Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7944. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Transition_M in_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=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=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74341 -1.09842 0.46904 C -1.60193 -1.54944 -0.10457 C -0.60043 -0.63099 -0.64087 C -0.8671 0.7964 -0.52584 C -2.09735 1.21817 0.12966 C -3.00007 0.32008 0.59347 H 1.23554 -0.55265 -1.78461 H -3.498 -1.78522 0.85266 H -1.39949 -2.61495 -0.20335 C 0.60295 -1.10397 -1.09948 C 0.09077 1.72055 -0.87351 H -2.26849 2.29129 0.22147 H -3.92831 0.63142 1.06671 H 0.00365 2.76629 -0.60005 O 1.44986 1.1952 0.51169 S 1.98733 -0.15528 0.61618 O 3.25373 -0.6517 0.1857 H 0.84324 -2.15819 -1.09283 H 0.88534 1.52423 -1.58518 Add virtual bond connecting atoms O15 and C11 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4566 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4564 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3757 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0104 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4573 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4267 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8135 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5004 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6861 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5836 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3812 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.025 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4893 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4835 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6561 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2926 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7214 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4896 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6544 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0921 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2495 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1396 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0038 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8566 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.242 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.9385 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.7345 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8811 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.9517 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.6652 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.6174 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.5076 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 84.8108 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.7448 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.9172 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1719 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9749 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8849 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0819 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2555 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6485 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7992 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2968 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5629 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6847 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4157 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4624 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.889 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8463 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1471 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1898 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.3343 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 0.8496 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.8353 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 173.68 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8189 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9007 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7955 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.924 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4924 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -63.0127 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 25.3676 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.288 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 108.7677 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -162.8519 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2649 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8349 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4844 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4158 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 57.4396 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -178.9795 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,16) -65.9047 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 102.6483 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. 