.449223D+00 zz 0.111992D+03 0.165955D+02 0.184650D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\ROOT\02-Aug-2018\0\\# opt(calcall,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=(cp cm,solvent=p-xylene) integral=(acc2e=14,grid=ultrafine) scf=conver=10\ \Title Card Required\\0,1\C,-1.8273345696,0.3398075334,-0.3554514461\O ,-1.2207238232,1.1763966469,1.083370541\H,-0.0399186768,1.1557807405,1 .0865985504\H,-1.4811707695,2.0979661527,0.9994274517\C,-3.3010558721, 0.6181687539,-0.2100901596\H,-3.4845124719,1.6875442105,-0.3087140908\ H,-3.8284389415,0.096691056,-1.0118526914\H,-3.6773528885,0.2736724901 ,0.7511911713\C,1.8358410804,1.1081295909,0.0712639926\N,-1.4182269203 ,-0.9465106103,-0.2020039651\H,-0.4802391243,-1.1978345769,-0.53677478 25\C,-1.8981248741,-1.767537135,0.8913527239\H,-1.3338968087,-2.700477 2645,0.8781941034\H,-1.75217851,-1.2842380592,1.8632692623\H,-2.956637 1201,-2.0155744023,0.7752484482\O,-1.2734600113,1.0227211913,-1.359231 3405\H,-0.281411569,0.9444587364,-1.3130757469\C,3.3389215122,1.171383 7224,0.2042725098\H,3.7035108792,0.1719760667,0.4600318284\H,3.7925531 289,1.476228627,-0.7374859092\H,3.6259449975,1.8474037117,1.0092958144 \O,1.1816416861,1.176391302,1.1656050042\O,1.3312409772,0.9528237165,- 1.0552228944\H,1.6178900841,-1.2365656518,-1.3592499138\N,1.2102891317 ,-2.0459484225,-0.9019852692\H,1.3031996192,-2.833631273,-1.5310941857 \C,1.8901234138,-2.3104108041,0.3659855166\H,1.7149229045,-1.473737347 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027,0.00000060,0.00000097,-0.00000167,-0.00000023,-0.00000124,-0.00000 155,-0.00000017,-0.00000052,0.00000017,-0.00000053,-0.00000099,0.00000 144,-0.00000029,-0.00000059,0.00000077,-0.00000014,0.00000005,0.000001 36,0.00000005,0.00000022,0.00000031,-0.00000003,0.00000018,0.00000091, -0.00000007,-0.00000005,0.00000048\\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 1 days 9 hours 30 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 36 minutes 31.3 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 2 07:29:34 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 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=4,6=6,7=101,11=2,14=-4,25=1,27=14,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=10,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C -1.827334569553 0.339807533436 -0.355451446088 O -1.220723823222 1.176396646875 1.083370541013 H -0.039918676771 1.155780740548 1.086598550402 H -1.481170769549 2.097966152658 0.999427451693 C -3.301055872142 0.618168753859 -0.210090159556 H -3.484512471856 1.687544210463 -0.308714090848 H -3.828438941486 0.096691056042 -1.011852691402 H -3.677352888496 0.273672490139 0.751191171344 C 1.835841080412 1.108129590935 0.071263992583 N -1.418226920312 -0.946510610305 -0.202003965109 H -0.480239124281 -1.197834576938 -0.536774782469 C -1.898124874148 -1.767537134957 0.891352723880 H -1.333896808676 -2.700477264527 0.878194103435 H -1.752178510046 -1.284238059212 1.863269262302 H -2.956637120118 -2.015574402268 0.775248448196 O -1.273460011277 1.022721191294 -1.359231340484 H -0.281411569006 0.944458736399 -1.313075746858 C 3.338921512202 1.171383722424 0.204272509813 H 3.703510879187 0.171976066741 0.460031828384 H 3.792553128918 1.476228626992 -0.737485909184 H 3.625944997479 1.847403711720 1.009295814446 O 1.181641686080 1.176391302019 1.165605004162 O 1.331240977223 0.952823716453 -1.055222894422 H 1.617890084053 -1.236565651804 -1.359249913792 N 1.210289131748 -2.045948422476 -0.901985269217 H 1.303199619158 -2.833631273029 -1.531094185691 C 1.890123413768 -2.310410804103 0.365985516645 H 1.714922904509 -1.473737347517 1.046602118352 H 1.462500085202 -3.202538395298 0.829072926725 H 2.973854451000 -2.460768306563 0.275445431743 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -1.827335 0.339808 -0.355451 2 8 0 -1.220724 1.176397 1.083371 3 1 0 -0.039919 1.155781 1.086599 4 1 0 -1.481171 2.097966 0.999427 5 6 0 -3.301056 0.618169 -0.210090 6 1 0 -3.484512 1.687544 -0.308714 7 1 0 -3.828439 0.096691 -1.011853 8 1 0 -3.677353 0.273672 0.751191 9 6 0 1.835841 1.108130 0.071264 10 7 0 -1.418227 -0.946511 -0.202004 11 1 0 -0.480239 -1.197835 -0.536775 12 6 0 -1.898125 -1.767537 0.891353 13 1 0 -1.333897 -2.700477 0.878194 14 1 0 -1.752179 -1.284238 1.863269 15 1 0 -2.956637 -2.015574 0.775248 16 8 0 -1.273460 1.022721 -1.359231 17 1 0 -0.281412 0.944459 -1.313076 18 6 0 3.338922 1.171384 0.204273 19 1 0 3.703511 0.171976 0.460032 20 1 0 3.792553 1.476229 -0.737486 21 1 0 3.625945 1.847404 1.009296 22 8 0 1.181642 1.176391 1.165605 23 8 0 1.331241 0.952824 -1.055223 24 1 0 1.617890 -1.236566 -1.359250 25 7 0 1.210289 -2.045948 -0.901985 26 1 0 1.303200 -2.833631 -1.531094 27 6 0 1.890123 -2.310411 0.365986 28 1 0 1.714923 -1.473737 1.046602 29 1 0 1.462500 -3.202538 0.829073 30 1 0 2.973854 -2.460768 0.275445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.771459 0.000000 3 H 2.437248 1.180990 0.000000 4 H 2.246475 0.961337 1.724100 0.000000 5 C 1.506808 2.512457 3.550415 2.639075 0.000000 6 H 2.136543 2.706272 3.754317 2.427562 1.089471 7 H 2.119997 3.515096 4.458481 3.682393 1.092197 8 H 2.156757 2.638234 3.757864 2.865813 1.088273 9 C 3.767129 3.220498 2.133460 3.583829 5.167875 10 N 1.358503 2.489564 2.824864 3.273567 2.448128 11 H 2.052288 2.968192 2.892875 3.771483 3.370697 12 C 2.449578 3.026960 3.469415 3.889428 2.978756 13 H 3.317935 3.883949 4.072903 4.802233 4.008427 14 H 2.750617 2.635414 3.080380 3.501282 3.212007 15 H 2.846336 3.646507 4.319917 4.375897 2.833041 16 O 1.334437 2.447999 2.742519 2.600494 2.365446 17 H 1.916383 2.584387 2.421035 2.849153 3.231299 18 C 5.262605 4.643620 3.492178 4.972335 6.675855 19 H 5.593159 5.064139 3.920934 5.557095 7.050681 20 H 5.746350 5.342131 4.256502 5.587091 7.164754 21 H 5.820106 4.893459 3.731337 5.113268 7.140116 22 O 3.473820 2.403773 1.224286 2.822673 4.722153 23 O 3.292730 3.337078 2.551209 3.666415 4.720637 24 H 3.919456 4.454942 3.801819 5.127050 5.381137 25 N 3.900986 4.498330 3.970964 5.294465 5.284740 26 H 4.610108 5.411648 4.956984 6.202976 5.904163 27 C 4.622080 4.727562 4.032224 5.585755 5.988053 28 H 4.219276 3.955071 3.161556 4.793152 5.578117 29 H 4.977381 5.141929 4.617199 6.065440 6.194282 30 H 5.593985 5.610365 4.777052 6.415096 7.006433 6 7 8 9 10 6 H 0.000000 7 H 1.772993 0.000000 8 H 1.777532 1.778334 0.000000 9 C 5.365283 5.854931 5.617288 0.000000 10 N 3.349503 2.748317 2.738810 3.858132 0.000000 11 H 4.171700 3.621041 3.747763 3.324366 1.027159 12 C 3.986775 3.289932 2.711427 4.783775 1.449074 13 H 5.028780 4.197519 3.788599 5.020345 2.061635 14 H 4.068167 3.805805 2.714793 4.669967 2.119183 15 H 3.894447 2.900937 2.400138 5.763763 2.112966 16 O 2.536598 2.739730 3.285370 3.423648 2.288669 17 H 3.438135 3.659351 4.030331 2.534944 2.470343 18 C 6.862130 7.348808 7.094583 1.510279 5.223121 19 H 7.386176 7.674789 7.387304 2.125021 5.284080 20 H 7.292749 7.749705 7.711148 2.149022 5.771363 21 H 7.233347 7.919462 7.475387 2.151953 5.892103 22 O 4.920151 5.568481 4.959483 1.276800 3.624415 23 O 4.928344 5.230405 5.367531 1.244071 3.448917 24 H 5.973990 5.617896 5.896980 2.755262 3.262109 25 N 6.027611 5.476473 5.657091 3.359574 2.933911 26 H 6.697569 5.932126 6.298418 4.288209 3.568455 27 C 6.732427 6.355669 6.150013 3.431651 3.623261 28 H 6.234157 6.118198 5.676033 2.762597 3.413739 29 H 7.048432 6.501381 6.205497 4.392666 3.801496 30 H 7.698067 7.380307 7.207084 3.751506 4.670258 11 12 13 14 15 11 H 0.000000 12 C 2.091533 0.000000 13 H 2.233563 1.090369 0.000000 14 H 2.717629 1.095217 1.775124 0.000000 15 H 2.919358 1.093367 1.764363 1.780270 0.000000 16 O 2.497299 3.638801 4.344184 3.991960 4.076804 17 H 2.287268 3.850739 4.381204 4.149628 4.503302 18 C 4.555034 6.044501 6.105793 5.890810 7.079320 19 H 4.513731 5.943574 5.813891 5.818435 7.017287 20 H 5.044567 6.749737 6.807039 6.717749 7.748072 21 H 5.340839 6.602807 6.730560 6.281772 7.635952 22 O 3.361085 4.269296 4.630405 3.892137 5.240837 23 O 2.859297 4.649551 4.918096 4.798908 5.527016 24 H 2.253910 4.208266 3.982743 4.663075 5.107762 25 N 1.926282 3.599418 3.173378 4.123475 4.491916 26 H 2.616325 4.153707 3.574448 4.822619 4.912702 27 C 2.769733 3.862842 3.287676 4.069552 4.872937 28 H 2.720651 3.628296 3.290677 3.567022 4.710700 29 H 3.107831 3.654710 2.841534 3.883761 4.576085 30 H 3.766360 4.959445 4.356316 5.122577 5.968143 16 17 18 19 20 16 O 0.000000 17 H 0.996201 0.000000 18 C 4.872444 3.932004 0.000000 19 H 5.366910 4.429475 1.094145 0.000000 20 H 5.124132 4.148647 1.088862 1.772865 0.000000 21 H 5.504016 4.634237 1.089701 1.764870 1.793537 22 O 3.525044 2.887590 2.361788 2.804730 3.244767 23 O 2.623314 1.633158 2.380100 2.921196 2.536329 24 H 3.669371 2.892464 3.347353 3.105413 3.531997 25 N 3.974269 3.367002 4.013242 3.604225 4.370455 26 H 4.641138 4.102742 4.816202 4.331253 5.039999 27 C 4.908605 4.257815 3.774660 3.075624 4.378987 28 H 4.577201 3.924424 3.216140 2.647059 4.025148 29 H 5.488804 4.982732 4.800263 4.067637 5.456566 30 H 5.731191 4.971491 3.651146 2.738214 4.146835 21 22 23 24 25 21 H 0.000000 22 O 2.539549 0.000000 23 O 3.213748 2.237060 0.000000 24 H 4.376432 3.519597 2.228907 0.000000 25 N 4.964532 3.828737 3.005120 1.015052 0.000000 26 H 5.810406 4.833968 3.816344 1.636820 1.012351 27 C 4.551302 3.646797 3.602899 2.050291 1.462828 28 H 3.831889 2.705870 3.233122 2.419461 2.092624 29 H 5.496807 4.400814 4.564519 2.945836 2.097111 30 H 4.418609 4.151306 4.015155 2.451436 2.160690 26 27 28 29 30 26 H 0.000000 27 C 2.053570 0.000000 28 H 2.943356 1.092683 0.000000 29 H 2.394130 1.092338 1.760622 0.000000 30 H 2.488714 1.097851 1.775900 1.772264 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 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 -1.827396 -0.334922 0.349032 2 8 0 -1.218095 -1.174808 -1.086729 3 1 0 -0.037238 -1.157184 -1.086026 4 1 0 -1.481157 -2.095612 -1.002536 5 6 0 -3.301323 -0.609731 0.199074 6 1 0 -3.487819 -1.678517 0.298386 7 1 0 -3.830063 -0.085937 0.998430 8 1 0 -3.673527 -0.265464 -0.763881 9 6 0 1.835228 -1.113033 -0.064473 10 7 0 -1.414518 0.950168 0.195389 11 1 0 -0.477022 1.199528 0.532993 12 6 0 -1.888672 1.771064 -0.900569 13 1 0 -1.322129 2.702589 -0.886658 14 1 0 -1.740699 1.286205 -1.871402 15 1 0 -2.946935 2.021921 -0.788314 16 8 0 -1.278617 -1.018002 1.355494 17 1 0 -0.286224 -0.942307 1.312566 18 6 0 3.338580 -1.180253 -0.192368 19 1 0 3.706555 -0.182086 -0.448122 20 1 0 3.788283 -1.485089 0.751276 21 1 0 3.626582 -1.857985 -0.995601 22 8 0 1.184524 -1.180982 -1.160915 23 8 0 1.327256 -0.955069 1.060128 24 1 0 1.618434 1.233960 1.362445 25 7 0 1.214418 2.043810 0.902831 26 1 0 1.307218 2.832026 1.531287 27 6 0 1.899160 2.304995 -0.363177 28 1 0 1.724119 1.467933 -1.043356 29 1 0 1.475352 3.197632 -0.828781 30 1 0 2.982960 2.452721 -0.269190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0634737 0.6093777 0.4858042 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 844.3499651616 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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 = 844.3279667740 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.96D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13079232. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2081 347. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 703 614. Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -649.901566489 A.U. after 1 cycles NFock= 1 Conv=0.16D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845793614. