Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ internal-diels-alder-ts2(EXO)_(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5716 -0.37629 1.72969 C 0.20504 0.82153 1.13177 C -0.67984 -1.55402 0.0524 C 0.12126 -1.59905 1.18564 H -0.88462 -2.45309 -0.53171 H 0.62256 1.762 1.49651 O 0.65255 -0.83825 -1.16847 S 1.39814 0.37222 -0.78873 O 2.75934 0.48613 -0.36663 H 0.51497 -2.53956 1.55794 H 1.30553 -0.38849 2.53813 C -1.56011 -0.37635 -0.17979 C -1.05179 0.91378 0.35985 C -2.73109 -0.51373 -0.81634 H -3.418 0.30381 -0.9858 H -3.08772 -1.45456 -1.21112 C -1.67612 2.08672 0.17612 H -1.3146 3.0215 0.57656 H -2.59712 2.19438 -0.3762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571596 -0.376289 1.729689 2 6 0 0.205041 0.821532 1.131769 3 6 0 -0.679836 -1.554020 0.052402 4 6 0 0.121256 -1.599050 1.185636 5 1 0 -0.884624 -2.453090 -0.531712 6 1 0 0.622561 1.762001 1.496509 7 8 0 0.652551 -0.838250 -1.168469 8 16 0 1.398139 0.372215 -0.788725 9 8 0 2.759338 0.486125 -0.366630 10 1 0 0.514972 -2.539559 1.557939 11 1 0 1.305529 -0.388490 2.538134 12 6 0 -1.560114 -0.376346 -0.179787 13 6 0 -1.051791 0.913780 0.359851 14 6 0 -2.731089 -0.513733 -0.816336 15 1 0 -3.418003 0.303808 -0.985796 16 1 0 -3.087715 -1.454563 -1.211121 17 6 0 -1.676119 2.086722 0.176123 18 1 0 -1.314602 3.021502 0.576560 19 1 0 -2.597115 2.194377 -0.376204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388037 0.000000 3 C 2.401338 2.755229 0.000000 4 C 1.412071 2.422631 1.388523 0.000000 5 H 3.398178 3.831147 1.091538 2.165748 0.000000 6 H 2.151570 1.091714 3.844175 3.412420 4.914497 7 O 2.935861 2.871626 1.943736 2.530395 2.318636 8 S 2.754240 2.305139 2.955648 3.068292 3.641347 9 O 3.150322 2.980290 4.020659 3.703642 4.684517 10 H 2.170816 3.402148 2.159976 1.085440 2.516543 11 H 1.091966 2.157102 3.388067 2.167305 4.299221 12 C 2.861868 2.504169 1.488529 2.487245 2.212013 13 C 2.485180 1.477834 2.514540 2.893488 3.486925 14 C 4.172393 3.768143 2.458565 3.649887 2.692870 15 H 4.873735 4.228306 3.467988 4.567531 3.771563 16 H 4.816803 4.638101 2.721078 4.007844 2.512422 17 C 3.678616 2.460229 3.776624 4.223102 4.662337 18 H 4.053694 2.730831 4.648986 4.876696 5.602170 19 H 4.591714 3.465655 4.232038 4.921278 4.955377 6 7 8 9 10 6 H 0.000000 7 O 3.723481 0.000000 8 S 2.784838 1.471507 0.000000 9 O 3.108852 2.614472 1.429686 0.000000 10 H 4.303344 3.216626 3.842557 4.230356 0.000000 11 H 2.485164 3.790458 3.413977 3.363951 2.492561 12 C 3.485192 2.467131 3.111657 4.408677 3.464847 13 C 2.194294 2.882734 2.759470 3.903251 3.976897 14 C 4.666389 3.417357 4.223291 5.598816 4.503117 15 H 4.961282 4.231675 4.820658 6.210970 5.479381 16 H 5.607468 3.790943 4.861936 6.218317 4.671645 17 C 2.670729 3.973172 3.649867 4.746554 5.302148 18 H 2.487016 4.670386 4.030098 4.890269 5.935979 19 H 3.749709 4.514957 4.410499 5.622260 5.986330 11 12 13 14 15 11 H 0.000000 12 C 3.949576 0.000000 13 C 3.463781 1.487961 0.000000 14 C 5.249994 1.339870 2.498250 0.000000 15 H 5.933727 2.136355 2.789586 1.081176 0.000000 16 H 5.873161 2.135361 3.495996 1.080832 1.803255 17 C 4.538281 2.491352 1.341393 2.976626 2.750091 18 H 4.726617 3.489657 2.135070 4.055180 3.775065 19 H 5.513184 2.778951 2.137693 2.746912 2.149351 16 17 18 19 16 H 0.000000 17 C 4.056815 0.000000 18 H 5.135649 1.079286 0.000000 19 H 3.775253 1.079300 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571596 -0.376289 1.729689 2 6 0 0.205041 0.821532 1.131769 3 6 0 -0.679836 -1.554020 0.052402 4 6 0 0.121256 -1.599050 1.185636 5 1 0 -0.884624 -2.453090 -0.531712 6 1 0 0.622561 1.762001 1.496509 7 8 0 0.652551 -0.838250 -1.168469 8 16 0 1.398139 0.372215 -0.788725 9 8 0 2.759338 0.486125 -0.366630 10 1 0 0.514972 -2.539559 1.557939 11 1 0 1.305529 -0.388490 2.538134 12 6 0 -1.560114 -0.376346 -0.179787 13 6 0 -1.051791 0.913780 0.359851 14 6 0 -2.731089 -0.513733 -0.816336 15 1 0 -3.418003 0.303808 -0.985796 16 1 0 -3.087715 -1.454563 -1.211121 17 6 0 -1.676119 2.086722 0.176123 18 1 0 -1.314602 3.021502 0.576560 19 1 0 -2.597115 2.194377 -0.376204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588886 0.9421962 0.8589450 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080159850547 -0.711083174980 3.268638526539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.387471235967 1.552470455344 2.138733477164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.284703852314 -2.936672277454 0.099025450290 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.229140636884 -3.021766610481 2.240527354764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.671697048630 -4.635668360628 -1.004790040095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.176469650189 3.329699319918 2.827992186873 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O7 Shell 7 SP 6 bf 19 - 22 1.233142649666 -1.584062945544 -2.208086383293 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S8 Shell 8 SPD 6 bf 23 - 31 2.642099725144 0.703384430230 -1.490474222686 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 32 - 35 5.214393042563 0.918643193051 -0.692830270626 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 36 - 36 0.973156091802 -4.799071028923 2.944078063216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 37 - 37 2.467092220963 -0.734139691703 4.796378170040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 -2.948188244184 -0.711190981805 -0.339748170779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 -1.987597043080 1.726793857152 0.680019860119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -5.161010296683 -0.970814836799 -1.542651450941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -6.459089668978 0.574113725821 -1.862884441420 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.834935727753 -2.748725889866 -2.288686982312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -3.167406031033 3.943332979840 0.332824257176 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.484237949184 5.709811190014 1.089540520651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.907836245184 4.146771406739 -0.710922508622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7608591063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062284618E-02 A.U. after 20 cycles NFock= 19 Conv=0.92D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13043 -0.26551 -0.16742 0.38709 -0.13411 2 1PX -0.01132 0.06619 0.03450 -0.02424 0.00240 3 1PY 0.01380 0.00091 -0.01110 -0.04453 -0.13033 4 1PZ -0.05632 0.08342 0.03586 -0.05447 0.00740 5 2 C 1S 0.14397 -0.26345 -0.17419 0.14103 -0.34809 6 1PX 0.01457 0.06248 0.03114 0.09304 0.05649 7 1PY -0.04760 0.08562 0.03548 -0.13506 -0.03348 8 1PZ -0.03497 0.02217 -0.00338 0.08527 0.01379 9 3 C 1S 0.08922 -0.31023 -0.14155 0.10938 0.37105 10 1PX 0.02673 -0.01369 0.03192 0.12447 -0.05114 11 1PY 0.03925 -0.09044 -0.02802 -0.04173 0.01023 12 1PZ 0.01723 -0.04574 -0.04842 0.11696 -0.00384 13 4 C 1S 0.10119 -0.27317 -0.14398 0.35315 0.16285 14 1PX 0.00171 0.03621 0.02180 0.02675 -0.07560 15 1PY 0.04797 -0.09259 -0.04754 0.08848 -0.04913 16 1PZ -0.02353 0.05757 0.00837 0.00740 -0.09757 17 5 H 1S 0.02157 -0.09746 -0.04473 0.02228 0.17204 18 6 H 1S 0.04676 -0.07391 -0.06397 0.03667 -0.16197 19 7 O 1S 0.38055 -0.21634 0.61730 -0.07584 0.03556 20 1PX 0.12131 0.03938 0.10596 -0.01917 -0.03749 21 1PY 0.16576 -0.03559 0.17022 -0.03689 -0.03339 22 1PZ 0.08658 -0.05817 0.03306 0.02402 0.02380 23 8 S 1S 0.60944 0.10612 0.10003 -0.04457 -0.02019 24 1PX 0.12720 0.26903 -0.26944 -0.00177 0.05260 25 1PY -0.16400 0.07763 -0.24156 0.01685 -0.02018 26 1PZ 0.06210 0.02622 -0.14689 0.04499 -0.02513 27 1D 0 -0.04557 -0.01299 -0.01205 0.00824 -0.00665 28 1D+1 0.04297 0.02579 -0.00204 -0.00744 0.00662 29 1D-1 0.02215 -0.00054 0.02336 -0.00652 -0.00421 30 1D+2 0.03782 0.04197 -0.05625 -0.00151 0.00712 31 1D-2 0.05139 -0.00480 0.04214 -0.00733 0.00320 32 9 O 1S 0.46277 0.40678 -0.38591 -0.02771 0.07626 33 1PX -0.25085 -0.14051 0.09903 0.01002 -0.00909 34 1PY -0.04844 -0.00704 -0.02097 0.00249 -0.00683 35 1PZ -0.07112 -0.05440 0.01866 0.01520 -0.01369 36 10 H 1S 0.02615 -0.07596 -0.04268 0.13015 0.06583 37 11 H 1S 0.03842 -0.07349 -0.05424 0.14774 -0.05684 38 12 C 1S 0.07715 -0.33125 -0.20276 -0.31854 0.28881 39 1PX 0.03657 -0.05968 0.00521 0.13757 -0.07036 40 1PY 0.00482 -0.00398 -0.01202 -0.09003 -0.19270 41 1PZ 0.01453 -0.03319 -0.02213 0.06768 -0.07201 42 13 C 1S 0.09586 -0.31220 -0.20567 -0.29258 -0.33515 43 1PX 0.03570 -0.02283 0.00695 0.14011 -0.05904 44 1PY -0.02632 0.06634 0.01799 -0.06312 -0.17927 45 1PZ 0.00353 -0.00078 -0.00963 0.08624 -0.06570 46 14 C 1S 0.01831 -0.14987 -0.12292 -0.34717 0.30613 47 1PX 0.01550 -0.07824 -0.04870 -0.08865 0.09073 48 1PY 0.00215 -0.00970 -0.00983 -0.04354 -0.04505 49 1PZ 0.00750 -0.04282 -0.03230 -0.05183 0.03910 50 15 H 1S 0.00557 -0.05135 -0.04643 -0.15120 0.08969 51 16 H 1S 0.00530 -0.04993 -0.04146 -0.11960 0.14043 52 17 C 1S 0.02723 -0.13591 -0.11832 -0.31359 -0.33669 53 1PX 0.01405 -0.03614 -0.02338 -0.02107 -0.08532 54 1PY -0.01845 0.07562 0.05402 0.10387 0.07291 55 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03919 56 18 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 57 19 H 1S 0.00721 -0.04805 -0.04421 -0.14006 -0.10424 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71957 1 1 C 1S 0.29102 0.27479 -0.05393 -0.15728 0.20195 2 1PX 0.03889 0.05561 0.02953 -0.02266 0.10863 3 1PY 0.18127 -0.22790 0.22440 -0.04579 0.08963 4 1PZ 0.02160 0.06782 -0.00046 -0.07959 0.08444 5 2 C 1S 0.27441 -0.24973 0.27639 0.03124 -0.13712 6 1PX 0.11082 0.08292 0.11751 0.00705 0.19285 7 1PY -0.09740 -0.06292 0.14260 0.07565 -0.14525 8 1PZ 0.10494 0.08879 0.10149 -0.12671 0.12191 9 3 C 1S -0.33720 -0.19082 0.25700 0.01062 0.12449 10 1PX -0.09978 0.10035 -0.00880 0.02732 -0.19029 11 1PY 0.07615 -0.08592 -0.18244 -0.07816 0.11426 12 1PZ -0.08850 0.09585 -0.09874 0.12708 -0.14077 13 4 C 1S -0.25402 0.31615 -0.10319 0.12717 -0.23288 14 1PX 0.10197 0.13682 -0.08779 -0.03482 -0.00722 15 1PY 0.12106 0.02034 -0.09782 -0.09380 0.15080 16 1PZ 0.15141 0.15805 -0.14992 -0.04467 0.01543 17 5 H 1S -0.14888 -0.08233 0.24117 -0.00361 0.06487 18 6 H 1S 0.11843 -0.10621 0.24489 0.03027 -0.06849 19 7 O 1S -0.03824 0.04948 0.10108 -0.46684 -0.17056 20 1PX 0.03852 0.07466 -0.06050 0.15652 0.00896 21 1PY 0.04801 0.00620 -0.09044 0.24141 0.09264 22 1PZ -0.03250 -0.03575 0.01849 0.06536 0.03342 23 8 S 1S 0.03620 -0.02963 -0.05050 0.48306 0.18338 24 1PX -0.03570 0.03716 0.00155 -0.07596 -0.00604 25 1PY 0.00524 -0.05081 0.02050 0.04412 0.00632 26 1PZ 0.02391 -0.05017 0.04850 0.00856 -0.00186 27 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00292 28 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00190 29 1D-1 0.00463 0.00405 -0.00196 0.00152 -0.00405 30 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 31 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 32 9 O 1S -0.07644 0.00480 0.03298 -0.46374 -0.18794 33 1PX -0.00414 0.01110 0.01151 -0.22393 -0.10925 34 1PY 0.00239 -0.01337 0.00989 -0.00800 -0.01128 35 1PZ 0.01257 -0.01124 0.02395 -0.05705 -0.02904 36 10 H 1S -0.12287 0.19089 -0.04571 0.08855 -0.18387 37 11 H 1S 0.15103 0.17471 -0.01380 -0.11608 0.17401 38 12 C 1S 0.11432 -0.15252 -0.23520 -0.09446 0.19071 39 1PX -0.19111 -0.21738 -0.07347 -0.05182 0.08653 40 1PY 0.01453 0.05184 -0.27494 -0.00485 -0.16360 41 1PZ -0.09945 -0.09083 -0.11067 -0.01137 -0.00713 42 13 C 1S -0.13668 -0.13257 -0.22259 -0.01158 -0.20529 43 1PX 0.08543 -0.19020 0.12508 0.08293 -0.15201 44 1PY -0.14360 0.18828 0.25549 0.04217 -0.01513 45 1PZ 0.03767 -0.06499 0.12050 