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 -2.743411 -1.098423 0.469038 2 6 0 -1.601928 -1.549443 -0.104572 3 6 0 -0.600432 -0.630986 -0.640874 4 6 0 -0.867099 0.796402 -0.525838 5 6 0 -2.097352 1.218174 0.129655 6 6 0 -3.000067 0.320075 0.593465 7 1 0 1.235543 -0.552651 -1.784610 8 1 0 -3.497998 -1.785218 0.852660 9 1 0 -1.399494 -2.614952 -0.203352 10 6 0 0.602945 -1.103969 -1.099481 11 6 0 0.090774 1.720548 -0.873509 12 1 0 -2.268486 2.291291 0.221470 13 1 0 -3.928312 0.631418 1.066708 14 1 0 0.003654 2.766289 -0.600054 15 8 0 1.449856 1.195200 0.511686 16 16 0 1.987329 -0.155282 0.616175 17 8 0 3.253727 -0.651696 0.185698 18 1 0 0.843241 -2.158193 -1.092830 19 1 0 0.885339 1.524230 -1.585177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354781 0.000000 3 C 2.458203 1.460882 0.000000 4 C 2.846171 2.494078 1.456633 0.000000 5 C 2.428826 2.821349 2.500775 1.456395 0.000000 6 C 1.446890 2.436626 2.861181 2.455459 1.355211 7 H 4.605309 3.444904 2.164503 2.797419 4.231834 8 H 1.090071 2.137046 3.458147 3.935308 3.391889 9 H 2.134966 1.089058 2.183128 3.467676 3.910339 10 C 3.695725 2.459625 1.371915 2.470123 3.767589 11 C 4.216828 3.761562 2.462031 1.375660 2.458986 12 H 3.431764 3.911757 3.473578 2.181066 1.090549 13 H 2.180264 3.397074 3.947694 3.454627 2.138870 14 H 4.860589 4.631300 3.450806 2.155034 2.709864 15 O 4.779750 4.150449 2.977756 2.569781 3.567795 16 S 4.826082 3.917388 2.915986 3.218331 4.336785 17 O 6.020424 4.946473 3.941851 4.425435 5.668651 18 H 4.052976 2.706674 2.149609 3.460690 4.641273 19 H 4.926047 4.222103 2.782837 2.173240 3.454094 6 7 8 9 10 6 C 0.000000 7 H 4.935310 0.000000 8 H 2.178847 5.557052 0.000000 9 H 3.436733 3.700930 2.491453 0.000000 10 C 4.227962 1.083298 4.592678 2.663809 0.000000 11 C 3.696841 2.703338 5.305595 4.633203 2.879458 12 H 2.135248 4.938682 4.304419 5.000684 4.638730 13 H 1.087443 6.016430 2.463964 4.306610 5.313778 14 H 4.053491 3.733107 5.923526 5.575298 3.948098 15 O 4.535895 2.893767 5.786226 4.811168 2.932456 16 S 5.010050 2.546930 5.727253 4.265228 2.400000 17 O 6.341968 2.822231 6.878626 5.065392 2.980416 18 H 4.874056 1.791710 4.771834 2.455537 1.081284 19 H 4.614418 2.115621 6.009088 4.925721 2.687578 11 12 13 14 15 11 C 0.000000 12 H 2.662862 0.000000 13 H 4.593876 2.494920 0.000000 14 H 1.084408 2.462345 4.774529 0.000000 15 O 2.010438 3.887378 5.436045 2.407444 0.000000 16 S 3.055293 4.924781 5.984704 3.734937 1.457257 17 O 4.093132 6.257578 7.348758 4.781527 2.602161 18 H 3.957138 5.586424 5.934075 5.019787 3.766656 19 H 1.084595 3.714696 5.567840 1.813986 2.196309 16 17 18 19 16 S 0.000000 17 O 1.426710 0.000000 18 H 2.870764 3.116827 0.000000 19 H 2.980116 3.671500 3.715430 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 2.743411 -1.098423 -0.469038 2 6 0 1.601928 -1.549443 0.104572 3 6 0 0.600432 -0.630986 0.640874 4 6 0 0.867099 0.796402 0.525838 5 6 0 2.097352 1.218174 -0.129655 6 6 0 3.000067 0.320075 -0.593465 7 1 0 -1.235543 -0.552651 1.784610 8 1 0 3.497998 -1.785218 -0.852660 9 1 0 1.399494 -2.614952 0.203352 10 6 0 -0.602945 -1.103969 1.099481 11 6 0 -0.090774 1.720548 0.873509 12 1 0 2.268486 2.291291 -0.221470 13 1 0 3.928312 0.631418 -1.066708 14 1 0 -0.003654 2.766289 0.600054 15 8 0 -1.449856 1.195200 -0.511686 16 16 0 -1.987329 -0.155282 -0.616175 17 8 0 -3.253727 -0.651696 -0.185698 18 1 0 -0.843241 -2.158193 1.092830 19 1 0 -0.885339 1.524230 1.585177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0125913 0.6905404 0.5924689 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.184295394302 -2.075718586795 -0.886353559184 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 3.027205156090 -2.928022910611 0.197612247901 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 1.134651958020 -1.192390753824 1.211076152420 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 1.638579502475 1.504981661673 0.993689616997 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 C5 Shell 5 SP 6 bf 17 - 20 3.963420730613 2.302015278927 -0.245012635027 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 C6 Shell 6 SP 6 bf 21 - 24 5.669304890778 0.604854163001 -1.121486512720 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 H7 Shell 7 S 6 bf 25 - 25 -2.334837981781 -1.044359126949 3.372423960742 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 H8 Shell 8 S 6 bf 26 - 26 6.610258193828 -3.373573017565 -1.611294077734 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 H9 Shell 9 S 6 bf 27 - 27 2.644660376582 -4.941543120426 0.384279395307 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 C10 Shell 10 SP 6 bf 28 - 31 -1.139400988626 -2.086199135049 2.077717785044 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 