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.80D+01 2.10D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.78D+00 5.70D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 1.42D-01 3.52D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 8.36D-04 3.10D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 5.31D-06 2.25D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.63D-08 1.28D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.40D-10 1.02D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 6.46D-13 8.17D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 3.07D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 117.38 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25196 -19.24454 -19.22710 -19.21562 -14.42669 Alpha occ. eigenvalues -- -14.41548 -10.42987 -10.40114 -10.30561 -10.30029 Alpha occ. eigenvalues -- -10.28413 -10.27656 -1.18406 -1.16861 -1.10224 Alpha occ. eigenvalues -- -1.07365 -1.01988 -0.98389 -0.85637 -0.83247 Alpha occ. eigenvalues -- -0.79310 -0.76151 -0.69545 -0.66746 -0.65260 Alpha occ. eigenvalues -- -0.60098 -0.59494 -0.58879 -0.57324 -0.54598 Alpha occ. eigenvalues -- -0.54098 -0.53308 -0.53247 -0.51300 -0.50793 Alpha occ. eigenvalues -- -0.49610 -0.49093 -0.48492 -0.48168 -0.46655 Alpha occ. eigenvalues -- -0.46372 -0.46034 -0.45305 -0.43467 -0.38518 Alpha occ. eigenvalues -- -0.37382 -0.36340 -0.35162 -0.33657 -0.32617 Alpha virt. eigenvalues -- 0.09670 0.11007 0.11924 0.13022 0.14409 Alpha virt. eigenvalues -- 0.15244 0.16481 0.17654 0.18396 0.19451 Alpha virt. eigenvalues -- 0.19933 0.20164 0.21112 0.21368 0.22983 Alpha virt. eigenvalues -- 0.23708 0.23876 0.24839 0.25865 0.27555 Alpha virt. eigenvalues -- 0.29172 0.30083 0.30711 0.32726 0.34922 Alpha virt. eigenvalues -- 0.36411 0.36811 0.38450 0.39303 0.39956 Alpha virt. eigenvalues -- 0.41842 0.42000 0.42188 0.44138 0.44480 Alpha virt. eigenvalues -- 0.46427 0.47541 0.47785 0.48755 0.50671 Alpha virt. eigenvalues -- 0.51205 0.52030 0.54064 0.55527 0.57182 Alpha virt. eigenvalues -- 0.58010 0.58452 0.59392 0.61222 0.62116 Alpha virt. eigenvalues -- 0.63145 0.64702 0.65588 0.66438 0.66633 Alpha virt. eigenvalues -- 0.67697 0.68347 0.68804 0.69874 0.70199 Alpha virt. eigenvalues -- 0.70361 0.71401 0.73147 0.75418 0.76491 Alpha virt. eigenvalues -- 0.78120 0.80339 0.81652 0.81895 0.83579 Alpha virt. eigenvalues -- 0.84902 0.87132 0.90039 0.91332 0.93099 Alpha virt. eigenvalues -- 0.95115 0.97126 0.97898 0.99942 1.02990 Alpha virt. eigenvalues -- 1.03337 1.05171 1.07996 1.08576 1.10499 Alpha virt. eigenvalues -- 1.12964 1.14479 1.18858 1.19617 1.21466 Alpha virt. eigenvalues -- 1.23832 1.24660 1.26512 1.29139 1.30491 Alpha virt. eigenvalues -- 1.31767 1.35471 1.37101 1.40275 1.42031 Alpha virt. eigenvalues -- 1.44520 1.46136 1.48323 1.49567 1.50588 Alpha virt. eigenvalues -- 1.51429 1.51889 1.53267 1.54011 1.54771 Alpha virt. eigenvalues -- 1.55119 1.56176 1.57726 1.58830 1.59826 Alpha virt. eigenvalues -- 1.60474 1.60803 1.61407 1.62951 1.63685 Alpha virt. eigenvalues -- 1.64357 1.65548 1.66493 1.68748 1.69448 Alpha virt. eigenvalues -- 1.70554 1.71489 1.73142 1.74692 1.76023 Alpha virt. eigenvalues -- 1.76813 1.77801 1.79459 1.81154 1.83496 Alpha virt. eigenvalues -- 1.85295 1.86955 1.89260 1.89765 1.90926 Alpha virt. eigenvalues -- 1.92494 1.93971 1.94785 1.95925 1.96962 Alpha virt. eigenvalues -- 1.98163 2.00733 2.02138 2.06914 2.07144 Alpha virt. eigenvalues -- 2.11048 2.12800 2.13218 2.14286 2.15393 Alpha virt. eigenvalues -- 2.19871 2.22046 2.23291 2.25389 2.27021 Alpha virt. eigenvalues -- 2.29884 2.31918 2.33478 2.36154 2.40254 Alpha virt. eigenvalues -- 2.41710 2.42877 2.46107 2.46770 2.47186 Alpha virt. eigenvalues -- 2.48944 2.49457 2.51608 2.52590 2.53874 Alpha virt. eigenvalues -- 2.54844 2.56956 2.57979 2.58448 2.59478 Alpha virt. eigenvalues -- 2.60398 2.61843 2.63198 2.63470 2.64383 Alpha virt. eigenvalues -- 2.64726 2.65621 2.68027 2.69670 2.70717 Alpha virt. eigenvalues -- 2.71101 2.72619 2.76188 2.77656 2.78618 Alpha virt. eigenvalues -- 2.83510 2.85134 2.86656 2.86962 2.92160 Alpha virt. eigenvalues -- 2.93542 2.94723 2.96034 2.97247 3.00618 Alpha virt. eigenvalues -- 3.01518 3.05227 3.07638 3.10394 3.12732 Alpha virt. eigenvalues -- 3.14910 3.17652 3.21491 3.23270 3.24718 Alpha virt. eigenvalues -- 3.28477 3.29826 3.33206 3.34397 3.37375 Alpha virt. eigenvalues -- 3.40064 3.43697 3.47170 3.51263 3.53636 Alpha virt. eigenvalues -- 3.55843 3.61468 3.70325 3.74117 3.83294 Alpha virt. eigenvalues -- 3.86213 3.86997 3.87490 3.88100 3.89695 Alpha virt. eigenvalues -- 3.91470 3.92448 3.94546 3.96194 3.99727 Alpha virt. eigenvalues -- 4.05896 4.08730 4.11365 4.23710 4.27311 Alpha virt. eigenvalues -- 4.29667 4.83206 4.93171 4.95913 4.99287 Alpha virt. eigenvalues -- 5.00963 5.06385 5.07841 5.12803 5.17288 Alpha virt. eigenvalues -- 5.22559 5.44526 5.49415 5.64878 5.82727 Alpha virt. eigenvalues -- 5.90277 6.10763 23.83035 23.91327 24.02054 Alpha virt. eigenvalues -- 24.03179 24.05746 24.06397 35.70551 35.74500 Alpha virt. eigenvalues -- 50.03501 50.05930 50.11126 50.13865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739337 0.086655 -0.006974 -0.010578 0.336479 -0.022625 2 O 0.086655 8.175220 0.188499 0.298596 -0.041102 -0.000532 3 H -0.006974 0.188499 0.305090 -0.012972 0.002298 -0.000231 4 H -0.010578 0.298596 -0.012972 0.431708 -0.003795 0.001298 5 C 0.336479 -0.041102 0.002298 -0.003795 4.934928 0.391237 6 H -0.022625 -0.000532 -0.000231 0.001298 0.391237 0.523818 7 H -0.037410 0.004781 -0.000225 -0.000128 0.397050 -0.015726 8 H -0.025562 0.001399 0.000175 -0.000204 0.401301 -0.021075 9 C 0.005848 0.003724 -0.023605 0.001278 -0.000023 0.000001 10 N 0.405289 -0.062256 0.003522 0.004390 -0.077217 0.005897 11 H -0.037190 0.004146 -0.000470 -0.000496 0.004144 -0.000136 12 C -0.058898 -0.004181 -0.000886 0.000171 -0.005412 0.000152 13 H 0.006281 -0.000019 -0.000080 0.000026 -0.000304 0.000022 14 H -0.012489 0.015217 -0.000910 -0.000671 -0.002949 0.000140 15 H -0.006272 -0.001228 0.000148 0.000017 0.005324 -0.000080 16 O 0.350089 -0.051264 0.002435 0.005830 -0.057333 0.003181 17 H -0.037362 0.003814 0.002730 0.000451 0.003510 0.000040 18 C 0.000173 -0.000149 0.003163 0.000078 0.000001 0.000000 19 H -0.000021 0.000014 -0.000230 0.000003 -0.000000 -0.000000 20 H -0.000014 0.000026 -0.000201 -0.000009 -0.000000 0.000000 21 H -0.000002 0.000024 -0.000023 -0.000008 -0.000000 0.000000 22 O 0.000617 -0.077840 0.185645 0.004614 0.000106 -0.000007 23 O 0.006394 -0.000769 0.005429 -0.000307 0.000156 0.000008 24 H 0.000408 -0.000043 -0.000136 0.000004 0.000025 -0.000004 25 N -0.001975 -0.000022 -0.000171 0.000008 -0.000079 0.000004 26 H 0.000032 0.000001 0.000009 0.000000 0.000001 -0.000000 27 C 0.000342 -0.000031 -0.000009 0.000014 0.000007 -0.000000 28 H 0.000190 0.000007 0.001077 -0.000055 0.000016 -0.000000 29 H 0.000030 -0.000001 0.000002 0.000000 0.000002 -0.000000 30 H -0.000014 -0.000001 -0.000026 0.000001 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.037410 -0.025562 0.005848 0.405289 -0.037190 -0.058898 2 O 0.004781 0.001399 0.003724 -0.062256 0.004146 -0.004181 3 H -0.000225 0.000175 -0.023605 0.003522 -0.000470 -0.000886 4 H -0.000128 -0.000204 0.001278 0.004390 -0.000496 0.000171 5 C 0.397050 0.401301 -0.000023 -0.077217 0.004144 -0.005412 6 H -0.015726 -0.021075 0.000001 0.005897 -0.000136 0.000152 7 H 0.519961 -0.019387 0.000003 0.002537 -0.000021 -0.000362 8 H -0.019387 0.521005 -0.000011 -0.003852 -0.000348 0.001082 9 C 0.000003 -0.000011 4.562752 -0.001324 0.002185 0.000044 10 N 0.002537 -0.003852 -0.001324 6.660668 0.340144 0.300328 11 H -0.000021 -0.000348 0.002185 0.340144 0.415771 -0.030291 12 C -0.000362 0.001082 0.000044 0.300328 -0.030291 4.794303 13 H -0.000049 0.000390 -0.000007 -0.021713 -0.012570 0.404311 14 H 0.000474 0.000286 0.000002 -0.042766 0.003920 0.408027 15 H -0.000590 -0.002005 -0.000003 -0.037612 0.002739 0.413413 16 O 0.001069 0.003546 0.001289 -0.061623 0.003937 0.002736 17 H -0.000152 -0.000218 -0.009612 -0.000776 0.004893 -0.000489 18 C 0.000000 0.000000 0.330826 -0.000041 -0.000035 0.000000 19 H -0.000000 -0.000000 -0.020766 -0.000005 -0.000034 0.000002 20 H -0.000000 -0.000000 -0.036799 0.000004 -0.000022 0.000000 21 H -0.000000 -0.000000 -0.030657 0.000000 -0.000002 0.000000 22 O 0.000014 0.000013 0.423766 -0.000139 0.000959 -0.000182 23 O 0.000005 0.000018 0.490965 -0.001998 0.003021 -0.000039 24 H -0.000000 -0.000001 -0.003298 0.001996 -0.010257 0.000280 25 N -0.000006 0.000003 -0.000409 -0.036739 0.083433 -0.002027 26 H 0.000001 0.000000 0.000022 0.000948 -0.003066 0.000027 27 C -0.000000 0.000000 -0.000993 0.002080 -0.009884 0.000201 28 H -0.000001 -0.000002 -0.000966 0.003375 -0.006117 -0.000115 29 H 0.000000 -0.000000 0.000012 0.000078 -0.002236 0.000367 30 H -0.000000 0.000000 0.000081 -0.000131 0.002286 -0.000020 13 14 15 16 17 18 1 C 0.006281 -0.012489 -0.006272 0.350089 -0.037362 0.000173 2 O -0.000019 0.015217 -0.001228 -0.051264 0.003814 -0.000149 3 H -0.000080 -0.000910 0.000148 0.002435 0.002730 0.003163 4 H 0.000026 -0.000671 0.000017 0.005830 0.000451 0.000078 5 C -0.000304 -0.002949 0.005324 -0.057333 0.003510 0.000001 6 H 0.000022 0.000140 -0.000080 0.003181 0.000040 0.000000 7 H -0.000049 0.000474 -0.000590 0.001069 -0.000152 0.000000 8 H 0.000390 0.000286 -0.002005 0.003546 -0.000218 0.000000 9 C -0.000007 0.000002 -0.000003 0.001289 -0.009612 0.330826 10 N -0.021713 -0.042766 -0.037612 -0.061623 -0.000776 -0.000041 11 H -0.012570 0.003920 0.002739 0.003937 0.004893 -0.000035 12 C 0.404311 0.408027 0.413413 0.002736 -0.000489 0.000000 13 H 0.535940 -0.022765 -0.025263 -0.000201 0.000060 -0.000000 14 H -0.022765 0.563253 -0.039992 0.000144 0.000010 0.000001 15 H -0.025263 -0.039992 0.561396 -0.000056 -0.000039 -0.000000 16 O -0.000201 0.000144 -0.000056 7.881494 0.318552 -0.000105 17 H 0.000060 0.000010 -0.000039 0.318552 0.347963 0.002019 18 C -0.000000 0.000001 -0.000000 -0.000105 0.002019 4.985391 19 H 0.000002 -0.000001 -0.000000 0.000007 -0.000021 0.389714 20 H -0.000000 -0.000000 0.000000 0.000012 0.000006 0.394033 21 H -0.000000 -0.000001 0.000000 0.000009 -0.000190 0.390150 22 O -0.000016 0.000490 -0.000007 -0.000160 -0.000099 -0.083381 23 O -0.000009 -0.000015 -0.000004 -0.033764 0.074625 -0.083735 24 H -0.000200 -0.000012 0.000017 0.000584 -0.000475 -0.001213 25 N 0.005482 -0.000248 -0.000297 -0.000028 0.000692 0.000142 26 H -0.000133 0.000016 0.000006 -0.000046 -0.000016 0.000026 27 C -0.000390 -0.000196 0.000097 -0.000028 -0.000049 -0.000138 28 H -0.000771 -0.000246 0.000111 -0.000042 0.000041 -0.002513 29 H 0.000400 0.000094 -0.000013 -0.000000 -0.000005 0.000112 30 H 0.000185 -0.000031 -0.000002 -0.000000 0.000009 -0.000292 19 20 21 22 23 24 1 C -0.000021 -0.000014 -0.000002 0.000617 0.006394 0.000408 2 O 0.000014 0.000026 0.000024 -0.077840 -0.000769 -0.000043 3 H -0.000230 -0.000201 -0.000023 0.185645 0.005429 -0.000136 4 H 0.000003 -0.000009 -0.000008 0.004614 -0.000307 0.000004 5 C -0.000000 -0.000000 -0.000000 0.000106 0.000156 0.000025 6 H -0.000000 0.000000 0.000000 -0.000007 0.000008 -0.000004 7 H -0.000000 -0.000000 -0.000000 0.000014 0.000005 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000018 -0.000001 9 C -0.020766 -0.036799 -0.030657 0.423766 0.490965 -0.003298 10 N -0.000005 0.000004 0.000000 -0.000139 -0.001998 0.001996 11 H -0.000034 -0.000022 -0.000002 0.000959 0.003021 -0.010257 12 C 0.000002 0.000000 0.000000 -0.000182 -0.000039 0.000280 13 H 0.000002 -0.000000 -0.000000 -0.000016 -0.000009 -0.000200 14 H -0.000001 -0.000000 -0.000001 0.000490 -0.000015 -0.000012 15 H -0.000000 0.000000 0.000000 -0.000007 -0.000004 0.000017 16 O 0.000007 0.000012 0.000009 -0.000160 -0.033764 0.000584 17 H -0.000021 0.000006 -0.000190 -0.000099 0.074625 -0.000475 18 C 0.389714 0.394033 0.390150 -0.083381 -0.083735 -0.001213 19 H 0.523813 -0.017692 -0.017369 -0.000403 0.000176 -0.000601 20 H -0.017692 0.526985 -0.019018 0.004290 0.008814 0.000297 21 H -0.017369 -0.019018 0.524467 0.007180 0.003546 0.000230 22 O -0.000403 0.004290 0.007180 8.057292 -0.086734 -0.000187 23 O 0.000176 0.008814 0.003546 -0.086734 8.087836 0.024077 24 H -0.000601 0.000297 0.000230 -0.000187 0.024077 0.478290 25 N -0.000599 -0.000008 -0.000001 0.000033 -0.007950 0.351994 26 H -0.000009 -0.000004 -0.000001 -0.000016 -0.000056 -0.026121 27 C 0.002529 -0.000129 0.000048 -0.005215 0.000936 -0.037637 28 H -0.001838 0.000449 -0.000019 0.017561 -0.003236 -0.005147 29 H 0.000037 -0.000008 -0.000002 -0.000075 0.000033 0.008226 30 H 0.001870 -0.000036 -0.000052 -0.000027 -0.000075 -0.008901 25 26 27 28 29 30 1 C -0.001975 0.000032 0.000342 0.000190 0.000030 -0.000014 2 O -0.000022 0.000001 -0.000031 0.000007 -0.000001 -0.000001 3 H -0.000171 0.000009 -0.000009 0.001077 0.000002 -0.000026 4 H 0.000008 0.000000 0.000014 -0.000055 0.000000 0.000001 5 C -0.000079 0.000001 0.000007 0.000016 0.000002 -0.000000 6 H 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 7 H -0.000006 0.000001 -0.000000 -0.000001 0.000000 -0.000000 8 H 0.000003 0.000000 0.000000 -0.000002 -0.000000 0.000000 9 C -0.000409 0.000022 -0.000993 -0.000966 0.000012 0.000081 10 N -0.036739 0.000948 0.002080 0.003375 0.000078 -0.000131 11 H 0.083433 -0.003066 -0.009884 -0.006117 -0.002236 0.002286 12 C -0.002027 0.000027 0.000201 -0.000115 0.000367 -0.000020 13 H 0.005482 -0.000133 -0.000390 -0.000771 0.000400 0.000185 14 H -0.000248 0.000016 -0.000196 -0.000246 0.000094 -0.000031 15 H -0.000297 0.000006 0.000097 0.000111 -0.000013 -0.000002 16 O -0.000028 -0.000046 -0.000028 -0.000042 -0.000000 -0.000000 17 H 0.000692 -0.000016 -0.000049 0.000041 -0.000005 0.000009 18 C 0.000142 0.000026 -0.000138 -0.002513 0.000112 -0.000292 19 H -0.000599 -0.000009 0.002529 -0.001838 0.000037 0.001870 20 H -0.000008 -0.000004 -0.000129 0.000449 -0.000008 -0.000036 21 H -0.000001 -0.000001 0.000048 -0.000019 -0.000002 -0.000052 22 O 0.000033 -0.000016 -0.005215 0.017561 -0.000075 -0.000027 23 O -0.007950 -0.000056 0.000936 -0.003236 0.000033 -0.000075 24 H 0.351994 -0.026121 -0.037637 -0.005147 0.008226 -0.008901 25 N 6.599647 0.368528 0.278448 -0.036522 -0.031598 -0.034013 26 H 0.368528 0.479600 -0.037794 0.007872 -0.007511 -0.004036 27 C 0.278448 -0.037794 4.834295 0.395701 0.407645 0.414261 28 H -0.036522 0.007872 0.395701 0.562175 -0.022397 -0.036864 29 H -0.031598 -0.007511 0.407645 -0.022397 0.550235 -0.031177 30 H -0.034013 -0.004036 0.414261 -0.036864 -0.031177 0.581554 Mulliken charges: 1 1 C 0.319220 2 O -0.542686 3 H 0.346925 4 H 0.280737 5 C -0.288367 6 H 0.134618 7 H 0.148163 8 H 0.143448 9 C 0.305675 10 N -0.383062 11 H 0.241601 12 C -0.222543 13 H 0.131390 14 H 0.131219 15 H 0.130197 16 O -0.370263 17 H 0.290086 18 C -0.324225 19 H 0.141422 20 H 0.139025 21 H 0.141691 22 O -0.448090 23 O -0.487350 24 H 0.227806 25 N -0.535722 26 H 0.221721 27 C -0.244113 28 H 0.128276 29 H 0.127752 30 H 0.115451 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.319220 2 O 0.084976 5 C 0.137861 9 C 0.305675 10 N -0.141461 12 C 0.170262 16 O -0.080176 18 C 0.097912 22 O -0.448090 23 O -0.487350 25 N -0.086195 27 C 0.127365 APT charges: 1 1 C 1.704892 2 O -1.209421 3 H 0.922535 4 H 0.267077 5 C -0.076620 6 H 0.016867 7 H 0.011517 8 H 0.029631 9 C 1.327254 10 N -1.010925 11 H 0.420846 12 C 0.375779 13 H 0.010594 14 H -0.025679 15 H -0.031555 16 O -1.025991 17 H 0.638952 18 C -0.102667 19 H 0.023232 20 H 0.011414 21 H 0.017342 22 O -1.203509 23 O -1.093214 24 H 0.224528 25 N -0.597033 26 H 0.148564 27 C 0.309138 28 H 0.005400 29 H -0.017430 30 H -0.071520 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.704892 2 O -0.019809 5 C -0.018604 9 C 1.327254 10 N -0.590079 12 C 0.329139 16 O -0.387039 18 C -0.050679 22 O -1.203509 23 O -1.093214 25 N -0.223941 27 C 0.225588 Electronic spatial extent (au): = 2591.4129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4059 Y= 2.2363 Z= -0.8240 Tot= 2.4176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0281 YY= -66.0666 ZZ= -81.7315 XY= 4.8682 XZ= 3.7784 YZ= 2.6475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2473 YY= 4.2088 ZZ= -11.4561 XY= 4.8682 XZ= 3.7784 YZ= 2.6475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2400 YYY= -1.8482 ZZZ= 5.7030 XYY= 1.2668 XXY= -4.3937 XXZ= -2.2411 XZZ= 1.4938 YZZ= 10.2153 YYZ= -2.6527 XYZ= 2.3048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1843.6956 YYYY= -876.2244 ZZZZ= -403.0243 XXXY= 5.0786 XXXZ= 3.4007 YYYX= 47.9350 YYYZ= 37.5689 ZZZX= 17.0332 ZZZY= 19.3721 XXYY= -455.2730 XXZZ= -403.4825 YYZZ= -218.6049 XXYZ= 10.1741 YYXZ= 25.7647 ZZXY= 9.4834 N-N= 8.443279667740D+02 E-N=-3.212641921702D+03 KE= 6.476686321597D+02 Exact polarizability: 132.228 0.608 113.212 -1.180 1.071 106.700 Approx polarizability: 110.007 0.949 104.728 -0.435 2.150 112.291 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 --- -795.4443 -6.0391 -0.9588 -0.0008 -0.0006 0.0003 Low frequencies --- 6.3907 34.7414 50.4683 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 320.6415811 91.5770250 73.7960195 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 -- -795.4443 34.7388 50.4218 Red. masses -- 1.6481 3.8182 2.0895 Frc consts -- 0.6144 0.0027 0.0031 IR Inten -- 3253.1722 0.8701 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.15 -0.00 -0.03 -0.01 -0.01 -0.03 0.01 2 8 -0.02 0.06 0.10 0.04 0.13 -0.09 -0.03 -0.06 0.02 3 1 0.94 0.03 0.07 0.04 0.05 -0.01 -0.04 0.01 0.00 4 1 -0.11 0.08 0.10 -0.02 0.13 -0.22 0.01 -0.06 0.06 5 6 -0.01 -0.00 0.00 0.00 -0.02 -0.07 -0.02 0.04 -0.01 6 1 -0.03 0.00 0.00 0.01 -0.03 -0.16 -0.07 0.04 -0.02 7 1 0.04 0.02 0.02 -0.02 -0.09 -0.04 -0.00 0.05 -0.01 8 1 -0.03 -0.00 0.01 0.02 0.05 -0.05 0.01 0.06 -0.01 9 6 0.01 0.00 0.05 0.01 -0.01 0.07 -0.04 0.03 0.01 10 7 -0.01 0.01 0.00 -0.01 -0.01 0.13 0.05 -0.05 0.02 11 1 -0.01 -0.02 -0.03 0.01 -0.05 0.08 0.06 -0.10 0.01 12 6 0.01 -0.00 -0.00 -0.03 0.10 0.22 0.11 -0.03 0.01 13 1 -0.00 0.01 -0.01 -0.04 0.10 0.31 0.14 -0.05 0.02 14 1 0.00 0.01 -0.01 -0.04 0.21 0.16 0.11 -0.03 0.01 15 1 0.00 0.00 -0.02 -0.03 0.08 0.26 0.12 0.01 -0.02 16 8 -0.02 -0.01 0.02 -0.02 -0.13 -0.07 -0.05 -0.06 0.01 17 1 -0.08 -0.01 0.03 -0.02 -0.08 -0.01 -0.05 -0.08 0.03 18 6 -0.01 -0.00 -0.02 0.01 -0.03 0.11 -0.03 0.11 0.03 19 1 -0.01 -0.00 -0.02 0.02 -0.05 0.03 -0.04 0.24 0.53 20 1 -0.03 0.00 -0.01 -0.01 0.05 0.15 -0.07 -0.30 -0.08 21 1 -0.01 -0.00 -0.02 0.03 -0.10 0.18 0.02 0.49 -0.26 22 8 -0.04 -0.00 -0.02 0.04 -0.03 0.05 -0.03 0.09 0.00 23 8 0.01 -0.01 -0.02 -0.02 0.03 0.05 -0.05 -0.08 0.02 24 1 0.03 0.04 0.03 0.09 0.09 -0.09 0.12 -0.00 -0.08 25 7 0.01 0.00 0.00 0.04 0.05 -0.13 0.07 -0.01 -0.06 26 1 -0.02 0.02 -0.01 0.09 0.10 -0.21 0.04 -0.03 -0.04 27 6 0.00 0.00 0.00 -0.06 -0.06 -0.21 0.03 0.06 -0.07 28 1 -0.01 0.01 -0.01 -0.09 -0.13 -0.11 0.08 0.07 -0.08 29 1 -0.00 -0.00 0.00 -0.13 -0.11 -0.26 -0.04 0.04 -0.04 30 1 0.00 0.00 -0.01 -0.06 -0.02 -0.31 0.02 0.13 -0.08 4 5 6 A A A Frequencies -- 57.7383 73.2612 79.4312 Red. masses -- 1.5202 3.3144 4.5704 Frc consts -- 0.0030 0.0105 0.0170 IR Inten -- 0.2192 0.4234 1.4345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 -0.03 -0.01 0.00 -0.01 -0.07 -0.01 2 8 -0.03 -0.05 0.00 0.01 0.00 0.01 -0.07 -0.04 -0.05 3 1 -0.03 -0.03 -0.00 0.00 0.12 0.00 -0.06 -0.10 -0.02 4 1 -0.02 -0.05 0.03 0.10 -0.02 0.04 -0.11 -0.03 -0.08 5 6 -0.01 0.04 -0.01 -0.02 -0.06 0.01 -0.02 -0.03 0.02 6 1 -0.06 0.04 -0.03 0.02 -0.06 0.02 -0.05 -0.03 0.00 7 1 0.00 0.05 -0.01 -0.03 -0.07 0.00 0.01 -0.03 0.04 8 1 0.01 0.06 -0.01 -0.03 -0.08 0.01 -0.04 -0.00 0.03 9 6 -0.03 0.03 0.00 -0.00 0.03 0.03 -0.05 0.02 -0.02 10 7 0.05 -0.04 0.01 -0.06 -0.00 -0.01 0.02 -0.07 0.01 11 1 0.05 -0.07 0.04 -0.02 -0.01 -0.11 0.04 -0.10 -0.04 12 6 0.12 -0.02 0.00 -0.14 -0.02 0.01 -0.01 -0.03 0.06 13 1 0.15 -0.04 0.03 -0.14 -0.03 -0.06 0.04 -0.06 0.05 14 1 0.13 -0.02 0.00 -0.22 -0.05 0.01 -0.11 -0.01 0.04 15 1 0.12 0.02 -0.03 -0.13 -0.02 0.09 0.01 0.03 0.14 16 8 -0.03 -0.05 0.00 -0.01 -0.00 0.01 -0.00 -0.11 -0.05 17 1 -0.03 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 6 -0.03 0.08 -0.02 -0.01 -0.05 0.03 -0.05 -0.04 -0.01 19 1 -0.10 -0.03 -0.56 0.03 -0.15 -0.31 0.01 -0.03 0.13 20 1 0.04 0.57 0.10 0.01 0.21 0.10 -0.08 -0.17 -0.03 21 1 -0.03 -0.30 0.30 -0.06 -0.31 0.22 -0.07 0.04 -0.08 22 8 -0.03 0.01 0.00 0.01 0.23 0.01 -0.06 -0.18 0.01 23 8 -0.03 -0.00 0.00 -0.01 -0.11 0.05 -0.03 0.25 -0.04 24 1 0.06 0.02 0.00 -0.02 -0.04 -0.09 -0.07 0.16 0.05 25 7 0.04 0.02 0.02 0.02 -0.04 -0.13 0.02 0.16 -0.03 26 1 0.06 0.01 0.02 -0.10 -0.06 -0.08 -0.08 0.17 -0.03 27 6 -0.02 0.03 -0.01 0.23 0.04 -0.01 0.27 0.13 0.10 28 1 -0.06 0.04 -0.02 0.36 0.07 -0.07 0.36 0.14 0.06 29 1 -0.02 0.04 0.03 0.29 0.05 -0.03 0.39 0.15 0.01 30 1 -0.01 0.00 -0.06 0.21 0.06 0.19 0.26 0.09 0.30 7 8 9 A A A Frequencies -- 104.2560 114.2748 134.1521 Red. masses -- 2.9784 2.9722 2.4898 Frc consts -- 0.0191 0.0229 0.0264 IR Inten -- 1.6819 7.4794 8.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 0.01 2 8 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.05 0.15 -0.08 3 1 0.02 -0.10 0.02 0.02 -0.09 0.02 -0.07 0.03 0.01 4 1 -0.06 0.01 -0.01 -0.04 -0.00 -0.00 -0.15 0.17 -0.24 5 6 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.01 -0.07 0.09 6 1 -0.01 0.03 0.02 -0.01 0.05 0.04 0.06 -0.09 0.01 7 1 -0.02 0.06 -0.05 0.01 0.10 -0.05 0.03 -0.18 0.19 8 1 0.00 -0.02 -0.04 0.03 0.00 -0.03 -0.12 -0.00 0.16 9 6 0.01 0.01 0.01 0.01 -0.11 0.02 -0.01 -0.02 0.04 10 7 -0.02 0.02 -0.03 0.03 0.01 -0.04 -0.08 0.04 0.05 11 1 -0.01 0.03 -0.06 0.04 0.02 -0.07 -0.05 0.01 0.01 12 6 -0.13 0.05 0.04 -0.07 0.05 0.03 0.08 -0.07 -0.11 13 1 -0.08 0.02 -0.04 -0.03 0.03 -0.02 -0.15 0.07 0.07 14 1 -0.29 0.05 0.02 -0.21 0.06 0.01 0.48 -0.04 -0.06 15 1 -0.10 0.10 0.19 -0.05 0.09 0.16 -0.02 -0.32 -0.43 16 8 -0.02 0.03 -0.00 0.01 0.03 -0.01 0.05 -0.01 -0.05 17 1 -0.02 -0.00 -0.01 0.01 -0.02 -0.01 0.06 0.02 -0.05 18 6 0.02 0.28 -0.00 0.02 -0.03 0.00 -0.01 0.05 -0.02 19 1 -0.16 0.34 -0.01 -0.05 -0.02 -0.07 -0.07 0.07 -0.05 20 1 0.08 0.36 -0.01 0.05 0.06 0.02 0.05 0.09 -0.04 21 1 0.14 0.32 -0.00 0.05 -0.06 0.04 -0.01 0.06 -0.03 22 8 0.01 -0.15 0.02 0.01 -0.14 0.03 -0.05 -0.05 0.07 23 8 -0.00 -0.03 0.01 0.02 -0.14 0.03 0.03 -0.03 0.06 24 1 -0.03 -0.18 -0.04 0.12 -0.05 -0.17 0.02 -0.09 -0.08 25 7 0.06 -0.12 -0.01 0.01 -0.03 -0.04 0.02 -0.06 -0.03 26 1 0.12 -0.16 0.03 -0.11 -0.13 0.10 0.01 -0.10 0.03 27 6 0.10 -0.12 0.01 -0.06 0.30 -0.00 0.03 0.04 -0.00 28 1 -0.02 -0.03 -0.06 0.16 0.33 -0.10 0.06 0.08 -0.06 29 1 0.25 -0.01 0.09 -0.28 0.24 0.10 0.02 0.06 0.05 30 1 0.13 -0.30 0.03 -0.09 0.56 0.02 0.03 0.06 0.02 10 11 12 A A A Frequencies -- 138.3846 158.1336 168.9517 Red. masses -- 3.5344 1.3162 2.3832 Frc consts -- 0.0399 0.0194 0.0401 IR Inten -- 1.2701 2.4319 23.5587 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.09 -0.01 0.01 0.04 0.00 -0.02 -0.02 2 8 -0.10 -0.02 -0.09 0.03 0.07 -0.01 -0.01 -0.00 -0.01 3 1 -0.10 0.01 0.05 0.04 0.03 -0.02 -0.01 0.03 -0.01 4 1 -0.11 -0.01 -0.08 -0.01 0.07 -0.09 0.02 -0.01 -0.00 5 6 0.02 0.06 0.06 -0.00 -0.01 0.02 0.00 -0.04 -0.00 6 1 -0.04 0.07 0.01 0.01 -0.03 -0.20 0.02 -0.04 0.01 7 1 0.15 0.04 0.16 0.02 -0.19 0.15 0.00 -0.04 -0.00 8 1 -0.07 0.16 0.13 -0.05 0.20 0.11 -0.01 -0.05 -0.00 9 6 -0.00 0.02 0.09 0.00 -0.01 -0.02 -0.02 0.05 0.01 10 7 0.09 -0.04 -0.12 -0.03 0.02 0.05 -0.01 -0.01 -0.03 11 1 0.08 -0.01 -0.10 -0.03 0.02 0.05 -0.03 0.00 -0.01 12 6 -0.04 0.02 -0.01 0.03 -0.06 -0.04 -0.07 -0.03 -0.03 13 1 0.21 -0.13 -0.25 0.39 -0.27 -0.38 -0.03 -0.06 -0.13 14 1 -0.45 -0.07 -0.03 -0.34 -0.35 0.05 -0.18 -0.09 -0.02 