0.01200 -0.10749 46 14 C 1S 0.36803 0.26026 0.17630 0.10774 -0.22133 47 1PX 0.01916 -0.08249 -0.11024 -0.07724 0.20033 48 1PY 0.00186 0.03999 -0.12429 -0.01262 -0.03576 49 1PZ 0.01033 -0.03100 -0.08886 -0.03642 0.08842 50 15 H 1S 0.15700 0.17643 0.08390 0.07622 -0.19597 51 16 H 1S 0.16220 0.12232 0.18649 0.08053 -0.14874 52 17 C 1S -0.31825 0.32234 0.18888 -0.03280 0.23912 53 1PX -0.02456 -0.07422 0.01269 0.03137 -0.14361 54 1PY 0.02427 0.04531 0.17895 0.01054 0.16597 55 1PZ -0.00798 -0.03196 0.03873 0.00530 -0.06512 56 18 H 1S -0.14102 0.15069 0.19036 -0.00353 0.15956 57 19 H 1S -0.12578 0.20264 0.08858 -0.02815 0.20767 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58615 -0.54764 1 1 C 1S -0.03603 0.01100 -0.17091 -0.06879 -0.00835 2 1PX -0.21679 0.13299 -0.10664 0.15181 0.15638 3 1PY 0.05271 0.25659 0.10068 -0.18450 0.02354 4 1PZ -0.29299 0.01523 -0.11499 -0.09964 0.09049 5 2 C 1S -0.02101 0.01750 0.19872 -0.00580 -0.02199 6 1PX -0.04027 0.23068 0.13742 0.13703 0.08578 7 1PY -0.28379 -0.08705 0.15112 0.12926 0.05500 8 1PZ -0.06895 0.11484 0.11243 -0.24805 -0.05027 9 3 C 1S -0.01958 0.09432 -0.12926 -0.10217 0.04281 10 1PX 0.13303 0.20467 0.04229 0.13317 -0.05143 11 1PY 0.20430 -0.23609 0.06810 0.13858 0.00174 12 1PZ 0.13784 -0.01741 0.23072 -0.21453 0.02405 13 4 C 1S -0.05228 -0.06468 0.17641 0.04294 -0.02840 14 1PX -0.12412 -0.04538 -0.05933 0.27179 0.00264 15 1PY 0.30020 -0.15671 -0.19126 -0.01481 -0.09596 16 1PZ -0.18084 -0.22294 -0.01433 0.05145 -0.02328 17 5 H 1S -0.18364 0.15502 -0.20167 -0.06608 0.01284 18 6 H 1S -0.18852 0.03480 0.24720 0.05815 0.03001 19 7 O 1S -0.02230 0.02094 0.01653 0.08214 -0.25925 20 1PX -0.04840 -0.04900 0.10797 -0.35960 0.10661 21 1PY 0.00070 -0.11727 0.04660 -0.12875 0.44938 22 1PZ 0.12381 0.10720 -0.06735 0.28528 0.21390 23 8 S 1S -0.04480 0.02697 -0.06440 0.04705 -0.02768 24 1PX -0.04501 0.01623 -0.01305 -0.13919 -0.32968 25 1PY -0.02538 0.01394 -0.03449 0.16453 -0.18642 26 1PZ 0.08925 0.11887 -0.03191 0.37496 0.03909 27 1D 0 -0.00049 0.00584 0.00423 0.01047 0.00126 28 1D+1 -0.00697 -0.00234 0.00041 0.00456 -0.00195 29 1D-1 -0.01287 -0.01432 0.01519 -0.03004 0.01070 30 1D+2 0.00107 0.00137 -0.01900 0.02437 -0.05893 31 1D-2 0.00369 -0.00881 0.00336 0.00579 0.03259 32 9 O 1S 0.05704 -0.07687 0.07422 -0.02905 0.33211 33 1PX 0.03924 -0.09280 0.09427 -0.14353 0.45358 34 1PY -0.01049 -0.00732 -0.00019 0.10511 -0.06861 35 1PZ 0.05967 0.04834 0.02188 0.25011 0.28071 36 10 H 1S -0.25815 -0.00511 0.17969 0.10792 0.03725 37 11 H 1S -0.25733 0.07070 -0.19342 -0.01369 0.12121 38 12 C 1S -0.10336 -0.07001 0.18686 0.05010 -0.00996 39 1PX 0.12876 -0.01801 -0.19218 0.06216 0.10213 40 1PY 0.02648 0.31612 0.04855 0.01717 -0.00398 41 1PZ 0.08541 0.01141 -0.01140 -0.18026 0.00379 42 13 C 1S -0.09974 0.02642 -0.20380 -0.05293 0.00962 43 1PX 0.05169 -0.22607 0.00341 0.13473 0.01232 44 1PY -0.13610 -0.09873 -0.15468 -0.00298 0.00270 45 1PZ 0.01238 -0.17705 0.01705 -0.14156 -0.10043 46 14 C 1S 0.08660 -0.01812 -0.04835 0.00247 -0.00424 47 1PX -0.24748 -0.10967 0.25770 0.10786 -0.06982 48 1PY 0.03876 0.31730 0.16786 0.01323 -0.04041 49 1PZ -0.11397 -0.00914 0.20692 -0.04920 -0.07076 50 15 H 1S 0.18335 0.20048 -0.06800 -0.03360 0.01855 51 16 H 1S 0.09853 -0.15624 -0.23358 -0.02054 0.05790 52 17 C 1S 0.09136 -0.04695 0.03382 0.00580 0.00102 53 1PX -0.17089 -0.19039 -0.18141 0.03859 -0.00429 54 1PY 0.19112 -0.22799 0.26173 0.11658 -0.03625 55 1PZ -0.06955 -0.16657 -0.04598 -0.06552 -0.06932 56 18 H 1S 0.09572 -0.22948 0.12350 0.06469 -0.03886 57 19 H 1S 0.18205 0.12984 0.15276 0.01095 0.02438 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.01963 -0.02959 0.03578 0.06212 0.00077 2 1PX 0.05709 0.10382 -0.16384 0.04342 0.13688 3 1PY -0.02887 -0.10253 0.04105 -0.09812 0.33603 4 1PZ 0.18677 0.13965 -0.23079 0.07249 0.11182 5 2 C 1S 0.03439 -0.06152 0.02833 -0.07224 -0.08707 6 1PX -0.07735 0.21604 0.10957 -0.07339 0.03744 7 1PY 0.09732 0.37076 -0.15715 0.03655 -0.28054 8 1PZ -0.03846 0.14293 0.00393 -0.05824 0.05377 9 3 C 1S 0.02772 0.05372 -0.02176 0.08924 -0.05842 10 1PX -0.11916 0.07943 0.02062 0.07228 0.14871 11 1PY 0.04981 0.35205 -0.11330 -0.08449 0.02889 12 1PZ -0.06489 0.27615 -0.00866 -0.00071 0.21468 13 4 C 1S -0.00162 0.04564 0.04402 -0.04625 -0.00806 14 1PX 0.01803 -0.18589 -0.02092 -0.06420 -0.13069 15 1PY -0.16163 0.19001 0.10864 0.18231 -0.31290 16 1PZ 0.15009 -0.16334 -0.00460 -0.10065 -0.19574 17 5 H 1S 0.03001 -0.30705 0.05822 0.08035 -0.16100 18 6 H 1S 0.05108 0.28632 -0.05480 -0.04178 -0.19692 19 7 O 1S 0.06342 0.05266 0.02827 -0.03303 0.05505 20 1PX -0.22411 -0.07838 -0.23834 -0.07242 -0.09800 21 1PY 0.13588 0.00701 0.23942 0.11101 0.02663 22 1PZ -0.27230 -0.00760 -0.20852 0.00310 -0.00488 23 8 S 1S 0.08381 0.00289 0.10270 0.04553 0.01760 24 1PX -0.05187 0.02263 -0.18415 -0.07610 -0.04468 25 1PY 0.26125 0.09169 0.29530 0.06948 0.12616 26 1PZ -0.22065 -0.02562 -0.15105 -0.07977 0.05258 27 1D 0 -0.00456 -0.00825 0.00584 -0.00753 0.00092 28 1D+1 0.00503 0.01033 0.00526 -0.00598 0.02158 29 1D-1 0.02486 0.00605 0.03026 0.00416 0.00906 30 1D+2 0.04144 0.01008 0.01766 0.00296 0.00733 31 1D-2 0.03846 0.02300 0.06939 0.02538 0.04157 32 9 O 1S 0.02691 -0.03042 0.11472 0.05550 -0.00251 33 1PX 0.02043 -0.06210 0.13246 0.08938 -0.07642 34 1PY 0.26608 0.11182 0.40074 0.11180 0.21150 35 1PZ -0.18361 -0.03840 -0.05278 -0.04777 0.08945 36 10 H 1S 0.13713 -0.17905 -0.05150 -0.18172 0.11093 37 11 H 1S 0.11864 0.11303 -0.19433 0.09811 0.13398 38 12 C 1S 0.02461 0.02874 -0.07791 -0.00653 0.04390 39 1PX 0.28662 0.10854 -0.15777 -0.12187 -0.02608 40 1PY 0.06485 -0.10045 -0.03848 0.05879 0.11783 41 1PZ 0.11766 0.08697 -0.18286 -0.08073 0.07496 42 13 C 1S 0.01059 -0.04801 -0.03311 -0.04108 0.04612 43 1PX 0.12799 -0.17904 -0.06574 0.10299 -0.08190 44 