C11 Shell 11 SP 6 bf 32 - 35 -0.171538172717 3.251364472087 1.650692591343 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 H12 Shell 12 S 6 bf 36 - 36 4.286817081873 4.329912523972 -0.418517839918 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 H13 Shell 13 S 6 bf 37 - 37 7.423433713171 1.193207201654 -2.015786177026 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 H14 Shell 14 S 6 bf 38 - 38 -0.006905271746 5.227528571327 1.133937531675 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 O15 Shell 15 SP 6 bf 39 - 42 -2.739830924895 2.258600576000 -0.966946599299 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.755507647413 -0.293440571809 -1.164402193198 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 O17 Shell 17 SP 6 bf 52 - 55 -6.148653023790 -1.231527128448 -0.350918556692 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 H18 Shell 18 S 6 bf 56 - 56 -1.593494579406 -4.078393786892 2.065149216534 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 -1.673048410036 2.880377186948 2.995550208882 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 337.4180868836 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) = -0.355031343895E-02 A.U. after 22 cycles NFock= 21 Conv=0.76D-08 -V/T= 0.9999 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 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= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.62D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.83D-09 Max=5.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17052 -1.10101 -1.08283 -1.01668 -0.99033 Alpha occ. eigenvalues -- -0.90400 -0.84751 -0.77472 -0.75023 -0.71699 Alpha occ. eigenvalues -- -0.63545 -0.61222 -0.59194 -0.56520 -0.54680 Alpha occ. eigenvalues -- -0.54127 -0.52950 -0.51836 -0.51242 -0.49642 Alpha occ. eigenvalues -- -0.48093 -0.45679 -0.44729 -0.43497 -0.42967 Alpha occ. eigenvalues -- -0.39941 -0.37789 -0.34502 -0.31064 Alpha virt. eigenvalues -- -0.03533 -0.01715 0.02065 0.03131 0.04149 Alpha virt. eigenvalues -- 0.08926 0.10010 0.14087 0.14222 0.15896 Alpha virt. eigenvalues -- 0.16777 0.18107 0.18672 0.19129 0.20463 Alpha virt. eigenvalues -- 0.20634 0.20989 0.21163 0.21426 0.22149 Alpha virt. eigenvalues -- 0.22324 0.22466 0.23698 0.27524 0.28482 Alpha virt. eigenvalues -- 0.29036 0.29632 0.32713 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17052 -1.10101 -1.08283 -1.01668 -0.99033 1 1 C 1S 0.00672 0.27157 -0.19561 0.37668 -0.14200 2 1PX -0.00463 -0.07945 0.04669 -0.01843 0.09301 3 1PY 0.00184 0.05812 -0.03861 0.06069 0.10512 4 1PZ 0.00200 0.04001 -0.02422 0.00979 -0.04605 5 2 C 1S 0.01759 0.29523 -0.18391 0.15744 -0.36700 6 1PX -0.00927 0.00435 -0.02413 0.15989 0.04981 7 1PY 0.00754 0.10717 -0.05854 0.02019 -0.01232 8 1PZ 0.00307 -0.00246 0.01011 -0.07918 -0.02428 9 3 C 1S 0.06088 0.37297 -0.14811 -0.26512 -0.32697 10 1PX -0.02726 0.03607 -0.05378 0.15131 0.04134 11 1PY 0.00748 0.04712 -0.00041 -0.07072 0.18951 12 1PZ -0.00136 -0.03214 0.02122 -0.06514 -0.00491 13 4 C 1S 0.04326 0.37624 -0.13376 -0.29924 0.26808 14 1PX -0.02024 0.00882 -0.05663 0.17281 0.04851 15 1PY -0.01095 -0.05475 0.03372 -0.02654 0.20880 16 1PZ 0.00162 -0.02339 0.01852 -0.07383 -0.03527 17 5 C 1S 0.01054 0.29763 -0.17755 0.12140 0.39321 18 1PX -0.00651 -0.03370 -0.00564 0.14296 -0.02200 19 1PY -0.00443 -0.09701 0.06338 -0.08635 0.00370 20 1PZ 0.00226 0.01593 0.00046 -0.07156 0.01143 21 6 C 1S 0.00564 0.26652 -0.19050 0.35386 0.20040 22 1PX -0.00409 -0.09472 0.05652 -0.03572 -0.05551 23 1PY -0.00082 -0.02123 0.01817 -0.06309 0.12981 24 1PZ 0.00173 0.04786 -0.02937 0.01832 0.02894 25 7 H 1S 0.05113 0.06323 -0.01225 -0.13411 -0.09721 26 8 H 1S 0.00115 0.07797 -0.06031 0.14537 -0.05805 27 9 H 1S 0.00668 0.08987 -0.05654 0.04236 -0.16921 28 10 C 1S 0.08317 0.17251 -0.04848 -0.29251 -0.31273 29 1PX -0.01452 0.08827 -0.03028 -0.06954 -0.10604 30 1PY 0.02662 0.04815 0.00246 -0.06647 0.00949 31 1PZ -0.02419 -0.03440 0.00897 0.01737 0.04122 32 11 C 1S 0.03775 0.20530 -0.01343 -0.36023 0.29279 33 1PX -0.00860 0.05309 -0.04572 -0.05249 0.08757 34 1PY -0.02384 -0.07830 0.00657 0.08608 -0.01018 35 1PZ -0.00511 -0.03045 -0.00609 0.00477 -0.03610 36 12 H 1S 0.00295 0.09292 -0.05365 0.02517 0.18139 37 13 H 1S 0.00087 0.07544 -0.05787 0.13448 0.08090 38 14 H 1S 0.00865 0.06915 -0.00477 -0.12760 0.13985 39 15 O 1S 0.39618 0.24237 0.57786 0.14467 0.03210 40 1PX -0.10527 0.01456 -0.05178 -0.06968 0.02168 41 1PY -0.20988 -0.06605 -0.16960 -0.05161 0.01748 42 1PZ 0.00892 0.01529 -0.01422 -0.05329 0.01934 43 16 S 1S 0.62265 -0.02217 0.04971 0.03740 -0.00962 44 1PX -0.15837 0.18106 0.26848 -0.00466 -0.03726 45 1PY 0.11483 0.13017 0.30908 0.08869 0.01622 46 1PZ 0.12446 -0.01035 -0.04422 -0.04297 -0.01240 47 1D 0 -0.05521 0.00168 -0.01133 -0.01096 -0.00262 48 1D+1 -0.02856 0.01877 0.02621 -0.00234 -0.00436 49 1D-1 -0.00802 0.00938 0.01661 0.00111 0.00205 50 1D+2 0.00718 -0.03124 -0.06798 -0.01774 0.00371 