15 1 0.06 0.30 0.29 0.15 0.37 0.12 -0.05 0.01 0.06 16 8 0.09 -0.05 -0.12 -0.01 -0.01 0.02 0.01 -0.00 -0.01 17 1 0.09 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.05 0.01 18 6 -0.02 -0.00 -0.07 0.01 0.01 0.03 -0.03 -0.06 0.05 19 1 -0.02 0.00 -0.06 0.00 0.01 0.03 0.05 -0.09 0.06 20 1 0.08 -0.06 -0.14 -0.02 0.03 0.04 -0.08 -0.10 0.06 21 1 -0.12 0.04 -0.14 0.04 0.00 0.04 -0.06 -0.08 0.06 22 8 -0.10 0.08 0.15 0.03 -0.02 -0.03 -0.01 0.05 0.01 23 8 0.11 -0.01 0.15 -0.02 -0.01 -0.03 -0.02 0.14 0.00 24 1 0.00 0.08 0.11 -0.04 -0.01 -0.02 0.16 -0.27 -0.19 25 7 -0.04 0.01 0.03 -0.03 -0.00 -0.02 0.20 -0.11 0.07 26 1 -0.10 0.08 -0.04 -0.03 -0.01 -0.00 0.45 -0.25 0.21 27 6 -0.05 -0.07 0.01 -0.00 0.01 -0.00 -0.05 0.06 -0.03 28 1 -0.05 -0.11 0.07 -0.02 0.03 -0.02 -0.29 0.21 -0.15 29 1 -0.06 -0.10 -0.04 0.02 0.03 0.01 -0.05 0.20 0.24 30 1 -0.05 -0.05 -0.01 -0.00 -0.02 0.02 -0.01 -0.09 -0.25 13 14 15 A A A Frequencies -- 184.1112 202.8113 215.6861 Red. masses -- 3.8188 1.6589 1.8598 Frc consts -- 0.0763 0.0402 0.0510 IR Inten -- 1.6186 14.5094 21.2142 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.04 -0.00 -0.01 -0.05 0.01 0.03 2 8 -0.00 0.02 -0.04 -0.00 0.02 -0.02 0.00 0.03 -0.01 3 1 0.01 -0.02 -0.06 0.03 0.01 -0.05 -0.02 0.01 0.03 4 1 -0.04 0.02 -0.08 -0.01 0.02 -0.03 -0.02 0.03 -0.05 5 6 0.04 -0.05 0.06 0.02 0.02 0.08 -0.04 -0.00 -0.09 6 1 0.09 -0.06 0.09 0.02 0.02 0.11 -0.05 0.02 0.10 7 1 0.06 -0.06 0.08 0.09 0.03 0.12 -0.16 0.17 -0.29 8 1 -0.04 -0.09 0.08 -0.05 0.01 0.11 0.11 -0.21 -0.22 9 6 -0.05 -0.07 -0.01 -0.04 0.02 -0.02 0.03 0.00 0.01 10 7 -0.00 0.01 -0.05 0.04 -0.00 -0.03 -0.06 0.01 0.05 11 1 -0.05 0.07 -0.00 0.07 -0.02 -0.08 -0.04 -0.01 0.04 12 6 -0.10 -0.03 -0.04 -0.03 -0.01 -0.01 -0.03 -0.07 -0.03 13 1 -0.17 0.01 -0.08 -0.07 0.02 -0.02 0.03 -0.11 -0.16 14 1 -0.10 -0.04 -0.04 -0.04 0.01 -0.02 -0.10 -0.21 0.03 15 1 -0.11 -0.12 -0.00 -0.03 -0.06 0.03 -0.01 0.01 -0.02 16 8 0.06 0.02 -0.02 0.05 -0.00 -0.02 -0.07 -0.01 0.02 17 1 0.08 -0.05 -0.07 0.05 0.01 -0.04 -0.07 0.01 0.05 18 6 -0.04 0.03 0.07 -0.03 0.03 0.09 0.03 0.01 -0.10 19 1 -0.10 0.05 0.08 -0.01 0.01 0.06 0.01 0.01 -0.11 20 1 -0.08 0.07 0.10 -0.11 0.09 0.15 0.11 -0.01 -0.14 21 1 0.05 0.04 0.09 0.04 -0.02 0.15 -0.04 0.02 -0.13 22 8 -0.00 -0.01 -0.05 0.01 -0.00 -0.05 -0.01 -0.01 0.03 23 8 -0.10 -0.19 -0.02 -0.08 0.04 -0.05 0.07 0.01 0.03 24 1 0.12 0.30 0.19 0.16 0.03 0.10 0.20 0.10 0.11 25 7 0.15 0.28 0.13 0.02 -0.08 0.02 0.11 0.03 0.06 26 1 0.35 0.36 -0.00 -0.18 -0.01 -0.05 0.07 0.10 -0.01 27 6 0.01 -0.00 -0.01 -0.00 -0.04 0.01 0.02 -0.02 0.00 28 1 -0.27 -0.05 0.12 0.39 -0.24 0.16 0.26 -0.21 0.18 29 1 0.11 0.03 -0.05 -0.37 -0.32 -0.19 -0.27 -0.25 -0.18 30 1 0.05 -0.21 -0.20 -0.07 0.45 0.05 -0.03 0.34 -0.05 16 17 18 A A A Frequencies -- 227.9752 271.4882 312.4304 Red. masses -- 1.3522 2.7891 2.3413 Frc consts -- 0.0414 0.1211 0.1347 IR Inten -- 8.1988 13.8209 4.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.02 -0.07 -0.00 0.00 -0.10 -0.02 -0.04 2 8 0.00 0.06 -0.02 0.02 -0.02 -0.01 -0.03 -0.05 -0.02 3 1 0.03 0.02 -0.02 0.05 0.00 0.01 0.01 -0.02 -0.00 4 1 -0.05 0.07 -0.10 0.04 -0.03 0.00 0.00 -0.06 0.02 5 6 0.01 0.06 0.03 -0.12 0.20 0.11 -0.11 -0.10 0.13 6 1 -0.08 0.12 0.53 -0.28 0.22 -0.10 -0.06 -0.07 0.49 7 1 -0.02 0.50 -0.27 0.09 0.12 0.30 -0.05 0.14 0.02 8 1 0.13 -0.36 -0.17 -0.22 0.47 0.24 -0.21 -0.39 0.06 9 6 -0.00 0.00 -0.00 0.09 0.00 -0.01 0.05 -0.00 -0.01 10 7 0.03 -0.00 0.03 -0.02 -0.02 -0.02 -0.10 -0.01 -0.03 11 1 0.05 0.01 -0.02 0.01 -0.03 -0.07 -0.11 -0.08 0.04 12 6 -0.01 -0.07 -0.00 -0.09 -0.08 -0.03 0.09 0.14 -0.00 13 1 -0.00 -0.07 -0.10 -0.27 0.03 0.03 0.34 -0.01 0.05 14 1 -0.06 -0.15 0.03 0.07 -0.04 -0.03 -0.01 0.16 -0.03 15 1 -0.00 -0.06 0.03 -0.14 -0.28 -0.10 0.15 0.41 -0.00 16 8 0.02 -0.05 -0.02 -0.10 -0.10 -0.05 -0.02 0.02 -0.06 17 1 0.02 -0.04 -0.01 -0.11 -0.10 -0.02 -0.02 0.04 -0.09 18 6 -0.00 -0.00 0.03 0.11 -0.01 0.03 0.07 0.00 0.05 19 1 0.00 -0.00 0.04 0.13 -0.02 0.03 0.08 -0.00 0.05 20 1 -0.03 0.00 0.05 0.07 -0.01 0.05 0.01 0.02 0.08 21 1 0.02 -0.01 0.04 0.14 -0.02 0.05 0.12 -0.02 0.08 22 8 0.01 0.01 -0.01 0.09 0.00 -0.02 0.04 0.01 -0.01 23 8 -0.02 -0.00 -0.01 0.07 0.00 -0.03 0.04 -0.01 -0.02 24 1 -0.08 -0.03 -0.03 0.00 0.01 0.00 0.00 -0.01 -0.02 25 7 -0.05 -0.01 -0.02 0.02 0.03 0.02 0.02 0.01 0.01 26 1 -0.06 -0.03 -0.00 0.07 0.02 0.02 0.09 -0.00 0.02 27 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 28 1 -0.13 0.09 -0.07 -0.06 0.01 0.01 0.03 -0.02 0.02 29 1 0.12 0.11 0.08 0.01 0.02 0.01 -0.03 -0.02 -0.03 30 1 0.01 -0.16 0.02 0.00 -0.04 -0.03 0.00 0.04 -0.02 19 20 21 A A A Frequencies -- 359.0858 417.0160 424.1275 Red. masses -- 3.2414 1.7601 1.6627 Frc consts -- 0.2462 0.1803 0.1762 IR Inten -- 2.4121 161.5495 29.5777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.02 -0.04 -0.01 0.02 0.00 -0.01 2 8 0.04 0.09 -0.11 -0.10 0.07 0.07 0.11 -0.01 -0.01 3 1 0.13 -0.00 -0.03 -0.23 0.01 0.04 0.09 0.02 -0.01 4 1 -0.17 0.10 -0.67 -0.20 0.07 -0.14 0.17 -0.02 0.03 5 6 -0.02 -0.07 0.07 0.01 -0.01 -0.05 0.02 0.01 0.05 6 1 0.08 -0.09 0.11 -0.03 -0.01 -0.09 0.02 0.02 0.12 7 1 -0.01 -0.11 0.10 -0.03 -0.02 -0.07 0.10 0.06 0.08 8 1 -0.11 -0.12 0.08 0.07 0.03 -0.06 -0.05 -0.02 0.07 9 6 0.01 0.01 0.02 0.02 -0.01 -0.06 -0.03 -0.00 0.05 10 7 0.15 -0.12 -0.14 0.04 -0.05 -0.05 -0.01 0.01 -0.01 11 1 0.12 -0.12 -0.08 -0.03 0.04 0.04 -0.06 0.09 0.06 12 6 0.01 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.02 -0.01 13 1 -0.05 0.02 0.11 -0.00 -0.01 0.04 0.02 0.01 -0.01 14 1 -0.07 0.14 -0.06 -0.02 0.05 -0.03 0.00 0.02 -0.01 15 1 0.01 -0.09 0.18 0.00 -0.02 0.03 0.00 0.04 -0.02 16 8 -0.16 0.08 0.17 0.01 -0.00 0.04 -0.03 -0.04 -0.02 17 1 -0.18 0.02 0.21 0.01 -0.03 0.02 -0.03 -0.06 0.02 18 6 0.01 -0.01 -0.04 0.05 0.01 0.07 -0.05 -0.00 -0.08 19 1 0.01 -0.01 -0.05 0.07 0.01 0.09 -0.10 0.01 -0.12 20 1 0.07 -0.04 -0.08 -0.09 0.06 0.15 0.12 -0.03 -0.18 21 1 -0.06 0.00 -0.08 0.20 -0.02 0.15 -0.21 0.03 -0.16 22 8 0.03 0.01 -0.00 -0.05 0.01 -0.01 0.05 -0.00 0.02 23 8 -0.01 0.01 0.01 0.07 -0.02 -0.03 -0.09 0.01 0.03 24 1 0.07 0.05 0.05 -0.38 -0.27 -0.27 -0.38 -0.28 -0.27 25 7 0.00 -0.01 -0.00 -0.04 0.05 -0.01 -0.04 0.05 -0.01 26 1 -0.10 0.03 -0.04 0.47 -0.17 0.20 0.48 -0.18 0.21 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 28 1 -0.05 0.03 -0.03 0.13 -0.12 0.11 0.14 -0.11 0.10 29 1 0.03 0.03 0.04 -0.06 -0.11 -0.15 -0.07 -0.12 -0.15 30 1 0.00 -0.05 -0.01 -0.01 0.12 0.05 -0.02 0.12 0.05 22 23 24 A A A Frequencies -- 467.2927 502.9800 563.0005 Red. masses -- 3.0321 2.9824 2.0010 Frc consts -- 0.3901 0.4446 0.3737 IR Inten -- 233.6533 226.7030 47.7579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.00 -0.05 -0.11 0.05 -0.06 0.00 -0.04 2 8 0.01 0.13 0.20 0.08 0.09 0.16 -0.02 0.07 -0.04 3 1 -0.40 0.19 0.08 -0.23 0.04 0.08 0.02 0.27 -0.04 4 1 0.28 0.07 0.39 -0.04 0.07 -0.43 0.57 -0.05 0.54 5 6 0.02 -0.09 0.02 -0.10 0.05 -0.04 -0.11 -0.01 -0.02 6 1 0.26 -0.13 0.09 -0.37 0.09 -0.13 -0.09 -0.02 -0.02 7 1 -0.05 -0.19 0.04 -0.08 0.16 -0.10 -0.11 -0.03 -0.00 8 1 -0.12 -0.22 0.03 0.10 0.20 -0.07 -0.14 -0.03 -0.01 9 6 -0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.06 0.01 10 7 0.11 0.04 -0.09 -0.08 -0.13 -0.10 0.07 -0.08 0.00 11 1 0.16 -0.00 -0.15 -0.10 -0.15 -0.05 0.07 -0.13 0.03 12 6 -0.01 0.04 -0.06 0.00 0.03 -0.02 0.03 -0.11 0.09 13 1 -0.05 0.07 -0.11 0.10 -0.03 0.17 -0.02 -0.07 0.06 14 1 -0.08 0.07 -0.09 0.02 0.19 -0.10 -0.02 -0.08 0.06 15 1 -0.01 -0.01 0.04 0.03 0.13 -0.04 0.02 -0.16 0.16 16 8 -0.11 -0.14 -0.09 0.16 0.00 0.00 0.05 0.12 -0.04 17 1 -0.10 -0.14 0.03 0.19 0.01 -0.20 0.04 0.18 -0.10 18 6 0.02 -0.00 -0.02 -0.02 -0.00 -0.05 -0.01 0.00 -0.00 19 1 -0.00 0.01 -0.04 -0.04 -0.00 -0.09 -0.13 0.05 -0.01 20 1 0.07 0.00 -0.04 0.11 -0.03 -0.12 0.06 0.06 -0.02 21 1 0.01 0.01 -0.04 -0.14 0.01 -0.11 0.05 0.05 -0.02 22 8 0.01 -0.02 0.02 0.05 -0.00 0.02 0.01 -0.01 0.00 23 8 -0.01 0.01 -0.00 -0.08 0.01 0.01 -0.00 0.01 0.00 24 1 0.12 0.10 0.10 0.12 0.08 0.09 -0.06 -0.04 -0.05 25 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.00 26 1 -0.19 0.08 -0.07 -0.13 0.06 -0.06 0.08 -0.03 0.04 27 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.06 0.03 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.01 29 1 0.02 0.04 0.05 0.01 0.03 0.04 0.00 -0.01 -0.02 30 1 0.00 -0.04 -0.02 0.01 -0.01 -0.03 -0.00 0.00 0.01 25 26 27 A A A Frequencies -- 579.4696 610.5960 637.1515 Red. masses -- 2.4831 3.4325 2.5333 Frc consts -- 0.4912 0.7540 0.6059 IR Inten -- 15.4240 50.8205 14.8469 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 -0.06 0.08 -0.01 -0.02 0.01 0.01 2 8 0.07 0.05 -0.07 0.20 -0.06 0.10 0.07 0.02 -0.01 3 1 -0.00 0.24 -0.08 0.09 -0.17 0.06 0.04 0.02 0.01 4 1 0.59 -0.07 0.25 -0.29 0.03 -0.53 0.22 -0.01 0.12 5 6 0.05 0.03 0.02 -0.09 -0.01 0.00 -0.03 -0.00 0.00 6 1 -0.13 0.06 0.00 0.07 -0.04 0.04 -0.03 -0.00 -0.00 7 1 0.11 0.14 -0.01 -0.12 -0.10 0.05 -0.04 0.00 0.00 8 1 0.15 0.10 0.00 -0.22 -0.07 0.03 -0.03 -0.00 0.00 9 6 -0.06 -0.08 -0.05 -0.07 -0.07 -0.05 -0.01 0.29 -0.05 10 7 -0.08 -0.03 -0.06 0.07 0.02 0.03 0.01 -0.02 -0.02 11 1 -0.11 0.02 -0.03 0.09 -0.03 0.01 -0.01 -0.00 0.03 12 6 -0.02 0.07 -0.06 0.02 -0.05 0.05 0.00 -0.01 0.01 13 1 0.07 0.01 0.07 -0.05 -0.00 -0.05 0.00 -0.01 0.02 14 1 0.01 0.15 -0.10 -0.00 -0.12 0.08 -0.00 0.00 -0.00 15 1 -0.00 0.16 -0.11 0.00 -0.12 0.09 0.00 -0.02 0.02 16 8 -0.02 -0.07 0.11 -0.01 0.04 -0.13 0.01 0.01 -0.01 17 1 -0.02 -0.01 0.21 -0.01 0.08 -0.11 0.01 -0.04 -0.04 18 6 -0.10 0.00 0.04 -0.17 -0.00 0.04 -0.04 0.04 0.01 19 1 -0.25 0.07 0.09 -0.31 0.07 0.10 0.60 -0.21 0.02 20 1 -0.20 0.12 0.12 -0.29 0.12 0.13 -0.37 -0.25 0.07 21 1 0.15 0.05 0.09 0.09 0.05 0.09 -0.35 -0.22 0.11 22 8 -0.08 -0.00 -0.04 -0.07 0.03 -0.05 -0.06 -0.11 0.00 23 8 0.14 0.02 0.03 0.16 0.02 0.04 0.04 -0.10 0.03 24 1 0.06 0.04 0.03 -0.02 -0.02 -0.03 -0.02 -0.01 -0.01 25 7 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 26 1 -0.05 0.03 -0.03 0.04 -0.01 0.02 0.05 -0.01 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 29 1 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 30 1 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 662.5656 713.3603 832.2666 Red. masses -- 2.3353 5.7006 1.1126 Frc consts -- 0.6040 1.7092 0.4540 IR Inten -- 699.4986 220.6486 207.