1PY -0.27219 0.16235 0.21247 0.05917 -0.08446 45 1PZ -0.01764 -0.09134 -0.10239 0.04516 -0.01966 46 14 C 1S -0.00956 0.01145 -0.00635 0.03471 0.03103 47 1PX -0.26275 -0.11225 0.19406 0.02286 0.02241 48 1PY 0.07604 -0.02644 -0.07417 0.50509 -0.22505 49 1PZ -0.14346 -0.03227 0.02698 0.10744 0.00591 50 15 H 1S 0.18068 0.04713 -0.13338 0.25356 -0.13950 51 16 H 1S 0.05183 0.04935 -0.01133 -0.33563 0.15498 52 17 C 1S -0.00806 -0.01150 0.02047 -0.03596 0.02598 53 1PX -0.20063 0.08101 0.00458 0.29582 0.23046 54 1PY 0.20176 -0.20168 -0.24698 0.21318 0.16055 55 1PZ -0.11687 0.00761 -0.10498 0.20603 0.20226 56 18 H 1S 0.04631 -0.10210 -0.17290 0.23808 0.22667 57 19 H 1S 0.18198 -0.07458 0.01978 -0.23975 -0.20807 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 1 1 C 1S 0.00337 -0.02446 -0.01579 -0.00669 -0.00553 2 1PX -0.09083 -0.17830 -0.05490 -0.09666 0.15379 3 1PY -0.05907 0.15374 0.09919 -0.12723 0.08286 4 1PZ 0.11435 -0.17851 0.17006 -0.11672 -0.10190 5 2 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8 S 1S 1.87621 24 1PX 0.78378 25 1PY 0.86208 26 1PZ 0.82469 27 1D 0 0.05994 28 1D+1 0.09237 29 1D-1 0.03759 30 1D+2 0.10780 31 1D-2 0.16567 32 9 O 1S 1.87575 33 1PX 1.44266 34 1PY 1.66682 35 1PZ 1.64344 36 10 H 1S 0.82742 37 11 H 1S 0.85344 38 12 C 1S 1.10002 39 1PX 0.96571 40 1PY 0.96931 41 1PZ 0.97306 42 13 C 1S 1.08530 43 1PX 0.93229 44 1PY 0.94338 45 1PZ 0.93958 46 14 C 1S 1.12360 47 1PX 1.03872 48 1PY 1.14751 49 1PZ 1.01775 50 15 H 1S 0.83967 51 16 H 1S 0.84181 52 17 C 1S 1.12079 53 1PX 1.11313 54 1PY 1.06564 55 1PZ 1.10123 56 18 H 1S 0.83867 57 19 H 1S 0.83810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996864 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353763 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854857 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828596 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.624170 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.810142 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.628669 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827417 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853442 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008098 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900551 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327582 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839668 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841809 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838102 Mulliken charges: 1 1 C 0.003136 2 C -0.349676 3 C 0.122866 4 C -0.353763 5 H 0.145143 6 H 0.171404 7 O -0.624170 8 S 1.189858 9 O -0.628669 10 H 0.172583 11 H 0.146558 12 C -0.008098 13 C 0.099449 14 C -0.327582 15 H 0.160332 16 H 0.158191 17 C -0.400788 18 H 0.161327 19 H 0.161898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149694 2 C -0.178272 3 C 0.268009 4 C -0.181180 7 O -0.624170 8 S 1.189858 9 O -0.628669 12 C -0.008098 13 C 0.099449 14 C -0.009059 17 C -0.077563 APT charges: 1 1 C 0.309543 2 C -0.612435 3 C 0.339052 4 C -0.744523 5 H 0.145220 6 H 0.185964 7 O -0.566498 8 S 1.275787 9 O -0.762014 10 H 0.217047 11 H 0.163260 12 C -0.023556 13 C 0.219201 14 C -0.397923 15 H 0.166715 16 H 0.215830 17 C -0.519321 18 H 0.218240 19 H 0.170386 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472803 2 C -0.426472 3 C 0.484271 4 C -0.527476 7 O -0.566498 8 S 1.275787 9 O -0.762014 12 C -0.023556 13 C 0.219201 14 C -0.015379 17 C -0.130695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3397 Z= 0.0819 Tot= 2.4974 N-N= 3.477608591063D+02 E-N=-6.237495185529D+02 KE=-3.449002851351D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170724 -0.927994 2 O -1.109362 -1.039681 3 O -1.070081 -0.910542 4 O -1.018431 -1.022803 5 O -0.994986 -1.003379 6 O -0.902395 -0.909153 7 O -0.850854 -0.862412 8 O -0.774919 -0.775784 9 O -0.749833 -0.639434 10 O -0.719565 -0.713614 11 O -0.636350 -0.628316 12 O -0.612126 -0.580064 13 O -0.603508 -0.608285 14 O -0.586147 -0.493952 15 O -0.547641 -0.401847 16 O -0.543858 -0.468406 17 O -0.528223 -0.520654 18 O -0.521177 -0.435099 19 O -0.514938 -0.520544 20 O -0.494120 -0.478170 21 O -0.473590 -0.384975 22 O -0.457187 -0.441298 23 O -0.444280 -0.383598 24 O -0.437596 -0.394460 25 O -0.426632 -0.333280 26 O -0.405891 -0.387275 27 O -0.375552 -0.363664 28 O -0.350535 -0.278892 29 O -0.314145 -0.337437 30 V -0.032864 -0.297193 31 V -0.015027 -0.161482 32 V 0.014973 -0.156406 33 V 0.024360 -0.268647 34 V 0.047545 -0.207674 35 V 0.079099 -0.202452 36 V 0.097059 -0.080016 37 V 0.130782 -0.220401 38 V 0.134652 -0.223532 39 V 0.148247 -0.239205 40 V 0.163241 -0.183414 41 V 0.169333 -0.213333 42 V 0.184620 -0.243101 43 V 0.193209 -0.210235 44 V 0.202724 -0.185521 45 V 0.207500 -0.241325 46 V 0.209042 -0.240926 47 V 0.211131 -0.227790 48 V 0.215971 -0.239456 49 V 0.219399 -0.240659 50 V 0.221914 -0.234870 51 V 0.226230 -0.247096 52 V 0.233679 -0.249050 53 V 0.269954 -0.070477 54 V 0.280088 -0.125983 55 V 0.285773 -0.105898 56 V 0.291380 -0.109248 57 V 0.322447 -0.042686 Total kinetic energy from orbitals=-3.449002851351D+01 Exact polarizability: 120.744 11.409 119.330 18.433 3.484 76.841 Approx polarizability: 95.250 15.569 98.092 20.923 3.372 65.969 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 --- -453.4806 -0.5378 -0.3346 -0.1404 0.9253 1.1147 Low frequencies --- 1.9077 57.4005 91.9096 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2522869 41.3720965 34.4247017 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 -- -453.4806 57.4005 91.9096 Red. masses -- 9.1997 3.7855 7.4132 Frc consts -- 1.1147 0.0073 0.0369 IR Inten -- 35.5275 0.1062 6.