51 1D-2 0.07646 -0.00434 0.00912 0.01034 0.00576 52 17 O 1S 0.48779 -0.28501 -0.46273 -0.03836 0.04936 53 1PX 0.23844 -0.08359 -0.12470 -0.01050 0.00355 54 1PY 0.12026 -0.02733 -0.02277 0.01163 0.00925 55 1PZ -0.06756 0.03633 0.04732 -0.00848 -0.00825 56 18 H 1S 0.02998 0.05242 -0.02375 -0.09758 -0.13977 57 19 H 1S 0.02987 0.08143 0.01005 -0.15858 0.08902 6 7 8 9 10 O O O O O Eigenvalues -- -0.90400 -0.84751 -0.77472 -0.75023 -0.71699 1 1 C 1S 0.31509 0.25688 0.11422 0.12894 -0.20325 2 1PX -0.07850 0.18195 0.14358 -0.00403 -0.05630 3 1PY -0.16092 0.09788 0.16794 -0.11868 0.13237 4 1PZ 0.03908 -0.09381 -0.07061 -0.00083 0.02823 5 2 C 1S 0.26629 -0.21127 -0.29878 -0.02182 0.13318 6 1PX 0.18121 0.11262 0.03036 0.15019 -0.20537 7 1PY -0.02953 -0.04747 0.19724 -0.05549 0.03323 8 1PZ -0.08991 -0.06229 -0.01089 -0.08361 0.10213 9 3 C 1S -0.15902 -0.15900 0.18802 -0.16591 0.14088 10 1PX 0.14377 -0.23960 0.01286 -0.05183 0.11304 11 1PY 0.04285 -0.04312 0.32317 0.06565 -0.11389 12 1PZ -0.05949 0.10738 0.00543 0.00229 -0.07537 13 4 C 1S 0.09308 -0.20994 0.23504 0.11377 -0.16837 14 1PX -0.14965 -0.18218 -0.09595 0.07593 -0.12726 15 1PY 0.13256 0.10131 -0.27740 0.10590 -0.06965 16 1PZ 0.06497 0.08376 0.05825 -0.02809 0.07216 17 5 C 1S -0.29873 -0.16622 -0.28004 0.08582 -0.11162 18 1PX -0.13807 0.16421 -0.07063 -0.13438 0.20859 19 1PY 0.04439 -0.01940 -0.18640 0.06466 -0.06102 20 1PZ 0.06804 -0.08899 0.03941 0.07302 -0.10851 21 6 C 1S -0.24346 0.31768 0.09045 -0.15506 0.20015 22 1PX 0.04210 0.12914 0.06647 -0.04906 0.07535 23 1PY -0.20937 -0.12644 -0.22997 -0.05051 0.11560 24 1PZ -0.02306 -0.06831 -0.03338 0.02539 -0.03918 25 7 H 1S -0.12608 0.21323 -0.07160 0.10343 -0.18420 26 8 H 1S 0.15951 0.17218 0.06298 0.10160 -0.17475 27 9 H 1S 0.11154 -0.08113 -0.25470 0.00139 0.06950 28 10 C 1S -0.32211 0.33550 -0.16542 0.09822 -0.24710 29 1PX -0.04138 -0.08816 0.06527 -0.15509 0.12819 30 1PY -0.00190 0.00696 0.15689 -0.00214 0.03325 31 1PZ 0.01267 0.05253 -0.02868 0.01554 -0.11297 32 11 C 1S 0.38231 0.25458 -0.15268 -0.07853 0.21858 33 1PX 0.01139 -0.10278 0.04441 0.13813 -0.12480 34 1PY 0.00531 0.03902 -0.18518 -0.04400 0.09357 35 1PZ 0.00084 0.05585 0.00183 -0.00347 0.10817 36 12 H 1S -0.12383 -0.06449 -0.24674 0.06081 -0.06238 37 13 H 1S -0.11676 0.20257 0.04488 -0.11051 0.16143 38 14 H 1S 0.17723 0.12512 -0.17675 -0.05872 0.13561 39 15 O 1S 0.05072 -0.03838 -0.06737 -0.43020 -0.26886 40 1PX 0.04021 0.04984 -0.01706 -0.09655 -0.04943 41 1PY 0.04165 0.02331 -0.05638 -0.25884 -0.13911 42 1PZ 0.04214 0.07223 -0.02716 -0.05328 0.02150 43 16 S 1S -0.04061 0.00767 0.03744 0.43578 0.28475 44 1PX -0.04121 0.04134 0.00277 0.07438 0.00221 45 1PY 0.01353 -0.04873 0.01474 -0.03166 -0.00144 46 1PZ -0.01210 0.06422 -0.02101 -0.00739 -0.03859 47 1D 0 -0.00213 0.01099 -0.00309 0.00752 0.00032 48 1D+1 -0.00437 0.00646 -0.00022 0.00642 0.00159 49 1D-1 0.00404 0.00189 0.00014 -0.00296 0.00662 50 1D+2 0.00656 0.00540 0.00057 -0.00938 0.00307 51 1D-2 0.00518 -0.00890 0.00374 -0.00738 -0.00235 52 17 O 1S 0.06841 -0.03696 -0.02036 -0.43045 -0.26639 53 1PX -0.00688 0.01445 0.00668 0.19916 0.14158 54 1PY 0.00713 -0.01308 0.01017 0.05865 0.06653 55 1PZ -0.00752 0.02443 -0.01341 -0.05147 -0.07051 56 18 H 1S -0.14184 0.16205 -0.17481 0.06957 -0.15432 57 19 H 1S 0.16548 0.18641 -0.07721 -0.08927 0.18317 11 12 13 14 15 O O O O O Eigenvalues -- -0.63545 -0.61222 -0.59194 -0.56520 -0.54680 1 1 C 1S 0.03030 -0.03075 0.18233 0.00329 -0.02918 2 1PX 0.27630 -0.11820 0.11830 0.01268 0.10953 3 1PY -0.17845 -0.27835 -0.12915 -0.00103 -0.09824 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1.06440 25 7 H 1S 0.82392 26 8 H 1S 0.85951 27 9 H 1S 0.84005 28 10 C 1S 1.12767 29 1PX 1.08568 30 1PY 1.17130 31 1PZ 1.16149 32 11 C 1S 1.13779 33 1PX 0.95375 34 1PY 1.06830 35 1PZ 0.91148 36 12 H 1S 0.85817 37 13 H 1S 0.84604 38 14 H 1S 0.85312 39 15 O 1S 1.88476 40 1PX 1.61513 41 1PY 1.50700 42 1PZ 1.62165 43 16 S 1S 1.88326 44 1PX 0.80130 45 1PY 0.82686 46 1PZ 0.82447 47 1D 0 0.07419 48 1D+1 0.05223 49 1D-1 0.04555 50 1D+2 0.09535 51 1D-2 0.20558 52 17 O 1S 1.87457 53 1PX 1.49352 54 1PY 1.62019 55 1PZ 1.63658 56 18 H 1S 0.82480 57 19 H 1S 0.85524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055622 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260105 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.794114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159169 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.065269 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225217 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823918 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859507 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840049 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.546144 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.071319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858175 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846038 