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.19 0.03 -0.04 -0.07 0.00 0.03 0.01 2 8 -0.06 -0.01 -0.05 -0.19 0.03 0.05 -0.00 0.00 0.01 3 1 0.58 -0.03 -0.03 -0.31 -0.06 -0.33 0.06 0.01 0.01 4 1 -0.07 0.01 0.14 -0.27 0.05 0.13 -0.02 0.01 0.03 5 6 -0.10 -0.01 0.01 0.03 -0.01 -0.02 0.01 0.01 0.00 6 1 0.06 -0.06 -0.19 -0.04 0.01 0.04 0.03 0.00 0.01 7 1 -0.53 -0.18 -0.16 0.16 0.04 0.03 0.00 0.01 0.00 8 1 0.20 -0.04 -0.12 -0.04 0.01 0.02 -0.02 -0.01 0.01 9 6 0.02 -0.00 0.05 -0.05 0.06 0.04 -0.00 -0.01 0.01 10 7 0.08 0.03 -0.06 -0.02 -0.01 0.01 0.02 -0.03 -0.05 11 1 0.08 0.04 -0.10 -0.04 0.01 0.05 -0.38 0.42 0.72 12 6 -0.00 0.06 -0.06 0.00 -0.02 0.01 -0.00 -0.02 0.02 13 1 -0.05 0.08 -0.05 0.02 -0.03 0.02 -0.00 -0.02 0.01 14 1 -0.03 0.06 -0.06 0.00 0.00 0.00 0.01 -0.01 0.02 15 1 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 16 8 0.09 -0.10 0.02 -0.03 0.02 0.00 -0.01 -0.01 -0.01 17 1 0.06 -0.07 -0.10 -0.02 0.10 0.16 -0.00 -0.06 -0.08 18 6 -0.04 0.00 0.01 -0.23 0.01 0.02 0.00 -0.00 0.00 19 1 -0.07 0.01 0.01 -0.20 -0.02 -0.07 -0.01 0.00 0.00 20 1 -0.03 0.01 0.01 -0.07 -0.05 -0.08 0.01 0.00 0.00 21 1 -0.06 0.01 -0.00 -0.47 0.01 -0.07 0.02 0.00 -0.00 22 8 0.04 0.00 -0.04 0.34 -0.04 -0.23 -0.00 0.00 -0.00 23 8 0.01 0.01 0.01 0.14 -0.00 0.19 0.00 0.01 -0.00 24 1 -0.06 -0.04 -0.04 0.03 0.01 0.00 0.23 0.12 0.04 25 7 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.03 0.00 26 1 0.09 -0.04 0.04 0.00 0.01 -0.01 0.14 0.05 -0.11 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 28 1 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.09 0.03 -0.08 29 1 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.05 0.04 0.01 30 1 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 0.02 0.11 31 32 33 A A A Frequencies -- 858.8104 908.4006 926.4199 Red. masses -- 2.9050 1.2140 1.1781 Frc consts -- 1.2624 0.5902 0.5957 IR Inten -- 137.8366 58.9255 374.3585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.09 0.00 -0.02 0.01 0.01 0.02 0.02 2 8 -0.03 0.01 0.03 0.01 -0.00 0.00 0.06 0.03 -0.03 3 1 0.27 0.01 0.04 -0.01 -0.03 -0.01 -0.04 -0.27 0.05 4 1 0.00 0.01 0.02 -0.03 0.01 -0.01 -0.50 0.25 0.53 5 6 0.23 0.07 0.06 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 6 1 0.46 0.03 -0.05 -0.08 -0.00 -0.04 -0.15 0.00 0.02 7 1 -0.02 -0.04 -0.03 -0.02 0.01 -0.02 0.05 0.03 0.01 8 1 0.46 0.02 -0.03 0.07 0.03 -0.00 -0.03 0.04 0.02 9 6 0.02 0.00 0.02 -0.04 0.00 0.01 -0.01 -0.00 -0.01 10 7 -0.11 -0.12 -0.07 0.01 0.01 0.01 -0.01 -0.03 -0.04 11 1 -0.05 -0.25 -0.19 0.09 -0.07 -0.15 -0.07 0.07 0.06 12 6 0.01 -0.09 0.06 -0.00 0.01 -0.01 0.00 -0.02 0.01 13 1 0.17 -0.19 0.33 -0.01 0.02 -0.02 0.04 -0.05 0.09 14 1 0.07 0.07 -0.01 -0.01 0.01 -0.01 0.01 0.04 -0.02 15 1 0.04 0.09 -0.00 0.00 0.00 0.01 0.01 0.03 0.01 16 8 -0.06 0.05 -0.13 0.01 -0.02 -0.03 0.00 -0.02 -0.00 17 1 -0.09 0.16 -0.09 -0.04 0.58 0.40 -0.01 0.27 0.22 18 6 -0.01 0.00 0.00 0.06 0.00 -0.01 0.01 -0.00 -0.01 19 1 -0.01 0.00 0.01 0.09 -0.01 -0.00 0.01 0.00 0.01 20 1 -0.03 0.00 0.01 0.06 -0.01 -0.01 -0.02 0.01 0.01 21 1 -0.01 -0.00 0.01 0.07 -0.01 0.00 0.05 -0.00 0.01 22 8 -0.01 -0.00 -0.00 -0.02 -0.00 -0.04 -0.01 0.01 0.00 23 8 0.01 -0.01 -0.01 -0.02 -0.01 0.03 -0.01 -0.00 0.00 24 1 -0.02 -0.01 -0.01 0.37 0.15 -0.04 -0.19 -0.09 0.00 25 7 0.00 0.00 0.00 -0.07 -0.02 0.02 0.04 0.01 -0.01 26 1 0.03 -0.01 0.02 0.42 0.02 -0.08 -0.25 -0.02 0.06 27 6 -0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 28 1 -0.01 0.00 0.00 0.12 0.01 -0.06 -0.07 -0.02 0.06 29 1 -0.01 -0.01 -0.00 0.10 0.04 -0.03 -0.05 -0.03 0.00 30 1 0.00 0.00 -0.02 -0.03 -0.02 0.20 0.02 -0.00 -0.12 34 35 36 A A A Frequencies -- 932.9969 959.6379 1007.7214 Red. masses -- 1.3539 2.4968 1.0656 Frc consts -- 0.6944 1.3547 0.6376 IR Inten -- 21.7492 30.3350 4.9563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 0.03 -0.00 0.00 -0.00 -0.00 2 8 0.02 0.02 -0.02 0.04 0.01 -0.01 -0.00 -0.00 0.00 3 1 -0.07 -0.15 0.07 0.03 -0.07 -0.21 -0.01 -0.00 0.01 4 1 -0.29 0.14 0.34 -0.14 0.08 0.18 0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.02 0.00 0.02 -0.02 -0.00 0.00 0.00 6 1 -0.02 0.01 0.05 0.10 0.01 0.05 0.00 -0.00 -0.00 7 1 0.09 0.01 0.03 0.01 -0.04 0.02 -0.01 -0.00 -0.00 8 1 -0.09 0.00 0.02 -0.10 -0.04 0.00 -0.01 -0.00 -0.00 9 6 0.05 -0.00 -0.02 -0.15 -0.02 0.02 0.00 0.01 -0.00 10 7 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 11 1 0.11 -0.20 -0.22 0.04 -0.13 -0.12 0.01 0.01 -0.04 12 6 -0.00 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 13 1 0.02 -0.02 0.05 0.04 -0.04 0.07 0.01 -0.01 0.01 14 1 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 15 1 0.01 0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 16 8 -0.00 0.01 0.04 0.01 0.02 0.03 0.00 -0.00 -0.00 17 1 0.04 -0.38 -0.24 0.06 -0.62 -0.38 -0.00 0.05 0.04 18 6 -0.08 -0.00 0.01 0.17 -0.00 -0.02 -0.00 -0.01 -0.01 19 1 -0.11 0.01 0.00 0.22 -0.02 0.00 -0.03 0.01 0.01 20 1 -0.09 0.01 0.01 0.19 -0.01 -0.03 -0.01 0.02 0.01 21 1 -0.10 0.01 -0.01 0.27 -0.01 0.01 0.04 0.00 -0.00 22 8 0.02 0.01 0.07 -0.07 -0.00 -0.15 0.00 -0.00 0.00 23 8 0.02 0.00 -0.06 -0.02 0.04 0.17 -0.00 -0.00 0.00 24 1 0.34 0.15 -0.01 0.04 0.03 0.02 -0.38 -0.01 0.30 25 7 -0.06 -0.02 0.02 -0.01 -0.00 0.00 0.01 0.01 -0.01 26 1 0.40 0.05 -0.10 0.12 0.01 -0.03 0.24 0.21 -0.30 27 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.07 0.01 28 1 0.12 0.03 -0.08 0.03 0.02 -0.04 0.12 0.22 -0.37 29 1 0.08 0.04 -0.01 0.00 0.01 0.03 -0.24 0.06 0.47 30 1 -0.03 -0.00 0.19 -0.01 0.01 0.03 -0.03 0.27 -0.02 37 38 39 A A A Frequencies -- 1023.9702 1043.8829 1077.2470 Red. masses -- 1.4760 1.5081 1.9295 Frc consts -- 0.9118 0.9682 1.3192 IR Inten -- 22.1947 13.5989 15.4501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 2 8 0.01 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 4 1 -0.04 0.02 0.06 -0.02 0.02 0.03 -0.01 0.00 0.00 5 6 0.04 -0.12 0.09 0.00 -0.01 0.01 -0.00 0.01 0.01 6 1 -0.55 -0.03 -0.18 -0.05 -0.00 -0.01 0.02 -0.00 -0.01 7 1 0.02 0.22 -0.14 0.00 0.02 -0.01 -0.04 -0.01 -0.01 8 1 0.57 0.26 0.01 0.04 0.02 0.00 0.02 -0.01 -0.01 9 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.22 -0.02 10 7 0.04 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.04 -0.04 0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.01 12 6 0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.13 0.12 -0.17 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.07 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.01 -0.11 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 16 8 -0.05 0.05 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 -0.04 -0.19 -0.16 -0.01 -0.00 0.00 0.00 -0.01 0.00 18 6 0.00 -0.00 -0.01 0.02 0.02 0.17 0.01 -0.17 0.02 19 1 0.00 0.00 0.02 -0.09 -0.05 -0.25 -0.66 0.11 0.06 20 1 -0.03 0.01 0.01 0.65 -0.13 -0.19 0.31 0.31 0.03 21 1 0.05 -0.00 0.01 -0.61 0.11 -0.14 0.40 0.24 -0.17 22 8 0.00 0.00 -0.00 -0.07 -0.00 -0.04 -0.01 -0.04 -0.00 23 8 0.00 0.01 0.01 0.04 -0.00 -0.04 -0.01 -0.04 0.01 24 1 -0.01 -0.00 0.00 -0.03 -0.00 0.01 0.01 -0.00 0.02 25 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.03 26 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.06 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.03 28 1 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 29 1 -0.00 0.00 0.01 -0.02 0.00 0.03 0.01 -0.01 -0.07 30 1 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.02 -0.00 -0.06 40 41 42 A A A Frequencies -- 1085.3378 1088.1428 1137.6749 Red. masses -- 3.7524 1.6736 1.6267 Frc consts -- 2.6043 1.1675 1.2405 IR Inten -- 16.3394 91.9293 159.1109 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.02 -0.12 0.03 0.10 -0.05 -0.07 -0.04 2 8 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.03 0.01 -0.01 3 1 -0.04 0.00 -0.00 0.21 0.02 0.00 -0.11 -0.06 0.03 4 1 0.00 -0.00 -0.01 0.04 -0.02 -0.04 -0.12 0.07 0.15 5 6 -0.02 0.00 0.03 0.07 -0.06 -0.13 0.02 0.09 0.03 6 1 -0.01 -0.01 -0.06 -0.16 0.03 0.25 0.38 0.02 -0.04 7 1 -0.13 -0.02 -0.04 0.67 0.17 0.14 -0.21 -0.15 0.02 8 1 0.08 -0.01 -0.02 -0.33 0.12 0.11 0.08 -0.14 -0.07 9 6 -0.00 -0.05 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 10 7 -0.00 0.01 -0.00 0.02 -0.02 0.01 -0.02 -0.09 0.07 11 1 0.03 0.03 -0.07 0.02 -0.13 0.06 -0.06 -0.25 0.25 12 6 -0.01 -0.02 0.01 0.02 0.05 -0.04 0.05 0.09 -0.09 13 1 0.04 -0.04 0.05 -0.13 0.14 -0.14 -0.28 0.29 -0.33 14 1 0.03 0.01 0.00 -0.10 -0.04 -0.01 -0.27 -0.03 -0.07 15 1 0.00 0.04 -0.03 -0.00 -0.13 0.11 -0.00 -0.30 0.25 16 8 -0.01 0.00 0.00 0.02 -0.02 -0.00 0.01 0.01 0.01 17 1 -0.00 -0.04 0.02 0.00 0.15 -0.14 0.01 0.09 -0.04 18 6 -0.00 0.04 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 19 1 0.15 -0.03 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 20 1 -0.07 -0.07 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 21 1 -0.09 -0.05 0.04 0.01 0.00 -0.00 -0.01 -0.00 0.00 22 8 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 24 1 -0.22 -0.07 0.33 -0.06 -0.02 0.03 -0.03 -0.01 0.01 25 7 -0.15 -0.05 0.27 -0.02 -0.00 0.02 -0.01 0.00 0.00 26 1 -0.15 -0.04 0.28 -0.01 -0.01 0.04 -0.02 -0.00 0.00 27 6 0.19 0.06 -0.29 0.02 0.00 -0.02 0.01 -0.00 -0.00 28 1 0.02 0.06 -0.24 -0.01 0.01 -0.03 -0.01 0.01 -0.01 29 1 -0.02 0.03 -0.16 -0.02 -0.01 -0.00 -0.02 -0.00 0.02 30 1 0.19 0.13 -0.53 0.02 0.02 -0.08 0.01 0.02 -0.05 43 44 45 A A A Frequencies -- 1155.4292 1188.6712 1200.8269 Red. masses -- 1.3260 1.3934 2.6936 Frc consts -- 1.0430 1.1600 2.2884 IR Inten -- 11.7343 9.6604 6.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.06 0.04 2 8 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 3 1 0.02 0.02 -0.02 0.01 -0.00 0.00 0.04 -0.02 -0.00 4 1 0.03 -0.02 -0.06 -0.01 0.00 0.01 -0.04 0.03 0.07 5 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 6 1 -0.05 -0.00 -0.00 0.02 0.00 0.01 0.07 0.00 0.05 7 1 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.04 0.04 8 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.04 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 -0.03 0.06 0.04 0.01 -0.01 0.01 0.15 -0.11 0.18 11 1 -0.03 0.08 0.04 0.01 -0.00 0.00 0.14 0.04 0.17 12 6 0.06 -0.10 -0.08 -0.01 0.01 -0.01 -0.18 0.03 -0.16 13 1 -0.08 -0.02 0.39 0.00 0.00 -0.00 0.21 -0.19 0.24 14 1 -0.31 0.48 -0.42 0.00 0.01 -0.01 0.16 0.33 -0.24 15 1 0.14 -0.02 0.53 -0.01 0.01 -0.02 -0.09 0.51 -0.40 16 8 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 0.06 -0.05 17 1 -0.00 -0.03 0.01 -0.00 0.02 -0.01 -0.03 0.04 -0.15 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 0.01 0.01 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 22 8 -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 -0.25 -0.16 0.03 0.01 0.01 -0.00 25 7 0.00 -0.00 -0.00 0.08 0.01 0.07 -0.01 0.00 -0.01 26 1 -0.01 0.00 -0.00 -0.25 0.04 0.05 0.02 -0.01 0.00 27 6 -0.00 0.00 -0.00 -0.11 -0.01 -0.10 0.01 -0.00 0.01 28 1 0.00 -0.00 0.00 0.41 0.01 -0.26 -0.04 0.00 0.02 29 1 0.00 -0.00 -0.00 0.36 0.17 -0.17 -0.04 -0.02 0.03 30 1 -0.00 -0.00 0.01 -0.16 -0.06 0.60 0.01 0.01 -0.05 46 47 48 A A A Frequencies -- 1343.4342 1361.7651 1379.8496 Red. masses -- 2.3860 1.3262 1.3306 Frc consts -- 2.5372 1.4490 1.4926 IR Inten -- 232.1771 2.8160 6.0963 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.02 0.15 0.00 0.02 -0.01 0.00 0.02 -0.00 2 8 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 3 1 0.15 0.03 -0.09 0.00 0.00 0.00 0.06 0.01 -0.04 4 1 0.05 -0.02 -0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.01 5 6 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.34 0.06 0.06 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 7 1 -0.22 -0.14 -0.07 -0.01 0.02 -0.02 -0.01 0.01 -0.02 8 1 -0.42 -0.09 0.09 -0.00 0.01 0.01 -0.02 0.01 0.01 9 6 0.02 0.00 0.01 -0.01 0.00 0.00 -0.07 0.00 -0.00 10 7 -0.07 -0.11 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 11 1 -0.06 -0.15 -0.03 -0.00 -0.06 0.04 0.00 -0.04 0.02 12 6 0.02 0.07 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 13 1 0.00 0.07 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 14 1 -0.10 -0.17 0.08 0.01 -0.00 0.00 0.00 -0.02 0.01 15 1 -0.03 -0.20 0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.01 16 8 -0.04 0.07 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.35 0.46 0.00 -0.02 0.02 -0.00 -0.03 0.04 18 6 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.13 -0.00 0.02 19 1 -0.04 0.02 0.01 0.03 -0.01 -0.00 0.53 -0.24 -0.04 20 1 -0.04 0.00 0.02 0.03 0.01 -0.01 0.49 0.08 -0.24 21 1 -0.04 -0.01 -0.01 0.04 0.01 0.00 0.52 0.19 0.08 22 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.04 23 8 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.04 24 1 -0.00 -0.00 0.00 0.35 0.04 -0.42 -0.04 -0.00 0.03 25 7 -0.00 -0.00 0.00 -0.02 0.09 0.00 0.00 -0.01 -0.00 26 1 -0.00 -0.00 0.00 -0.27 -0.23 0.45 0.02 0.02 -0.03 27 6 -0.00 -0.00 0.00 0.02 -0.13 -0.02 -0.00 0.01 0.00 28 1 0.01 0.01 -0.01 0.01 0.10 -0.29 0.03 -0.02 0.03 29 1 0.02 -0.00 -0.02 -0.06 0.04 0.37 -0.01 0.00 -0.01 30 1 -0.00 0.00 -0.01 -0.04 0.30 0.04 0.01 -0.05 -0.02 49 50 51 A A A Frequencies -- 1392.0945 1418.5881 1456.3332 Red. masses -- 2.1196 1.3205 1.6877 Frc consts -- 2.4201 1.5656 2.1089 IR Inten -- 196.5919 78.6859 162.