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 6 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 7 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 8 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 9 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 10 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 11 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 12 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 13 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 14 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 15 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 16 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 17 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 18 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 19 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 4 5 6 A A A Frequencies -- 145.7879 175.8258 222.9645 Red. masses -- 6.3137 10.7365 5.6726 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2304 6.3207 16.4994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 2 6 0.01 0.01 -0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 3 6 -0.06 0.04 -0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 4 6 -0.13 0.02 -0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 5 1 -0.06 0.05 -0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 6 1 0.07 0.01 -0.19 -0.16 -0.02 0.15 -0.23 0.06 0.35 7 8 0.23 -0.17 0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 8 16 0.14 -0.10 -0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 9 8 0.09 0.22 0.04 0.34 -0.12 -0.55 -0.06 -0.06 -0.05 10 1 -0.19 0.01 -0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 11 1 -0.08 0.00 -0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 12 6 -0.06 0.04 -0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 13 6 -0.04 0.03 -0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 14 6 -0.19 0.03 0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 15 1 -0.24 0.02 0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 16 1 -0.26 0.03 0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 17 6 -0.15 0.01 0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 18 1 -0.16 -0.01 0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 19 1 -0.23 0.01 0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 7 8 9 A A A Frequencies -- 261.7472 307.3522 329.2954 Red. masses -- 4.4657 12.7375 2.6948 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1909 57.4757 7.5266 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 6 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 7 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 8 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 9 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 11 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 12 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 13 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 14 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 16 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 17 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 18 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 19 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 10 11 12 A A A Frequencies -- 340.1226 402.0430 429.1023 Red. masses -- 11.7579 2.5724 3.0366 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9640 0.1835 7.8592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 2 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 3 6 -0.01 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 6 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 7 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 8 16 -0.19 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 9 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 10 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 11 1 -0.17 0.11 0.13 -0.25 0.16 0.25 -0.12 0.02 0.12 12 6 0.16 0.00 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 13 6 0.15 0.03 -0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 14 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 15 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 16 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 17 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 18 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 19 1 -0.09 -0.06 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.9122 492.4424 550.1943 Red. masses -- 2.7984 3.6325 3.5545 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3088 3.6277 2.4724 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 6 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 7 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 8 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 9 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 11 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 12 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 13 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 14 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 16 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 17 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 18 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 19 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 17 18 A A A Frequencies -- 599.2442 604.6279 721.5756 Red. masses -- 1.1495 1.4048 3.4743 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.4931 4.0308 4.1176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 0.03 0.00 -0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 6 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 7 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 11 1 -0.09 0.02 0.07 0.01 0.02 0.06 0.04 0.00 -0.10 12 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 13 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 14 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 15 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 