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853119 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628538 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808803 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624855 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824800 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.855240 Mulliken charges: 1 1 C -0.055622 2 C -0.260105 3 C 0.205886 4 C -0.159169 5 C -0.065269 6 C -0.225217 7 H 0.176082 8 H 0.140493 9 H 0.159951 10 C -0.546144 11 C -0.071319 12 H 0.141825 13 H 0.153962 14 H 0.146881 15 O -0.628538 16 S 1.191197 17 O -0.624855 18 H 0.175200 19 H 0.144760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084871 2 C -0.100154 3 C 0.205886 4 C -0.159169 5 C 0.076556 6 C -0.071254 10 C -0.194862 11 C 0.220322 15 O -0.628538 16 S 1.191197 17 O -0.624855 APT charges: 1 1 C -0.055622 2 C -0.260105 3 C 0.205886 4 C -0.159169 5 C -0.065269 6 C -0.225217 7 H 0.176082 8 H 0.140493 9 H 0.159951 10 C -0.546144 11 C -0.071319 12 H 0.141825 13 H 0.153962 14 H 0.146881 15 O -0.628538 16 S 1.191197 17 O -0.624855 18 H 0.175200 19 H 0.144760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084871 2 C -0.100154 3 C 0.205886 4 C -0.159169 5 C 0.076556 6 C -0.071254 10 C -0.194862 11 C 0.220322 15 O -0.628538 16 S 1.191197 17 O -0.624855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4956 Y= 0.7042 Z= -0.5228 Tot= 2.6452 N-N= 3.374180868836D+02 E-N=-6.033569920386D+02 KE=-3.431228169974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170518 -0.901388 2 O -1.101008 -1.064269 3 O -1.082832 -0.910275 4 O -1.016679 -1.014012 5 O -0.990332 -1.003191 6 O -0.903999 -0.908454 7 O -0.847507 -0.860435 8 O -0.774718 -0.776584 9 O -0.750229 -0.651328 10 O -0.716992 -0.689628 11 O -0.635454 -0.620723 12 O -0.612225 -0.578327 13 O -0.591936 -0.608754 14 O -0.565200 -0.451723 15 O -0.546802 -0.407431 16 O -0.541266 -0.435934 17 O -0.529502 -0.525386 18 O -0.518359 -0.431770 19 O -0.512415 -0.528726 20 O -0.496421 -0.472646 21 O -0.480930 -0.444409 22 O -0.456786 -0.437522 23 O -0.447285 -0.339546 24 O -0.434971 -0.429100 25 O -0.429667 -0.288522 26 O -0.399414 -0.384430 27 O -0.377892 -0.365327 28 O -0.345019 -0.287160 29 O -0.310642 -0.339139 30 V -0.035328 -0.290461 31 V -0.017152 -0.168707 32 V 0.020654 -0.144996 33 V 0.031312 -0.252861 34 V 0.041489 -0.205371 35 V 0.089260 -0.179733 36 V 0.100103 -0.096191 37 V 0.140869 -0.213745 38 V 0.142224 -0.210219 39 V 0.158960 -0.224259 40 V 0.167769 -0.197442 41 V 0.181066 -0.221768 42 V 0.186717 -0.205351 43 V 0.191293 -0.215230 44 V 0.204633 -0.219535 45 V 0.206344 -0.236876 46 V 0.209886 -0.256490 47 V 0.211630 -0.242603 48 V 0.214263 -0.238665 49 V 0.221493 -0.221226 50 V 0.223236 -0.212078 51 V 0.224659 -0.223812 52 V 0.236976 -0.256505 53 V 0.275237 -0.062901 54 V 0.284819 -0.119579 55 V 0.290360 -0.096726 56 V 0.296318 -0.102155 57 V 0.327132 -0.035652 Total kinetic energy from orbitals=-3.431228169974D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.267 15.548 106.876 -17.653 -1.705 38.641 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010257 -0.000005870 -0.000000244 2 6 -0.000011592 0.000011234 0.000007602 3 6 -0.000012955 0.000021795 0.000003454 4 6 -0.000027232 0.000011179 0.000008339 5 6 0.000007646 -0.000028335 -0.000008646 6 6 0.000003365 0.000014182 -0.000007312 7 1 0.000004357 -0.000010933 -0.000000794 8 1 -0.000003273 0.000002959 -0.000001808 9 1 0.000004696 -0.000003966 -0.000002036 10 6 0.002289217 0.001567613 0.002828456 11 6 0.000195253 -0.000067694 0.000215508 12 1 0.000010552 0.000004665 0.000008767 13 1 0.000001204 -0.000004037 -0.000002089 14 1 -0.000001319 -0.000008663 -0.000003149 15 8 -0.000217819 0.000081635 -0.000206341 16 16 -0.002227622 -0.001577692 -0.002853859 17 8 -0.000037307 0.000011985 0.000020057 18 1 0.000008397 -0.000011432 -0.000004746 19 1 0.000004176 -0.000008626 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853859 RMS 0.000743225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010789572 RMS 0.002150942 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07771 0.00688 0.00828 0.00894 0.01114 Eigenvalues --- 0.01652 0.01982 0.02270 0.02290 0.02446 Eigenvalues --- 0.02532 0.02793 0.03046 0.03274 0.04271 Eigenvalues --- 0.04934 0.06407 0.07026 0.07898 0.08431 Eigenvalues --- 0.10273 0.10703 0.10906 0.10952 0.11176 Eigenvalues --- 0.11212 0.14173 0.14838 0.15020 0.16476 Eigenvalues --- 0.19891 0.23750 0.25837 0.26250 0.26377 Eigenvalues --- 0.26675 0.27395 0.27504 0.27941 0.28057 Eigenvalues --- 0.29374 0.40491 0.41554 0.42531 0.45469 Eigenvalues --- 0.49584 0.61898 0.63825 0.67067 0.70784 Eigenvalues --- 0.85794 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71642 -0.31029 -0.26140 0.20772 0.19012 A29 R7 D30 R9 R6 1 -0.16282 0.15240 0.14439 0.13675 -0.13333 RFO step: Lambda0=6.977795844D-04 Lambda=-1.07607432D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02550364 