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.22 -0.14 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 2 8 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.02 3 1 -0.01 -0.00 0.12 -0.03 0.02 -0.04 -0.08 -0.15 0.68 4 1 0.05 -0.03 -0.09 -0.01 0.00 0.00 0.10 -0.03 -0.01 5 6 0.03 -0.05 0.04 0.15 0.02 0.02 0.01 -0.00 -0.00 6 1 -0.11 -0.04 -0.20 -0.45 0.11 -0.06 0.01 0.00 0.03 7 1 -0.09 0.26 -0.24 -0.46 -0.16 -0.26 -0.04 0.01 -0.04 8 1 -0.07 0.12 0.13 -0.47 -0.13 0.20 -0.05 0.04 0.03 9 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.16 -0.02 0.01 10 7 0.00 -0.06 0.03 0.01 0.02 -0.00 -0.00 0.00 0.00 11 1 0.01 -0.50 0.30 0.02 0.07 -0.03 0.00 0.00 0.00 12 6 -0.06 0.03 -0.08 0.00 -0.01 0.01 0.01 -0.02 0.02 13 1 0.15 -0.11 0.28 0.01 -0.01 -0.02 -0.07 0.03 -0.12 14 1 0.10 -0.18 0.07 0.00 0.04 -0.02 -0.00 0.10 -0.05 15 1 -0.04 -0.06 0.16 0.00 0.02 -0.02 0.02 0.07 -0.06 16 8 0.05 -0.05 0.05 -0.01 -0.02 0.03 0.01 0.01 -0.01 17 1 0.02 -0.10 0.29 -0.03 0.23 -0.33 0.02 -0.11 0.12 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.07 -0.03 -0.01 19 1 -0.07 0.04 0.02 0.01 -0.00 -0.00 0.29 -0.11 0.15 20 1 -0.06 -0.00 0.03 0.00 -0.00 -0.00 0.06 0.37 0.05 21 1 -0.07 -0.04 -0.00 0.00 0.00 0.00 -0.03 0.16 -0.14 22 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.00 -0.10 23 8 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.05 0.01 0.07 24 1 -0.07 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 7 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.03 0.03 -0.05 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 0.00 -0.03 28 1 0.01 -0.00 0.02 -0.00 -0.01 0.01 -0.05 -0.10 0.12 29 1 0.02 -0.00 -0.05 -0.01 0.00 0.01 -0.05 0.05 0.13 30 1 0.01 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.11 52 53 54 A A A Frequencies -- 1462.2790 1464.6115 1467.1325 Red. masses -- 1.0820 1.1407 1.2001 Frc consts -- 1.3632 1.4417 1.5220 IR Inten -- 14.4145 33.4143 6.1828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 2 8 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 1 -0.04 0.02 -0.17 -0.01 -0.01 0.06 0.02 0.03 -0.18 4 1 -0.02 0.01 0.01 0.01 0.00 0.01 -0.02 0.01 -0.00 5 6 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.01 0.00 6 1 -0.05 0.01 -0.07 -0.11 0.02 -0.12 0.06 -0.02 0.02 7 1 0.07 -0.04 0.09 0.13 -0.10 0.17 -0.03 0.07 -0.07 8 1 0.06 -0.13 -0.07 0.09 -0.25 -0.13 -0.03 0.09 0.05 9 6 0.01 0.00 0.03 0.04 -0.01 -0.01 -0.03 0.01 0.01 10 7 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.02 0.00 11 1 -0.00 0.06 -0.03 0.00 0.10 -0.05 0.01 -0.00 -0.02 12 6 -0.01 0.03 -0.03 -0.02 0.05 -0.06 0.01 -0.01 0.01 13 1 0.12 -0.06 0.18 0.23 -0.11 0.36 -0.08 0.05 -0.05 14 1 0.03 -0.17 0.08 0.06 -0.33 0.15 -0.05 0.04 -0.02 15 1 -0.02 -0.13 0.13 -0.04 -0.24 0.25 0.01 0.06 -0.08 16 8 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.02 0.09 -0.14 -0.02 0.11 -0.18 -0.00 -0.01 0.03 18 6 -0.01 -0.01 -0.05 -0.01 -0.00 0.03 0.02 -0.00 0.00 19 1 0.08 0.12 0.60 0.04 -0.11 -0.34 -0.04 0.00 -0.08 20 1 0.27 0.35 -0.05 -0.17 -0.08 0.07 -0.07 -0.04 0.03 21 1 -0.23 -0.30 0.15 0.11 0.26 -0.16 -0.00 0.03 -0.03 22 8 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.02 23 8 0.01 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.02 24 1 0.00 0.01 0.01 0.01 0.00 0.00 -0.03 0.02 0.05 25 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 26 1 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.03 27 6 0.00 0.00 -0.02 0.01 0.00 -0.02 0.04 0.03 -0.11 28 1 -0.02 -0.07 0.09 -0.04 -0.06 0.07 -0.20 -0.33 0.42 29 1 -0.02 0.05 0.09 -0.05 0.03 0.08 -0.31 0.13 0.45 30 1 -0.00 0.00 0.05 -0.00 -0.00 0.08 -0.01 -0.11 0.47 55 56 57 A A A Frequencies -- 1479.5485 1483.3354 1488.0321 Red. masses -- 1.0687 1.0761 1.0891 Frc consts -- 1.3783 1.3950 1.4209 IR Inten -- 51.5428 5.1091 29.5896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.02 -0.04 0.00 -0.03 0.01 -0.03 2 8 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.01 0.07 -0.37 -0.03 -0.01 0.05 0.00 0.05 0.02 4 1 -0.05 0.02 0.01 0.00 0.00 0.02 -0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.02 0.02 -0.04 6 1 0.10 -0.03 -0.01 0.24 -0.03 0.31 -0.25 0.11 0.57 7 1 -0.03 0.11 -0.08 -0.20 0.06 -0.20 -0.15 -0.52 0.21 8 1 -0.03 0.10 0.05 -0.03 0.46 0.17 0.27 0.17 -0.07 9 6 -0.01 -0.02 0.01 0.02 0.00 -0.00 -0.03 -0.00 -0.00 10 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 11 1 -0.00 0.00 -0.01 -0.00 0.15 -0.08 0.00 -0.15 0.11 12 6 0.01 -0.00 0.00 0.02 0.01 -0.04 -0.02 -0.01 -0.01 13 1 -0.04 0.03 -0.01 -0.21 0.14 0.38 0.03 -0.04 -0.04 14 1 -0.04 0.00 -0.01 -0.05 -0.40 0.17 0.19 0.02 0.01 15 1 0.01 0.03 -0.04 0.06 0.18 0.09 0.01 0.03 0.15 16 8 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 17 1 -0.01 0.07 -0.06 -0.01 0.07 -0.12 0.01 -0.08 0.13 18 6 0.02 -0.04 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 19 1 0.27 -0.13 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.02 20 1 -0.18 0.48 0.27 0.03 -0.06 -0.04 -0.03 0.09 0.05 21 1 -0.23 0.34 -0.40 0.04 -0.05 0.06 -0.07 0.04 -0.07 22 8 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.01 -0.00 0.01 23 8 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 24 1 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.01 25 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -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 0.11 0.02 -0.04 -0.02 0.04 -0.04 0.02 -0.03 0.03 29 1 0.06 0.01 -0.02 -0.00 -0.03 -0.04 -0.01 0.02 0.04 30 1 0.01 -0.02 -0.13 -0.00 0.01 0.01 0.00 -0.02 0.00 58 59 60 A A A Frequencies -- 1497.4193 1507.8919 1513.0799 Red. masses -- 1.0678 1.0567 1.7628 Frc consts -- 1.4107 1.4157 2.3778 IR Inten -- 26.7311 10.1587 82.5779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.01 -0.00 -0.04 -0.06 0.03 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 3 1 0.01 -0.00 0.06 -0.01 0.03 -0.07 0.11 -0.22 0.67 4 1 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.12 -0.03 0.01 5 6 0.01 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.00 6 1 -0.21 0.04 -0.17 -0.05 0.01 -0.03 0.09 -0.02 -0.11 7 1 0.12 -0.11 0.16 0.02 -0.03 0.04 -0.01 0.13 -0.10 8 1 0.03 -0.34 -0.13 0.02 -0.07 -0.03 -0.15 -0.01 0.06 9 6 -0.03 -0.00 -0.01 0.02 0.01 0.01 -0.19 -0.00 -0.05 10 7 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.00 11 1 0.01 -0.06 0.04 -0.00 -0.02 0.01 0.00 0.15 -0.07 12 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 13 1 -0.44 0.25 0.23 -0.15 0.09 0.04 0.08 -0.04 0.05 14 1 -0.14 -0.23 0.08 -0.02 -0.06 0.02 0.11 -0.07 0.05 15 1 0.11 0.46 -0.14 0.04 0.16 -0.03 -0.01 -0.07 0.16 16 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 17 1 0.01 -0.07 0.10 -0.00 0.00 0.01 0.02 -0.15 0.11 18 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.07 -0.02 -0.00 19 1 0.02 -0.00 0.03 -0.04 0.01 -0.05 -0.02 0.04 0.08 20 1 -0.01 0.07 0.03 -0.00 -0.09 -0.03 -0.03 0.15 0.10 21 1 -0.05 0.02 -0.05 0.06 -0.02 0.05 -0.20 -0.00 -0.11 22 8 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.07 0.01 0.04 23 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.04 -0.00 -0.03 24 1 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 25 7 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 26 1 -0.01 -0.00 0.01 0.03 0.00 -0.03 -0.00 -0.01 0.01 27 6 0.01 0.00 0.00 -0.05 -0.02 -0.01 -0.02 0.00 -0.01 28 1 -0.05 0.08 -0.09 0.27 -0.32 0.30 0.21 -0.11 0.09 29 1 -0.12 -0.10 -0.07 0.45 0.36 0.28 0.02 0.09 0.15 30 1 0.01 -0.08 0.09 -0.02 0.24 -0.40 0.02 -0.09 -0.14 61 62 63 A A A Frequencies -- 1518.7468 1523.8648 1575.3095 Red. masses -- 1.0653 1.0551 1.7542 Frc consts -- 1.4478 1.4435 2.5649 IR Inten -- 10.8776 9.3428 206.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.01 -0.01 0.00 -0.12 -0.14 0.04 2 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 3 1 -0.01 0.00 -0.12 0.02 -0.04 0.03 -0.04 0.36 -0.23 4 1 -0.01 0.01 0.01 0.02 -0.00 0.00 -0.20 0.06 0.07 5 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.02 0.00 6 1 0.07 -0.02 -0.13 0.01 -0.00 -0.02 0.14 -0.01 -0.09 7 1 0.03 0.11 -0.04 0.00 0.02 -0.01 -0.03 0.10 -0.10 8 1 -0.08 -0.06 0.01 -0.02 -0.01 0.01 -0.18 -0.02 0.07 9 6 0.02 0.00 0.01 -0.03 -0.00 -0.01 0.04 -0.00 -0.01 10 7 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.05 0.12 -0.04 11 1 -0.02 -0.05 0.01 0.00 0.00 -0.01 0.03 -0.26 0.25 12 6 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 1 -0.16 0.07 -0.27 -0.02 0.01 -0.03 0.12 -0.09 0.21 14 1 0.64 0.02 0.08 0.09 -0.00 0.01 -0.03 -0.10 0.03 15 1 0.11 0.30 0.54 0.02 0.04 0.08 -0.04 -0.05 -0.03 16 8 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.03 0.03 -0.03 17 1 -0.00 0.02 -0.02 0.00 -0.03 0.03 0.07 -0.33 0.53 18 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 19 1 -0.00 -0.00 -0.01 0.05 -0.01 0.01 0.01 -0.00 0.01 20 1 0.00 -0.02 -0.01 -0.00 0.06 0.03 0.01 -0.00 -0.01 21 1 0.03 -0.00 0.02 -0.03 0.03 -0.05 0.01 -0.01 0.02 22 8 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 23 8 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 24 1 0.00 0.00 -0.01 -0.06 -0.02 0.06 -0.01 -0.01 -0.01 25 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 26 1 -0.01 -0.01 0.01 0.04 0.04 -0.08 -0.01 0.01 -0.01 27 6 0.00 0.01 -0.00 0.02 -0.03 -0.01 0.00 0.00 -0.00 28 1 0.05 0.01 -0.03 -0.59 0.04 0.09 0.00 -0.01 0.01 29 1 -0.07 -0.03 0.01 0.35 0.04 -0.21 -0.01 0.01 0.01 30 1 0.01 -0.09 0.01 -0.09 0.61 0.21 0.00 -0.01 0.01 64 65 66 A A A Frequencies -- 1615.7019 1642.9246 1665.3082 Red. masses -- 1.2788 1.2022 1.1179 Frc consts -- 1.9668 1.9119 1.8266 IR Inten -- 154.5701 73.1456 137.7755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.05 0.08 0.01 0.03 -0.01 -0.00 -0.00 2 8 0.01 -0.02 -0.00 0.00 -0.04 -0.02 0.00 -0.00 -0.00 3 1 -0.02 0.50 0.05 0.06 0.75 0.34 -0.07 0.02 0.03 4 1 -0.21 0.05 0.02 -0.27 0.06 0.02 -0.01 0.01 0.01 5 6 0.02 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 6 1 -0.07 0.02 -0.02 0.03 -0.02 -0.01 0.00 0.00 -0.00 7 1 0.01 -0.02 0.00 0.03 0.03 0.01 -0.00 -0.00 -0.00 8 1 0.02 -0.03 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 9 6 0.01 0.00 0.02 -0.03 -0.00 -0.06 -0.00 0.00 0.05 10 7 -0.00 -0.09 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 11 1 -0.01 0.63 -0.37 0.00 -0.27 0.11 -0.00 0.05 -0.02 12 6 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 13 1 -0.00 0.04 -0.07 -0.02 0.00 -0.02 0.00 0.00 -0.00 14 1 0.05 0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 15 1 0.02 -0.04 0.11 0.00 0.03 -0.03 0.00 -0.01 0.01 16 8 0.03 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 17 1 0.03 -0.19 0.25 -0.02 0.19 -0.27 0.00 -0.02 0.03 18 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 19 1 0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.02 20 1 -0.01 0.00 0.01 0.03 0.02 -0.00 -0.03 -0.00 0.01 21 1 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.02 0.02 -0.01 22 8 -0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.00 -0.00 -0.01 23 8 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.02 24 1 0.05 -0.02 -0.07 -0.02 0.02 0.04 -0.06 0.35 0.63 25 7 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.07 26 1 -0.01 0.04 -0.04 0.01 -0.03 0.03 0.13 -0.43 0.49 27 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 28 1 -0.00 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.03 -0.05 29 1 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.04 -0.01 -0.07 30 1 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.03 -0.00 0.02 67 68 69 A A A Frequencies -- 1733.3065 3007.5183 3032.3394 Red. masses -- 4.2985 1.0471 1.0371 Frc consts -- 7.6088 5.5801 5.6183 IR Inten -- 815.0394 99.5171 61.6910 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.46 0.19 0.38 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.08 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 9 6 -0.07 0.05 0.44 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.01 -0.18 0.10 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.05 13 1 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.19 -0.31 -0.01 14 1 -0.02 0.00 0.00 -0.00 0.01 0.02 -0.11 0.34 0.66 15 1 -0.00 0.01 -0.03 0.02 -0.00 -0.00 0.53 -0.12 -0.07 16 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.08 0.04 -0.14 0.00 0.00 -0.00 -0.02 -0.00 0.00 18 6 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.01 -0.02 -0.10 0.00 0.01 -0.00 0.00 0.00 -0.00 20 1 -0.22 -0.04 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.16 0.08 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.03 -0.01 -0.12 0.00 0.00 0.00 -0.00 0.00 0.00 23 8 0.09 -0.03 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.03 -0.15 -0.25 0.00 0.00 0.01 0.00 0.00 -0.00 25 7 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.05 0.16 -0.19 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.01 0.00 0.01 -0.06 -0.01 0.02 0.00 0.00 -0.00 28 1 -0.01 0.02 -0.02 -0.07 -0.24 -0.20 0.00 0.01 0.00 29 1 -0.01 -0.01 -0.01 -0.14 0.25 -0.14 0.00 -0.01 0.00 30 1 0.01 -0.00 -0.02 0.88 0.12 0.10 -0.03 -0.00 -0.00 70 71 72 A A A Frequencies -- 3062.5097 3073.5386 3090.1951 Red. masses -- 1.0384 1.0377 1.0890 Frc consts -- 5.7382 5.7757 6.1271 IR Inten -- 8.7713 6.9421 36.1600 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 8 -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 -0.05 -0.00 0.01 0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.08 0.52 -0.05 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.34 -0.34 -0.52 -0.00 0.00 0.00 8 1 0.00 -0.00 0.00 0.15 -0.15 0.41 -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 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 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 1 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.01 0.02 15 1 -0.00 0.00 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 18 6 -0.05 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.24 0.68 -0.17 -0.00 -0.00 0.00 0.00 0.01 -0.00 20 1 0.18 -0.14 0.40 -0.00 0.00 -0.00 0.01 -0.00 0.01 21 1 0.12 -0.31 -0.35 -0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 -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 0.01 -0.01 0.01 25 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.00 0.06 28 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.08 -0.47 -0.36 29 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.26 0.56 -0.27 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.42 -0.06 -0.04 73 74 75 A A A Frequencies -- 3096.7390 3125.8232 3140.4924 Red. masses -- 1.1034 1.1037 1.0965 Frc consts -- 6.2341 6.3539 6.3718 IR Inten -- 40.2920 28.2734 15.3114 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 8 -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 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.03 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.01 0.00 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.06 0.04 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.06 -0.08 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.07 -0.28 -0.54 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.76 -0.16 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 16 8 -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 -0.00 -0.00 0.02 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.09 0.01 19 1 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.22 0.59 -0.15 20 1 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.18 0.11 -0.39 21 1 0.00 -0.00 -0.00 -0.01 0.02 0.03 -0.16 0.37 0.46 22 8 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 25 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 0.01 -0.09 -0.01 0.00 0.01 0.00 28 1 -0.00 -0.02 -0.01 0.13 0.56 0.46 -0.01 -0.04 -0.03 29 1 -0.01 0.02 -0.01 -0.27 0.54 -0.28 0.01 -0.03 0.01 30 1 -0.02 -0.00 -0.00 0.02 -0.02 0.00 -0.01 0.00 -0.00 76 77 78 A A A Frequencies -- 3143.1914 3155.5205 3175.5456 Red. masses -- 1.1004 1.1014 1.1053 Frc consts -- 6.4055 6.4615 6.5668 IR Inten -- 18.9815 14.7474 68.5903 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 8 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 -0.01 0.00 0.00 0.01 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 0.01 0.01 -0.07 -0.06 0.00 -0.01 0.01 6 1 -0.00 -0.00 0.00 0.11 0.66 -0.07 0.01 0.07 -0.01 7 1 0.02 -0.02 -0.03 -0.33 0.32 0.50 0.01 -0.01 -0.01 8 1 -0.02 0.02 -0.04 0.10 -0.11 0.25 -0.03 0.03 -0.09 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 12 6 -0.06 -0.07 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.48 0.79 0.02 0.02 0.03 0.00 -0.01 -0.01 0.00 14 1 -0.05 0.09 0.20 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.08 -0.04 0.04 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 17 1 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.19 0.02 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.09 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.06 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.31 -0.22 0.65 21 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.16 0.38 0.44 22 8 -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 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3179.0785 3187.2755 3319.5119 Red. masses -- 1.1018 1.0770 1.0830 Frc consts -- 6.5606 6.4460 7.0314 IR Inten -- 212.0253 1322.4874 1210.8904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 -0.01 -0.00 -0.00 0.04 0.00 0.00 0.02 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 5 6 -0.01 0.05 -0.07 -0.00 0.02 -0.03 0.00 0.00 -0.00 6 1 -0.08 -0.47 0.03 -0.03 -0.17 0.01 0.00 0.01 -0.00 7 1 -0.07 0.08 0.09 -0.03 0.03 0.04 -0.00 0.00 0.00 8 1 0.26 -0.24 0.68 0.11 -0.10 0.27 0.00 -0.00 0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.02 -0.03 11 1 0.04 0.01 0.02 -0.11 -0.02 -0.04 0.90 0.21 0.34 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.02 0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 14 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 15 1 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.01 0.00 16 8 0.02 0.00 -0.00 -0.06 -0.01 0.00 -0.01 -0.00 -0.00 17 1 -0.33 -0.03 -0.00 0.91 0.07 0.00 0.13 0.01 0.00 18 6 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 20 1 0.06 -0.04 0.12 -0.04 0.02 -0.08 -0.00 0.00 -0.00 21 1 -0.03 0.08 0.09 0.03 -0.06 -0.08 0.00 -0.00 -0.00 22 8 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 -0.01 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.01 25 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 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 0.01 -0.00 -0.01 -0.01 29 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 30 1 0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 82 83 84 A A A Frequencies -- 3534.4398 3622.7182 3891.0661 Red. masses -- 1.0518 1.0926 1.0660 Frc consts -- 7.7414 8.4482 9.5089 IR Inten -- 22.8476 23.6141 60.8819 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.06 0.01 3 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.29 0.95 -0.09 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 1 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.04 0.01 0.01 0.01 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 1 -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 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.00 0.00 -0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 8 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 -0.31 0.66 -0.36 -0.23 0.44 -0.26 -0.00 -0.00 0.00 25 7 0.02 -0.02 0.05 0.01 -0.08 -0.02 0.00 0.00 -0.00 26 1 -0.03 -0.46 -0.35 0.07 0.64 0.50 -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 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 29 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 26 has atomic number 1 and mass 1.00783 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 Molecular mass: 182.12666 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1697.024702961.613563714.95604 X 0.99986 0.01551 0.00609 Y -0.01545 0.99983 -0.01011 Z -0.00625 0.01002 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05104 0.02925 0.02331 Rotational constants (GHZ): 1.06347 0.60938 0.48580 1 imaginary frequencies ignored. Zero-point vibrational energy 674217.7 (Joules/Mol) 161.14189 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.98 72.55 83.07 105.41 114.28 (Kelvin) 150.00 164.42 193.01 199.10 227.52 243.08 264.89 291.80 310.32 328.01 390.61 449.52 516.64 599.99 610.22 672.33 723.68 810.03 833.73 878.51 916.72 953.28 1026.37 1197.45 1235.64 1306.99 1332.91 1342.37 1380.70 1449.89 1473.26 1501.91 1549.92 1561.56 1565.59 1636.86 1662.40 1710.23 1727.72 1932.90 1959.28 1985.30 2002.91 2041.03 2095.34 2103.89 2107.25 2110.88 2128.74 2134.19 2140.95 2154.45 2169.52 2176.98 2185.14 2192.50 2266.52 2324.63 2363.80 2396.01 2493.84 4327.15 4362.86 4406.27 4422.14 4446.10 4455.52 4497.36 4518.47 4522.35 4540.09 4568.90 4573.98 4585.78 4776.04 5085.27 5212.28 5598.38 Zero-point correction= 0.256796 (Hartree/Particle) Thermal correction to Energy= 0.273762 Thermal correction to Enthalpy= 0.274706 Thermal correction to Gibbs Free Energy= 0.211656 Sum of electronic and zero-point Energies= -649.644771 Sum of electronic and thermal Energies= -649.627804 Sum of electronic and thermal Enthalpies= -649.626860 Sum of electronic and thermal Free Energies= -649.689910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.788 58.401 132.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.302 Vibrational 170.011 52.440 59.894 Vibration 1 0.594 1.983 5.539 Vibration 2 0.595 1.977 4.801 Vibration 3 0.596 1.974 4.533 Vibration 4 0.599 1.967 4.064 Vibration 5 0.600 1.963 3.905 Vibration 6 0.605 1.946 3.373 Vibration 7 0.607 1.938 3.195 Vibration 8 0.613 1.919 2.886 Vibration 9 0.614 1.915 2.826 Vibration 10 0.621 1.894 2.572 Vibration 11 0.625 1.881 2.447 Vibration 12 0.631 1.861 2.286 Vibration 13 0.639 1.836 2.107 Vibration 14 0.645 1.817 1.995 Vibration 15 0.651 1.798 1.895 Vibration 16 0.675 1.726 1.587 Vibration 17 0.701 1.650 1.349 Vibration 18 0.734 1.557 1.126 Vibration 19 0.780 1.433 0.902 Vibration 20 0.786 1.418 0.878 Vibration 21 0.825 1.323 0.745 Vibration 22 0.858 1.243 0.651 Vibration 23 0.919 1.111 0.518 Vibration 24 0.936 1.076 0.486 Vibration 25 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.441651D-97 -97.354921 -224.167989 Total V=0 0.579306D+21 20.762908 47.808363 Vib (Bot) 0.295552-111 -111.529366 -256.805855 Vib (Bot) 1 0.595825D+01 0.775119 1.784777 Vib (Bot) 2 0.409970D+01 0.612752 1.410914 Vib (Bot) 3 0.357745D+01 0.553573 1.274649 Vib (Bot) 4 0.281390D+01 0.449308 1.034570 Vib (Bot) 5 0.259295D+01 0.413795 0.952798 Vib (Bot) 6 0.196684D+01 0.293769 0.676429 Vib (Bot) 7 0.179061D+01 0.253002 0.582558 Vib (Bot) 8 0.151805D+01 0.181286 0.417427 Vib (Bot) 9 0.146999D+01 0.167314 0.385254 Vib (Bot) 10 0.127918D+01 0.106930 0.246216 Vib (Bot) 11 0.119321D+01 0.076716 0.176645 Vib (Bot) 12 0.108936D+01 0.037170 0.085587 Vib (Bot) 13 0.982092D+00 -0.007848 -0.018070 Vib (Bot) 14 0.918734D+00 -0.036810 -0.084759 Vib (Bot) 15 0.864708D+00 -0.063131 -0.145364 Vib (Bot) 16 0.711318D+00 -0.147936 -0.340636 Vib (Bot) 17 0.604375D+00 -0.218693 -0.503560 Vib (Bot) 18 0.510747D+00 -0.291795 -0.671882 Vib (Bot) 19 0.422019D+00 -0.374668 -0.862705 Vib (Bot) 20 0.412691D+00 -0.384375 -0.885055 Vib (Bot) 21 0.361782D+00 -0.441553 -1.016713 Vib (Bot) 22 0.325893D+00 -0.486925 -1.121186 Vib (Bot) 23 0.275253D+00 -0.560268 -1.290064 Vib (Bot) 24 0.263107D+00 -0.579867 -1.335193 Vib (Bot) 25 0.241878D+00 -0.616403 -1.419320 Vib (V=0) 0.387671D+07 6.588463 15.170498 Vib (V=0) 1 0.647919D+01 0.811521 1.868596 Vib (V=0) 2 0.463008D+01 0.665589 1.532574 Vib (V=0) 3 0.411222D+01 0.614076 1.413963 Vib (V=0) 4 0.335797D+01 0.526077 1.211338 Vib (V=0) 5 0.314072D+01 0.497029 1.144453 Vib (V=0) 6 0.252940D+01 0.403018 0.927982 Vib (V=0) 7 0.235911D+01 0.372748 0.858285 Vib (V=0) 8 0.209827D+01 0.321862 0.741115 Vib (V=0) 9 0.205270D+01 0.312325 0.719154 Vib (V=0) 10 0.187342D+01 