16 1 0.18 0.06 -0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 17 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 18 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 19 1 0.31 0.08 -0.51 -0.21 -0.04 0.30 0.04 -0.01 -0.02 19 20 21 A A A Frequencies -- 783.7259 824.2738 840.9553 Red. masses -- 1.3368 5.2218 3.0405 Frc consts -- 0.4838 2.0903 1.2669 IR Inten -- 115.7236 0.1222 1.1998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.40 0.15 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 6 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 7 8 0.03 0.07 0.06 0.00 0.00 0.02 -0.01 -0.01 0.00 8 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 12 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 13 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 14 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 15 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 16 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 17 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 18 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 19 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.5428 920.1945 945.9459 Red. masses -- 2.6207 1.4090 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6665 4.4356 7.6755 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 5 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 6 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 7 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 8 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 9 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 10 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 11 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 12 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 13 6 -0.02 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 14 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 15 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 16 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 17 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 18 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 19 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 950.0942 981.7977 988.0831 Red. masses -- 1.5577 1.6254 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4864 13.3475 44.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 -0.09 -0.07 -0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 0.01 0.02 -0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 -0.14 -0.03 0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 6 1 -0.19 -0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 7 8 0.01 0.02 0.01 0.05 0.07 0.01 0.02 0.03 0.00 8 16 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 9 8 -0.02 0.00 -0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 10 1 -0.05 0.03 0.03 0.09 0.03 0.00 0.36 0.04 -0.25 11 1 0.16 0.15 -0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 12 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 13 6 0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 0.02 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 15 1 0.14 0.10 0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 -0.12 0.06 -0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 17 6 0.12 0.04 0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 18 1 -0.42 0.31 -0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 19 1 0.07 -0.65 -0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 28 29 30 A A A Frequencies -- 1026.0037 1039.1623 1137.3082 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1900 115.9014 13.2720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 6 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 12 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 13 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 14 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 15 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 17 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 18 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 19 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1146.7135 1160.5472 1182.5700 Red. masses -- 1.4848 11.1814 1.0784 Frc consts -- 1.1503 8.8730 0.8885 IR Inten -- 40.9298 200.9293 2.6806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 6 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 7 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 8 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 9 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 12 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 13 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 14 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 17 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 18 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 19 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1244.5153 1305.5602 1328.9182 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3011 15.3400 17.5474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 2 6 0.02 0.02 0.01 0.07 -0.01 0.05 0.02 0.04 0.00 3 6 0.01 0.03 0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 4 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 5 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 6 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 7 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.02 0.21 0.21 0.32 0.03 -0.01 0.03 11 1 0.01 0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 12 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 13 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 14 6 0.00 0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 15 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 0.33 0.35 0.25 16 1 0.14 -0.05 0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 17 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 0.03 0.00 18 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 19 1 0.00 -0.10 -0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 37 38 39 A A A Frequencies -- 1344.2636 1371.2758 1435.2472 Red. masses -- 1.3859 2.4111 4.2107 Frc consts -- 1.4755 2.6713 5.1105 IR Inten -- 5.1603 31.9641 6.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 6 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 12 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 13 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 14 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 17 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 18 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 19 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1499.9665 1604.8640 1763.8621 Red. masses -- 10.2206 8.7240 9.9427 Frc consts -- 13.5484 13.2385 18.2257 IR Inten -- 258.6992 48.8366 7.7249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 6 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 7 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 8 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 11 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 12 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 14 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 15 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 17 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 18 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 19 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.2028 2723.4167 2729.5748 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0233 37.1347 41.5586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 0.01 0.00 6 1 -0.05 0.00 -0.03 0.01 0.02 0.01 0.06 0.14 0.05 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 11 1 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.05 12 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 -0.01 0.00 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 -0.05 0.05 -0.01 16 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 0.03 0.06 0.03 17 6 0.12 -0.21 0.04 0.01 0.00 0.00 0.06 0.04 0.05 18 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 -0.19 -0.60 -0.23 19 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 -0.60 0.12 -0.35 46 47 48 A A A Frequencies -- 2736.1562 2739.2779 2750.0785 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6310 34.8100 135.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 6 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 18 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 19 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2475 2780.2968 2790.1364 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4976 217.5127 151.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 6 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 11 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 15 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 16 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 18 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 19 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.710151915.462182101.11370 X 0.99861 -0.02361 0.04717 Y 0.02259 0.99950 0.02200 Z -0.04767 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04122 Rotational constants (GHZ): 1.55889 0.94220 0.85895 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.3 (Joules/Mol) 82.43243 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.59 132.24 209.76 252.97 320.80 (Kelvin) 376.60 442.21 473.78 489.36 578.45 617.38 654.52 708.51 791.61 862.18 869.92 1038.19 1127.61 1185.94 1209.95 1242.44 1323.95 1361.00 1366.97 1412.59 1421.63 1476.19 1495.12 1636.33 1649.86 1669.77 1701.45 1790.58 1878.41 1912.01 1934.09 1972.96 2065.00 2158.11 2309.04 2537.80 2544.05 3918.38 3927.24 3936.71 3941.20 3956.74 3984.32 4000.22 4014.38 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103228D-43 -43.986204 -101.281977 Total V=0 0.273601D+17 16.437117 37.847861 Vib (Bot) 0.156054D-57 -57.806726 -133.104905 Vib (Bot) 1 0.359864D+01 0.556139 1.280557 Vib (Bot) 2 0.223628D+01 0.349527 0.804816 Vib (Bot) 3 0.139252D+01 0.143801 0.331114 Vib (Bot) 4 0.114396D+01 0.058409 0.134492 Vib (Bot) 5 0.886045D+00 -0.052544 -0.120988 Vib (Bot) 6 0.741419D+00 -0.129936 -0.299189 Vib (Bot) 7 0.616174D+00 -0.210296 -0.484225 Vib (Bot) 8 0.567658D+00 -0.245913 -0.566236 Vib (Bot) 9 0.545893D+00 -0.262892 -0.605331 Vib (Bot) 10 0.442663D+00 -0.353927 -0.814947 Vib (Bot) 11 0.406338D+00 -0.391112 -0.900569 Vib (Bot) 12 0.375461D+00 -0.425435 -0.979600 Vib (Bot) 13 0.335983D+00 -0.473683 -1.090695 Vib (Bot) 14 0.285178D+00 -0.544884 -1.254642 Vib (Bot) 15 0.249374D+00 -0.603149 -1.388802 Vib (Bot) 16 0.245785D+00 -0.609444 -1.403297 Vib (V=0) 0.413614D+03 2.616595 6.024933 Vib (V=0) 1 0.413321D+01 0.616288 1.419055 Vib (V=0) 2 0.279150D+01 0.445838 1.026579 Vib (V=0) 3 0.197956D+01 0.296569 0.682876 Vib (V=0) 4 0.174845D+01 0.242654 0.558732 Vib (V=0) 5 0.151739D+01 0.181096 0.416989 Vib (V=0) 6 0.139426D+01 0.144344 0.332364 Vib (V=0) 7 0.129352D+01 0.111772 0.257366 Vib (V=0) 8 0.125646D+01 0.099150 0.228300 Vib (V=0) 9 0.124027D+01 0.093516 0.215329 Vib (V=0) 10 0.116780D+01 0.067367 0.155117 Vib (V=0) 11 0.114429D+01 0.058536 0.134785 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110240D+01 0.042339 0.097489 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105714D+01 0.024134 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772695D+06 5.888008 13.557639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002838 0.000013747 -0.000003874 2 6 -0.000002625 -0.000006611 0.000017194 3 6 -0.000000608 -0.000000767 -0.000001260 4 6 -0.000001790 -0.000004191 -0.000008118 5 1 -0.000002257 -0.000002846 0.000005108 6 1 0.000004264 -0.000000901 -0.000007023 7 8 0.000002839 0.000013320 0.000007512 8 16 -0.000004868 -0.000007443 -0.000006986 9 8 -0.000009711 0.000000517 0.000005160 10 1 0.000000256 -0.000000018 0.000000082 11 1 -0.000000790 -0.000000041 0.000000680 12 6 -0.000001539 -0.000001466 -0.000001873 13 6 0.000014536 -0.000004427 -0.000007772 14 6 0.000001304 -0.000000562 -0.000002795 15 1 0.000000002 -0.000000329 0.000000217 16 1 -0.000000074 0.000000170 0.000000122 17 6 -0.000001699 0.000001820 0.000004069 18 1 0.000000018 -0.000000071 -0.000000332 19 1 -0.000000095 0.000000101 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017194 RMS 0.000005264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10238 0.00050 0.00309 0.00606 0.00893 Eigenvalues --- 0.00948 0.01116 0.01160 0.01379 0.01707 Eigenvalues --- 0.01894 0.02408 0.02972 0.04365 0.05042 Eigenvalues --- 0.05253 0.05356 0.06348 0.07139 0.07401 Eigenvalues --- 0.08010 0.08190 0.08582 0.10012 0.10415 Eigenvalues --- 0.11199 0.13206 0.13867 0.15535 0.18241 Eigenvalues --- 0.19499 0.20939 0.24014 0.29015 0.33117 Eigenvalues --- 0.34342 0.43649 0.48503 0.52867 0.59696 Eigenvalues --- 0.60193 0.62512 0.62840 0.76121 0.83047 Eigenvalues --- 0.96999 1.03929 1.18239 1.19925 1.45687 Eigenvalues --- 1.46807 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: Z3 Z7 X3 X7 Z2 1 0.39520 -0.39313 -0.37331 0.36898 0.34354 Z8 X2 Y7 X8 Y3 1 -0.25129 -0.21345 0.19735 0.19578 -0.18592 Angle between quadratic step and forces= 81.02 degrees. Linear search not attempted -- first point. TrRot= -0.000035 -0.000018 -0.000017 -0.000001 0.000010 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.08016 0.00000 0.00000 0.00023 0.00022 1.08038 Y1 -0.71108 0.00001 0.00000 0.00018 0.00016 -0.71093 Z1 3.26864 0.00000 0.00000 -0.00004 -0.00006 3.26858 X2 0.38747 0.00000 0.00000 0.00018 0.00017 0.38764 Y2 1.55247 -0.00001 0.00000 0.00007 0.00005 1.55252 Z2 2.13873 0.00002 0.00000 -0.00011 -0.00013 2.13860 X3 -1.28470 0.00000 0.00000 -0.00017 -0.00021 -1.28492 Y3 -2.93667 0.00000 0.00000 -0.00009 -0.00011 -2.93678 Z3 0.09903 0.00000 0.00000 0.00038 0.00038 0.09940 X4 0.22914 0.00000 0.00000 -0.00001 -0.00003 0.22911 Y4 -3.02177 0.00000 0.00000 0.00010 0.00008 -3.02169 Z4 2.24053 -0.00001 0.00000 0.00024 0.00022 2.24074 X5 -1.67170 0.00000 0.00000 -0.00038 -0.00043 -1.67213 Y5 -4.63567 0.00000 0.00000 -0.00028 -0.00029 -4.63596 Z5 -1.00479 0.00001 0.00000 0.00074 0.00074 -1.00405 X6 1.17647 0.00000 0.00000 0.00048 0.00048 1.17695 Y6 3.32970 0.00000 0.00000 0.00012 0.00010 3.32980 Z6 2.82799 -0.00001 0.00000 -0.00060 -0.00063 2.82737 X7 1.23314 0.00000 0.00000 -0.00019 -0.00025 1.23289 Y7 -1.58406 0.00001 0.00000 -0.00027 -0.00029 -1.58435 Z7 -2.20809 0.00001 0.00000 0.00003 0.00000 -2.20808 X8 2.64210 0.00000 0.00000 -0.00026 -0.00031 2.64179 Y8 0.70338 -0.00001 0.00000 -0.00021 -0.00023 0.70315 Z8 -1.49047 -0.00001 0.00000 -0.00030 -0.00034 -1.49082 X9 5.21439 -0.00001 0.00000 -0.00037 -0.00041 5.21399 Y9 0.91864 0.00000 0.00000 0.00003 0.00000 0.91865 Z9 -0.69283 0.00001 0.00000 -0.00007 -0.00014 -0.69297 X10 0.97316 0.00000 0.00000 -0.00008 -0.00010 0.97306 Y10 -4.79907 0.00000 0.00000 0.00014 0.00012 -4.79895 Z10 2.94408 0.00000 0.00000 0.00042 0.00039 2.94447 X11 2.46709 0.00000 0.00000 0.00035 0.00036 2.46746 Y11 -0.73414 0.00000 0.00000 0.00022 0.00020 -0.73394 Z11 4.79638 0.00000 0.00000 -0.00015 -0.00019 4.79619 X12 -2.94819 0.00000 0.00000 0.00011 0.00007 -2.94812 Y12 -0.71119 0.00000 0.00000 0.00002 0.00001 -0.71119 Z12 -0.33975 0.00000 0.00000 -0.00008 -0.00006 -0.33981 X13 -1.98760 0.00001 0.00000 0.00007 0.00004 -1.98756 Y13 1.72679 0.00000 0.00000 -0.00001 -0.00003 1.72676 Z13 0.68002 -0.00001 0.00000 0.00007 0.00007 0.68009 X14 -5.16101 0.00000 0.00000 0.00044 0.00039 -5.16062 Y14 -0.97081 0.00000 0.00000 0.00017 0.00016 -0.97066 Z14 -1.54265 0.00000 0.00000 -0.00072 -0.00069 -1.54334 X15 -6.45909 0.00000 0.00000 0.00066 0.00061 -6.45848 Y15 0.57411 0.00000 0.00000 0.00026 0.00025 0.57437 Z15 -1.86288 0.00000 0.00000 -0.00117 -0.00112 -1.86401 X16 -5.83494 0.00000 0.00000 0.00051 0.00045 -5.83449 Y16 -2.74873 0.00000 0.00000 0.00019 0.00018 -2.74854 Z16 -2.28869 0.00000 0.00000 -0.00084 -0.00080 -2.28949 X17 -3.16741 0.00000 0.00000 -0.00024 -0.00027 -3.16767 Y17 3.94333 0.00000 0.00000 -0.00009 -0.00010 3.94323 Z17 0.33282 0.00000 0.00000 0.00062 0.00063 0.33346 X18 -2.48424 0.00000 0.00000 -0.00031 -0.00032 -2.48456 Y18 5.70981 0.00000 0.00000 -0.00013 -0.00014 5.70967 Z18 1.08954 0.00000 0.00000 0.00078 0.00079 1.09033 X19 -4.90784 0.00000 0.00000 -0.00043 -0.00046 -4.90830 Y19 4.14677 0.00000 0.00000 -0.00010 -0.00011 4.14666 Z19 -0.71092 0.00000 0.00000 0.00093 0.00096 -0.70997 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-9.981188D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C8H8O2S1|DY815|26-Feb-201 8|0||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,0.571596,-0.376289,1.729689|C,0.20504 1,0.821532,1.131769|C,-0.679836,-1.55402,0.052402|C,0.121256,-1.59905, 1.185636|H,-0.884624,-2.45309,-0.531712|H,0.622561,1.762001,1.496509|O ,0.652551,-0.83825,-1.168469|S,1.398139,0.372215,-0.788725|O,2.759338, 0.486125,-0.36663|H,0.514972,-2.539559,1.557939|H,1.305529,-0.38849,2. 538134|C,-1.560114,-0.376346,-0.179787|C,-1.051791,0.91378,0.359851|C, -2.731089,-0.513733,-0.816336|H,-3.418003,0.303808,-0.985796|H,-3.0877 15,-1.454563,-1.211121|C,-1.676119,2.086722,0.176123|H,-1.314602,3.021 502,0.57656|H,-2.597115,2.194377,-0.376204||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0064406|RMSD=9.161e-009|RMSF=5.264e-006|ZeroPoint=0.1313 644|Thermal=0.1415891|Dipole=-0.9728934,0.1336493,0.0322296|DipoleDeri 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 23:45:45 2018.