0.272636 0.627767 Vib (V=0) 11 0.179373D+01 0.253758 0.584299 Vib (V=0) 12 0.169862D+01 0.230097 0.529818 Vib (V=0) 13 0.160205D+01 0.204675 0.471282 Vib (V=0) 14 0.154598D+01 0.189204 0.435657 Vib (V=0) 15 0.149886D+01 0.175761 0.404704 Vib (V=0) 16 0.136947D+01 0.136552 0.314422 Vib (V=0) 17 0.128439D+01 0.108697 0.250285 Vib (V=0) 18 0.121475D+01 0.084486 0.194535 Vib (V=0) 19 0.115429D+01 0.062316 0.143489 Vib (V=0) 20 0.114832D+01 0.060062 0.138297 Vib (V=0) 21 0.111716D+01 0.048115 0.110790 Vib (V=0) 22 0.109683D+01 0.040139 0.092424 Vib (V=0) 23 0.107076D+01 0.029691 0.068366 Vib (V=0) 24 0.106500D+01 0.027350 0.062975 Vib (V=0) 25 0.105543D+01 0.023430 0.053951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.154679D+07 6.189431 14.251691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000082 0.000000066 -0.000000128 2 8 -0.000000448 -0.000001159 0.000000883 3 1 -0.000000148 -0.000000338 0.000000432 4 1 -0.000000248 -0.000000413 0.000000659 5 6 0.000000006 -0.000000153 -0.000000268 6 1 -0.000000046 -0.000000034 0.000000250 7 1 0.000000116 0.000000207 -0.000000350 8 1 -0.000000177 -0.000000349 -0.000000285 9 6 -0.000000192 0.000000110 0.000001589 10 7 0.000000155 0.000000018 -0.000001135 11 1 0.000000151 0.000000202 -0.000000394 12 6 -0.000000024 -0.000000944 -0.000001930 13 1 0.000000058 -0.000000350 -0.000001062 14 1 -0.000000181 -0.000000660 -0.000000609 15 1 0.000000025 -0.000000391 -0.000000981 16 8 0.000000333 0.000001244 0.000000677 17 1 0.000000081 0.000000451 0.000000329 18 6 0.000001085 -0.000000059 0.000002487 19 1 -0.000000575 0.000001789 0.000000186 20 1 -0.000000446 0.000000032 0.000002135 21 1 -0.000000421 -0.000001234 -0.000000271 22 8 -0.000000601 -0.000000968 0.000001673 23 8 0.000000235 0.000001239 0.000001549 24 1 0.000000170 0.000000518 -0.000000170 25 7 0.000000531 0.000000991 -0.000001436 26 1 0.000000286 0.000000592 -0.000000767 27 6 0.000000138 -0.000000053 -0.000001364 28 1 -0.000000054 -0.000000223 -0.000000313 29 1 0.000000035 -0.000000181 -0.000000911 30 1 0.000000075 0.000000050 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000000757 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 --- -0.07537 0.00012 0.00018 0.00043 0.00070 Eigenvalues --- 0.00091 0.00109 0.00135 0.00166 0.00203 Eigenvalues --- 0.00244 0.00345 0.00456 0.00500 0.00665 Eigenvalues --- 0.00717 0.00828 0.01085 0.01414 0.01705 Eigenvalues --- 0.02068 0.02531 0.02955 0.03282 0.03751 Eigenvalues --- 0.04150 0.04290 0.04578 0.04743 0.05209 Eigenvalues --- 0.05585 0.06378 0.06857 0.07786 0.07952 Eigenvalues --- 0.08451 0.08593 0.09600 0.09803 0.09863 Eigenvalues --- 0.10054 0.10351 0.10888 0.11062 0.11087 Eigenvalues --- 0.12090 0.12940 0.13655 0.14812 0.15086 Eigenvalues --- 0.15681 0.16419 0.18003 0.20018 0.21671 Eigenvalues --- 0.22107 0.23550 0.29813 0.31153 0.32626 Eigenvalues --- 0.33004 0.42283 0.45389 0.54348 0.59480 Eigenvalues --- 0.66584 0.70853 0.74687 0.77138 0.79702 Eigenvalues --- 0.80240 0.83794 0.83961 0.85205 0.86234 Eigenvalues --- 0.86736 0.92291 0.94363 1.02525 1.08724 Eigenvalues --- 1.11045 1.11810 1.16322 1.41219 Eigenvectors required to have negative eigenvalues: X3 Z1 Z2 Y1 Y2 1 0.68100 0.37108 -0.36031 0.24938 -0.18697 X22 X2 Y4 Z3 X1 1 -0.15843 -0.15062 -0.13172 -0.11494 0.11202 Angle between quadratic step and forces= 88.81 degrees. Linear search not attempted -- option 19 set. B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.45316 0.00000 0.00000 0.00000 0.00001 -3.45316 Y1 0.64214 0.00000 0.00000 0.00000 0.00001 0.64215 Z1 -0.67171 -0.00000 0.00000 0.00001 0.00001 -0.67169 X2 -2.30683 -0.00000 0.00000 0.00001 0.00002 -2.30682 Y2 2.22307 -0.00000 0.00000 -0.00003 -0.00004 2.22303 Z2 2.04727 0.00000 0.00000 0.00003 0.00004 2.04731 X3 -0.07544 -0.00000 0.00000 0.00002 0.00002 -0.07542 Y3 2.18411 -0.00000 0.00000 -0.00000 -0.00001 2.18410 Z3 2.05337 0.00000 0.00000 0.00001 0.00002 2.05339 X4 -2.79901 -0.00000 0.00000 -0.00001 -0.00001 -2.79901 Y4 3.96458 -0.00000 0.00000 -0.00003 -0.00004 3.96454 Z4 1.88864 0.00000 0.00000 0.00007 0.00009 1.88873 X5 -6.23809 0.00000 0.00000 0.00001 0.00001 -6.23808 Y5 1.16817 -0.00000 0.00000 0.00001 0.00001 1.16818 Z5 -0.39701 -0.00000 0.00000 0.00002 0.00003 -0.39698 X6 -6.58477 -0.00000 0.00000 0.00001 0.00001 -6.58476 Y6 3.18900 -0.00000 0.00000 0.00001 0.00002 3.18901 Z6 -0.58339 0.00000 0.00000 0.00005 0.00006 -0.58333 X7 -7.23470 0.00000 0.00000 0.00000 0.00000 -7.23470 Y7 0.18272 0.00000 0.00000 0.00003 0.00004 0.18276 Z7 -1.91212 -0.00000 0.00000 0.00001 0.00002 -1.91211 X8 -6.94919 -0.00000 0.00000 0.00001 0.00001 -6.94918 Y8 0.51717 -0.00000 0.00000 -0.00001 -0.00001 0.51715 Z8 1.41955 -0.00000 0.00000 0.00001 0.00002 1.41957 X9 3.46924 -0.00000 0.00000 0.00001 0.00001 3.46925 Y9 2.09406 0.00000 0.00000 -0.00001 -0.00001 2.09405 Z9 0.13467 0.00000 0.00000 -0.00000 0.00000 0.13467 X10 -2.68006 0.00000 0.00000 -0.00000 -0.00000 -2.68006 Y10 -1.78865 0.00000 0.00000 -0.00000 0.00000 -1.78864 Z10 -0.38173 -0.00000 0.00000 -0.00002 -0.00002 -0.38175 X11 -0.90752 0.00000 0.00000 -0.00001 -0.00001 -0.90753 Y11 -2.26358 0.00000 0.00000 -0.00000 0.00000 -2.26358 Z11 -1.01436 -0.00000 0.00000 -0.00003 -0.00004 -1.01439 X12 -3.58694 -0.00000 0.00000 -0.00000 -0.00000 -3.58694 Y12 -3.34016 -0.00000 0.00000 -0.00002 -0.00003 -3.34019 Z12 1.68441 -0.00000 0.00000 -0.00004 -0.00004 1.68437 X13 -2.52070 0.00000 0.00000 0.00001 0.00001 -2.52069 Y13 -5.10316 -0.00000 0.00000 -0.00002 -0.00002 -5.10318 Z13 1.65955 -0.00000 0.00000 -0.00005 -0.00006 1.65949 X14 -3.31114 -0.00000 0.00000 -0.00002 -0.00001 -3.31115 Y14 -2.42686 -0.00000 0.00000 -0.00004 -0.00004 -2.42690 Z14 3.52107 -0.00000 0.00000 -0.00003 -0.00003 3.52103 X15 -5.58723 0.00000 0.00000 0.00000 0.00000 -5.58723 Y15 -3.80888 -0.00000 0.00000 -0.00003 -0.00004 -3.80892 Z15 1.46501 -0.00000 0.00000 -0.00005 -0.00006 1.46495 X16 -2.40649 0.00000 0.00000 0.00000 0.00000 -2.40649 Y16 1.93266 0.00000 0.00000 0.00002 0.00003 1.93269 Z16 -2.56857 0.00000 0.00000 0.00002 0.00003 -2.56854 X17 -0.53179 0.00000 0.00000 0.00000 0.00000 -0.53179 Y17 1.78477 0.00000 0.00000 0.00001 0.00001 1.78478 Z17 -2.48135 0.00000 0.00000 0.00001 0.00002 -2.48133 X18 6.30965 0.00000 0.00000 0.00001 0.00001 6.30966 Y18 2.21359 -0.00000 0.00000 0.00001 0.00000 2.21360 Z18 0.38602 0.00000 0.00000 0.00001 0.00001 0.38603 X19 6.99862 -0.00000 0.00000 -0.00003 -0.00003 6.99859 Y19 0.32499 0.00000 0.00000 0.00015 0.00014 0.32513 Z19 0.86933 0.00000 0.00000 0.00058 0.00058 0.86991 X20 7.16689 -0.00000 0.00000 0.00005 0.00006 7.16694 Y20 2.78967 0.00000 0.00000 -0.00049 -0.00049 2.78918 Z20 -1.39365 0.00000 0.00000 -0.00013 -0.00012 -1.39377 X21 6.85204 -0.00000 0.00000 -0.00001 -0.00001 6.85204 Y21 3.49109 -0.00000 0.00000 0.00043 0.00042 3.49151 Z21 1.90729 -0.00000 0.00000 -0.00034 -0.00034 1.90696 X22 2.23298 -0.00000 0.00000 0.00001 0.00002 2.23300 Y22 2.22306 -0.00000 0.00000 0.00002 0.00001 2.22307 Z22 2.20267 0.00000 0.00000 0.00000 0.00001 2.20268 X23 2.51568 0.00000 0.00000 0.00000 0.00000 2.51569 Y23 1.80058 0.00000 0.00000 -0.00003 -0.00003 1.80055 Z23 -1.99408 0.00000 0.00000 0.00001 0.00001 -1.99407 X24 3.05737 0.00000 0.00000 -0.00002 -0.00002 3.05735 Y24 -2.33677 0.00000 0.00000 -0.00002 -0.00002 -2.33679 Z24 -2.56861 -0.00000 0.00000 -0.00004 -0.00005 -2.56866 X25 2.28711 0.00000 0.00000 -0.00001 -0.00001 2.28710 Y25 -3.86628 0.00000 0.00000 -0.00002 -0.00002 -3.86630 Z25 -1.70451 -0.00000 0.00000 -0.00003 -0.00004 -1.70455 X26 2.46269 0.00000 0.00000 0.00001 0.00000 2.46269 Y26 -5.35479 0.00000 0.00000 -0.00003 -0.00003 -5.35481 Z26 -2.89335 -0.00000 0.00000 -0.00001 -0.00002 -2.89337 X27 3.57182 0.00000 0.00000 -0.00002 -0.00002 3.57179 Y27 -4.36604 -0.00000 0.00000 0.00002 0.00002 -4.36602 Z27 0.69161 -0.00000 0.00000 -0.00002 -0.00003 0.69158 X28 3.24073 -0.00000 0.00000 -0.00006 -0.00006 3.24068 Y28 -2.78496 -0.00000 0.00000 0.00003 0.00002 -2.78494 Z28 1.97779 -0.00000 0.00000 -0.00003 -0.00004 1.97775 X29 2.76372 0.00000 0.00000 -0.00000 -0.00000 2.76372 Y29 -6.05192 -0.00000 0.00000 0.00002 0.00001 -6.05191 Z29 1.56672 -0.00000 0.00000 -0.00001 -0.00002 1.56670 X30 5.61977 0.00000 0.00000 -0.00002 -0.00002 5.61975 Y30 -4.65018 0.00000 0.00000 0.00006 0.00005 -4.65013 Z30 0.52052 -0.00000 0.00000 0.00000 -0.00001 0.52050 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.631627D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.951145D+00 0.241757D+01 0.806414D+01 x -0.163006D+00 -0.414319D+00 -0.138202D+01 y -0.879806D+00 -0.223624D+01 -0.745931D+01 z 0.322563D+00 0.819873D+00 0.273480D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117380D+03 0.173939D+02 0.193533D+02 aniso 0.231642D+02 0.343258D+01 0.381926D+01 xx 0.132216D+03 0.195924D+02 0.217995D+02 yx -0.661478D+00 -0.980210D-01 -0.109063D+00 yy 0.113212D+03 0.167763D+02 0.186662D+02 zx 0.126739D+01 0.187808D+00 0.208965D+00 zy 0.107367D+01 0.159101D+00 0.177024D+00 zz 0.106710D+03 0.158128D+02 0.175942D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -3.56855711 0.01930863 -0.22998016 8 -2.16854445 2.96947023 -0.96669619 1 0.01957100 2.69689665 -1.31100410 1 -2.88326674 3.50979824 -2.54704000 6 -6.30760013 0.79300369 -0.14611999 1 -6.91784188 1.39129638 -2.01916967 1 -7.42535254 -0.84630302 0.42239439 1 -6.61471890 2.32244023 1.19397441 6 3.16833531 0.46997473 -2.48588186 7 -2.47496335 -0.68165418 1.98433904 1 -0.79349578 -1.64814244 1.90533363 6 -2.82419073 0.77668291 4.27559857 1 -1.57689947 -0.00909309 5.71520717 1 -2.34779366 2.77269618 4.00639705 1 -4.76273204 0.64128745 4.97756595 8 -3.02269386 -1.39323373 -2.24637092 1 -1.15665546 -1.58787771 -2.40127205 6 5.97537408 0.40938785 -2.99799351 1 6.95563737 0.09298630 -1.20520570 1 6.44062160 -1.13027735 -4.28131156 1 6.61535920 2.21360943 -3.75671441 8 2.29833245 2.57579534 -1.69201068 8 1.90561392 -1.49220086 -2.77291541 1 2.82673306 -3.58160622 0.76644434 7 2.40252260 -3.24338085 2.60628786 1 2.54671231 -4.90128680 3.54988716 6 4.12884986 -1.35950557 3.66099371 1 3.83828700 0.44027071 2.69141898 1 3.68802846 -1.06308070 5.65569046 1 6.13620125 -1.86279331 3.51481855 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.951145D+00 0.241757D+01 0.806414D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.951145D+00 0.241757D+01 0.806414D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117380D+03 0.173939D+02 0.193533D+02 aniso 0.231642D+02 0.343258D+01 0.381926D+01 xx 0.131735D+03 0.195212D+02 0.217202D+02 yx -0.240413D+01 -0.356255D+00 -0.396387D+00 yy 0.108412D+03 0.160649D+02 0.178747D+02 zx -0.280844D+01 -0.416168D+00 -0.463049D+00 zy -0.272458D+01 -0.403741D+00 -0.449223D+00 zz 0.111992D+03 0.165955D+02 0.184650D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\ROOT\02-Aug-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq \\Title Card Required\\0,1\C,-1.8273345696,0.3398075334,-0.3554514461\ O,-1.2207238232,1.1763966469,1.083370541\H,-0.0399186768,1.1557807405, 1.0865985504\H,-1.4811707695,2.0979661527,0.9994274517\C,-3.3010558721 ,0.6181687539,-0.2100901596\H,-3.4845124719,1.6875442105,-0.3087140908 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00000027,0.00000060,0.00000097,-0.00000167,-0.00000023,-0.00000124,-0. 00000155,-0.00000017,-0.00000052,0.00000017,-0.00000053,-0.00000099,0. 00000144,-0.00000029,-0.00000059,0.00000077,-0.00000014,0.00000005,0.0 0000136,0.00000005,0.00000022,0.00000031,-0.00000003,0.00000018,0.0000 0091,-0.00000007,-0.00000005,0.00000048\\\@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 7 hours 2 minutes 37.9 seconds. Elapsed time: 0 days 0 hours 7 minutes 38.6 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 2 07:37:20 2018.