RMS(Int)= 0.00031755 Iteration 2 RMS(Cart)= 0.00044094 RMS(Int)= 0.00013594 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56016 0.00028 0.00000 -0.00106 -0.00106 2.55910 R2 2.73423 0.00048 0.00000 0.00219 0.00219 2.73642 R3 2.05994 0.00000 0.00000 0.00018 0.00018 2.06011 R4 2.76067 -0.00018 0.00000 0.00050 0.00050 2.76117 R5 2.05802 0.00000 0.00000 0.00040 0.00040 2.05842 R6 2.75264 -0.00182 0.00000 0.00535 0.00535 2.75799 R7 2.59254 0.00054 0.00000 -0.00003 -0.00003 2.59251 R8 2.75219 -0.00031 0.00000 0.00474 0.00474 2.75693 R9 2.59962 -0.00193 0.00000 -0.01032 -0.01032 2.58930 R10 2.56098 0.00019 0.00000 -0.00210 -0.00210 2.55887 R11 2.06084 0.00000 0.00000 0.00018 0.00018 2.06102 R12 2.05497 0.00000 0.00000 0.00046 0.00046 2.05543 R13 2.04714 0.00000 0.00000 0.00345 0.00345 2.05059 R14 2.04333 0.00001 0.00000 0.00242 0.00242 2.04575 R15 2.04924 -0.00001 0.00000 -0.00149 -0.00149 2.04774 R16 3.79918 -0.00339 0.00000 0.12745 0.12745 3.92662 R17 2.04959 0.00001 0.00000 -0.00159 -0.00159 2.04800 R18 2.75382 0.00041 0.00000 -0.00686 -0.00686 2.74695 R19 2.69609 -0.00004 0.00000 0.00237 0.00237 2.69846 A1 2.10859 0.00008 0.00000 0.00016 0.00016 2.10875 A2 2.12058 -0.00004 0.00000 0.00056 0.00056 2.12115 A3 2.05401 -0.00004 0.00000 -0.00072 -0.00072 2.05329 A4 2.12203 -0.00055 0.00000 0.00055 0.00055 2.12258 A5 2.11850 0.00029 0.00000 -0.00005 -0.00005 2.11845 A6 2.04247 0.00026 0.00000 -0.00049 -0.00049 2.04199 A7 2.05057 0.00028 0.00000 0.00040 0.00040 2.05098 A8 2.10283 0.00197 0.00000 -0.00004 -0.00004 2.10279 A9 2.12330 -0.00239 0.00000 -0.00066 -0.00066 2.12264 A10 2.06460 0.00092 0.00000 -0.00252 -0.00252 2.06207 A11 2.10699 -0.00516 0.00000 0.00348 0.00347 2.11046 A12 2.10294 0.00411 0.00000 -0.00029 -0.00030 2.10264 A13 2.12327 -0.00077 0.00000 0.00067 0.00068 2.12395 A14 2.04364 0.00037 0.00000 -0.00176 -0.00176 2.04188 A15 2.11620 0.00039 0.00000 0.00110 0.00110 2.11730 A16 2.09683 0.00000 0.00000 0.00077 0.00077 2.09760 A17 2.05955 0.00000 0.00000 -0.00118 -0.00118 2.05837 A18 2.12680 0.00000 0.00000 0.00041 0.00041 2.12721 A19 2.15098 0.00001 0.00000 -0.00432 -0.00442 2.14656 A20 2.12823 0.00000 0.00000 -0.00169 -0.00179 2.12644 A21 1.95013 -0.00001 0.00000 -0.00203 -0.00214 1.94800 A22 2.12723 0.00113 0.00000 0.00435 0.00411 2.13133 A23 1.69213 -0.00838 0.00000 -0.02138 -0.02123 1.67089 A24 2.15836 -0.00047 0.00000 0.00677 0.00596 2.16432 A25 1.70374 0.00654 0.00000 0.02228 0.02231 1.72606 A26 1.98108 -0.00019 0.00000 -0.00222 -0.00238 1.97870 A27 1.48023 0.00014 0.00000 -0.04589 -0.04577 1.43445 A28 2.14230 -0.01079 0.00000 -0.01369 -0.01369 2.12861 A29 2.25003 0.00001 0.00000 -0.00317 -0.00317 2.24686 D1 -0.02045 -0.00043 0.00000 0.00026 0.00026 -0.02019 D2 -3.14115 -0.00082 0.00000 -0.00022 -0.00022 -3.14137 D3 3.12213 0.00008 0.00000 0.00020 0.00020 3.12233 D4 0.00143 -0.00031 0.00000 -0.00028 -0.00028 0.00115 D5 0.00446 0.00033 0.00000 0.00057 0.00057 0.00503 D6 -3.13546 0.00041 0.00000 0.00082 0.00082 -3.13463 D7 -3.13809 -0.00016 0.00000 0.00063 0.00063 -3.13746 D8 0.00518 -0.00007 0.00000 0.00088 0.00088 0.00606 D9 0.00982 -0.00024 0.00000 -0.00025 -0.00025 0.00957 D10 3.03137 -0.00168 0.00000 -0.00302 -0.00302 3.02835 D11 3.13139 0.00013 0.00000 0.00021 0.00021 3.13161 D12 -0.13024 -0.00131 0.00000 -0.00256 -0.00256 -0.13280 D13 0.01552 0.00099 0.00000 -0.00058 -0.00058 0.01494 D14 3.01674 0.00026 0.00000 0.00476 0.00476 3.02149 D15 -3.00453 0.00213 0.00000 0.00218 0.00218 -3.00235 D16 -0.00331 0.00140 0.00000 0.00751 0.00752 0.00420 D17 2.78091 0.00065 0.00000 -0.00945 -0.00943 2.77148 D18 0.01483 0.00065 0.00000 0.01803 0.01801 0.03284 D19 -0.48582 -0.00065 0.00000 -0.01226 -0.01224 -0.49806 D20 3.03129 -0.00065 0.00000 0.01522 0.01520 3.04649 D21 -0.03175 -0.00112 0.00000 0.00143 0.00143 -0.03032 D22 3.12241 -0.00074 0.00000 0.00031 0.00031 3.12272 D23 -3.03330 0.00038 0.00000 -0.00421 -0.00420 -3.03750 D24 0.12085 0.00075 0.00000 -0.00532 -0.00531 0.11553 D25 -2.90584 0.00325 0.00000 0.00850 0.00853 -2.89731 D26 -1.09978 0.00586 0.00000 0.02234 0.02237 -1.07741 D27 0.44275 0.00042 0.00000 -0.04647 -0.04654 0.39621 D28 0.09229 0.00222 0.00000 0.01378 0.01382 0.10611 D29 1.89835 0.00484 0.00000 0.02762 0.02766 1.92601 D30 -2.84230 -0.00060 0.00000 -0.04119 -0.04125 -2.88356 D31 0.02208 0.00045 0.00000 -0.00139 -0.00139 0.02068 D32 -3.12126 0.00036 0.00000 -0.00166 -0.00166 -3.12292 D33 -3.13259 0.00006 0.00000 -0.00025 -0.00025 -3.13284 D34 0.00726 -0.00003 0.00000 -0.00052 -0.00052 0.00674 D35 1.00251 -0.00051 0.00000 -0.01069 -0.01012 0.99239 D36 -3.12378 0.00017 0.00000 -0.00610 -0.00600 -3.12979 D37 -1.15025 -0.00028 0.00000 -0.01417 -0.01482 -1.16508 D38 1.79155 0.00001 0.00000 0.02529 0.02529 1.81684 Item Value Threshold Converged? Maximum Force 0.010790 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.109836 0.001800 NO RMS Displacement 0.025708 0.001200 NO Predicted change in Energy=-1.958767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735262 -1.097900 0.474388 2 6 0 -1.589634 -1.542845 -0.094357 3 6 0 -0.594655 -0.619974 -0.635907 4 6 0 -0.873187 0.808871 -0.531721 5 6 0 -2.111085 1.223047 0.119792 6 6 0 -3.004791 0.320250 0.588652 7 1 0 1.238210 -0.534618 -1.782212 8 1 0 -3.484806 -1.788080 0.862065 9 1 0 -1.377751 -2.607441 -0.185160 10 6 0 0.614506 -1.086071 -1.086232 11 6 0 0.069228 1.737685 -0.887530 12 1 0 -2.291607 2.295383 0.203502 13 1 0 -3.936525 0.625536 1.059535 14 1 0 -0.021223 2.783036 -0.616803 15 8 0 1.475595 1.159538 0.528613 16 16 0 1.980643 -0.201641 0.600342 17 8 0 3.243860 -0.709819 0.170086 18 1 0 0.856674 -2.141197 -1.083562 19 1 0 0.889638 1.539053 -1.567234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354220 0.000000 3 C 2.458326 1.461146 0.000000 4 C 2.848746 2.497028 1.459463 0.000000 5 C 2.429429 2.822751 2.503471 1.458904 0.000000 6 C 1.448051 2.437272 2.862223 2.457178 1.354098 7 H 4.604130 3.444137 2.163491 2.797622 4.233767 8 H 1.090165 2.136951 3.458521 3.937937 3.391897 9 H 2.134609 1.089268 2.183217 3.470717 3.911957 10 C 3.695486 2.459815 1.371900 2.472148 3.770326 11 C 4.214324 3.760695 2.462238 1.370198 2.456281 12 H 3.432867 3.913244 3.476142 2.182243 1.090643 13 H 2.180748 3.397240 3.948914 3.456841 2.138310 14 H 4.859873 4.630994 3.451039 2.151838 2.709919 15 O 4.778105 4.133593 2.967947 2.600779 3.610463 16 S 4.801968 3.876636 2.887122 3.232189 4.359231 17 O 5.999425 4.911876 3.923250 4.443988 5.693323 18 H 4.051874 2.705730 2.149621 3.464080 4.644759 19 H 4.925610 4.220692 2.780628 2.170945 3.456914 6 7 8 9 10 6 C 0.000000 7 H 4.935064 0.000000 8 H 2.179501 5.556100 0.000000 9 H 3.437647 3.700057 2.491528 0.000000 10 C 4.228745 1.085124 4.592716 2.663754 0.000000 11 C 3.692943 2.707460 5.303137 4.633270 2.882778 12 H 2.134976 4.940807 4.304893 5.002387 4.641458 13 H 1.087685 6.016591 2.463451 4.306824 5.314678 14 H 4.052174 3.735128 5.922715 5.575278 3.948987 15 O 4.558714 2.875140 5.779725 4.779246 2.896887 16 S 5.012689 2.517667 5.697053 4.205199 2.343731 17 O 6.346801 2.804424 6.849557 5.008639 2.938265 18 H 4.875032 1.792980 4.770598 2.452992 1.082563 19 H 4.615181 2.113724 6.008915 4.923879 2.682971 11 12 13 14 15 11 C 0.000000 12 H 2.659872 0.000000 13 H 4.590643 2.495383 0.000000 14 H 1.083620 2.462793 4.774359 0.000000 15 O 2.077880 3.948120 5.464255 2.487607 0.000000 16 S 3.102943 4.964346 5.992325 3.794365 1.453625 17 O 4.145734 6.298710 7.357460 4.845616 2.598037 18 H 3.962856 5.590299 5.934850 5.023608 3.725187 19 H 1.083754 3.718583 5.570123 1.811210 2.209061 16 17 18 19 16 S 0.000000 17 O 1.427965 0.000000 18 H 2.803697 3.052725 0.000000 19 H 2.986417 3.690266 3.712043 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 2.717300 -1.140987 -0.449811 2 6 0 1.563480 -1.555488 0.125339 3 6 0 0.583045 -0.605670 0.646435 4 6 0 0.885438 0.816009 0.514449 5 6 0 2.131143 1.196577 -0.142657 6 6 0 3.010531 0.269949 -0.591680 7 1 0 -1.250090 -0.467172 1.787106 8 1 0 3.455937 -1.851066 -0.822184 9 1 0 1.333798 -2.614411 0.236845 10 6 0 -0.634450 -1.042619 1.103481 11 6 0 -0.042028 1.767204 0.849828 12 1 0 2.329586 2.263898 -0.247286 13 1 0 3.948002 0.550329 -1.066647 14 1 0 0.066225 2.805319 0.558572 15 8 0 -1.455399 1.184372 -0.557395 16 16 0 -1.982854 -0.169411 -0.603091 17 8 0 -3.255061 -0.647932 -0.165383 18 1 0 -0.894098 -2.093433 1.121282 19 1 0 -0.866773 1.595752 1.531681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131508 0.6913638 0.5923099 Standard basis: VSTO-6G (5D, 7F) 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 337.3774150322 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012381 0.000080 0.005088 Ang= 1.53 deg. 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) = -0.372463914965E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071569 0.000102929 0.000035795 2 6 0.000111789 0.000031432 -0.000087666 3 6 -0.000401545 0.000150556 0.000040213 4 6 -0.000478924 -0.000455368 0.000225692 5 6 0.000132873 0.000009976 -0.000120595 6 6 -0.000049775 -0.000132474 0.000024739 7 1 -0.000062542 -0.000009890 -0.000159374 8 1 0.000001452 -0.000000813 0.000000415 9 1 -0.000002560 0.000001495 0.000001151 10 6 0.000274927 -0.000026750 0.000037732 11 6 0.000566599 0.000098589 0.000259356 12 1 -0.000000216 -0.000001844 0.000002944 13 1 0.000005075 0.000000138 0.000002324 14 1 -0.000102695 0.000141577 -0.000147755 15 8 -0.000147489 0.000524731 -0.000135174 16 16 0.000154645 -0.000345616 0.000233689 17 8 0.000081113 -0.000013553 -0.000024796 18 1 -0.000064509 -0.000088899 -0.000109482 19 1 0.000053351 0.000013784 -0.000079208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566599 RMS 0.000181418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000673296 RMS 0.000169750 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07883 0.00687 0.00824 0.00894 0.01114 Eigenvalues --- 0.01665 0.01957 0.02275 0.02284 0.02448 Eigenvalues --- 0.02604 0.02784 0.03048 0.03265 0.04272 Eigenvalues --- 0.04935 0.06406 0.07025 0.07900 0.08436 Eigenvalues --- 0.10275 0.10708 0.10936 0.10971 0.11182 Eigenvalues --- 0.11213 0.14172 0.14838 0.15019 0.16476 Eigenvalues --- 0.19902 0.23772 0.25841 0.26250 0.26377 Eigenvalues --- 0.26675 0.27396 0.27504 0.27942 0.28057 Eigenvalues --- 0.29365 0.40491 0.41557 0.42539 0.45468 Eigenvalues --- 0.49611 0.61944 0.63825 0.67079 0.70789 Eigenvalues --- 0.86105 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71818 -0.30734 -0.25736 0.20554 0.19309 A29 R7 D30 D26 R9 1 -0.16136 0.15157 0.14509 0.13553 0.13445 RFO step: Lambda0=3.553975170D-11 Lambda=-7.29403826D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238199 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 0.00005 0.00000 0.00010 0.00010 2.55920 R2 2.73642 -0.00012 0.00000 -0.00013 -0.00013 2.73629 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76117 -0.00008 0.00000 -0.00012 -0.00012 2.76105 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75799 -0.00006 0.00000 -0.00025 -0.00025 2.75773 R7 2.59251 0.00025 0.00000 -0.00003 -0.00003 2.59248 R8 2.75693 -0.00009 0.00000 -0.00045 -0.00045 2.75648 R9 2.58930 0.00067 0.00000 0.00079 0.00079 2.59008 R10 2.55887 0.00007 0.00000 0.00018 0.00018 2.55906 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05059 0.00006 0.00000 -0.00010 -0.00010 2.05049 R14 2.04575 0.00007 0.00000 0.00006 0.00006 2.04581 R15 2.04774 0.00011 0.00000 0.00030 0.00030 2.04805 R16 3.92662 0.00006 0.00000 -0.00254 -0.00254 3.92408 R17 2.04800 0.00009 0.00000 0.00036 0.00036 2.04836 R18 2.74695 0.00043 0.00000 0.00076 0.00076 2.74771 R19 2.69846 0.00008 0.00000 -0.00017 -0.00017 2.69829 A1 2.10875 -0.00002 0.00000 0.00004 0.00004 2.10879 A2 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12108 A3 2.05329 0.00001 0.00000 0.00003 0.00003 2.05332 A4 2.12258 0.00002 0.00000 -0.00012 -0.00012 2.12246 A5 2.11845 -0.00002 0.00000 0.00000 0.00000 2.11846 A6 2.04199 -0.00001 0.00000 0.00011 0.00011 2.04210 A7 2.05098 0.00001 0.00000 -0.00001 -0.00001 2.05097 A8 2.10279 -0.00008 0.00000 0.00031 0.00031 2.10310 A9 2.12264 0.00008 0.00000 -0.00019 -0.00019 2.12245 A10 2.06207 -0.00002 0.00000 0.00025 0.00025 2.06232 A11 2.11046 0.00023 0.00000 -0.00040 -0.00040 2.11006 A12 2.10264 -0.00020 0.00000 0.00038 0.00038 2.10302 A13 2.12395 0.00004 0.00000 -0.00012 -0.00012 2.12382 A14 2.04188 -0.00002 0.00000 0.00018 0.00018 2.04206 A15 2.11730 -0.00002 0.00000 -0.00005 -0.00005 2.11725 A16 2.09760 -0.00003 0.00000 -0.00003 -0.00003 2.09758 A17 2.05837 0.00001 0.00000 0.00007 0.00007 2.05844 A18 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A19 2.14656 -0.00006 0.00000 0.00002 0.00002 2.14658 A20 2.12644 -0.00005 0.00000 -0.00014 -0.00014 2.12630 A21 1.94800 0.00002 0.00000 -0.00003 -0.00003 1.94796 A22 2.13133 -0.00006 0.00000 0.00005 0.00004 2.13137 A23 1.67089 0.00064 0.00000 0.00233 0.00233 1.67322 A24 2.16432 0.00003 0.00000 -0.00005 -0.00005 2.16427 A25 1.72606 -0.00037 0.00000 0.00232 0.00232 1.72838 A26 1.97870 -0.00001 0.00000 -0.00059 -0.00059 1.97811 A27 1.43445 -0.00003 0.00000 -0.00071 -0.00071 1.43374 A28 2.12861 0.00059 0.00000 -0.00054 -0.00054 2.12807 A29 2.24686 -0.00004 0.00000 -0.00006 -0.00006 2.24680 D1 -0.02019 0.00004 0.00000 0.00006 0.00006 -0.02013 D2 -3.14137 0.00007 0.00000 0.00002 0.00002 -3.14135 D3 3.12233 -0.00001 0.00000 0.00000 0.00000 3.12233 D4 0.00115 0.00003 0.00000 -0.00004 -0.00004 0.00112 D5 0.00503 -0.00003 0.00000 -0.00014 -0.00014 0.00488 D6 -3.13463 -0.00003 0.00000 -0.00012 -0.00012 -3.13476 D7 -3.13746 0.00001 0.00000 -0.00009 -0.00009 -3.13755 D8 0.00606 0.00001 0.00000 -0.00007 -0.00007 0.00599 D9 0.00957 0.00002 0.00000 0.00040 0.00040 0.00997 D10 3.02835 0.00014 0.00000 0.00138 0.00138 3.02972 D11 3.13161 -0.00001 0.00000 0.00044 0.00044 3.13204 D12 -0.13280 0.00011 0.00000 0.00141 0.00141 -0.13139 D13 0.01494 -0.00008 0.00000 -0.00075 -0.00075 0.01419 D14 3.02149 0.00001 0.00000 0.00119 0.00119 3.02269 D15 -3.00235 -0.00019 0.00000 -0.00178 -0.00178 -3.00413 D16 0.00420 -0.00010 0.00000 0.00017 0.00017 0.00437 D17 2.77148 -0.00020 0.00000 0.00044 0.00044 2.77192 D18 0.03284 0.00006 0.00000 0.00092 0.00092 0.03376 D19 -0.49806 -0.00008 0.00000 0.00148 0.00148 -0.49658 D20 3.04649 0.00018 0.00000 0.00195 0.00195 3.04844 D21 -0.03032 0.00010 0.00000 0.00070 0.00070 -0.02962 D22 3.12272 0.00006 0.00000 0.00040 0.00040 3.12312 D23 -3.03750 -0.00003 0.00000 -0.00117 -0.00117 -3.03868 D24 0.11553 -0.00006 0.00000 -0.00147 -0.00147 0.11406 D25 -2.89731 -0.00038 0.00000 -0.00670 -0.00670 -2.90402 D26 -1.07741 -0.00041 0.00000 -0.00232 -0.00232 -1.07973 D27 0.39621 -0.00001 0.00000 -0.00162 -0.00162 0.39458 D28 0.10611 -0.00028 0.00000 -0.00473 -0.00473 0.10138 D29 1.92601 -0.00030 0.00000 -0.00034 -0.00034 1.92567 D30 -2.88356 0.00009 0.00000 0.00036 0.00036 -2.88320 D31 0.02068 -0.00004 0.00000 -0.00025 -0.00025 0.02044 D32 -3.12292 -0.00003 0.00000 -0.00027 -0.00027 -3.12319 D33 -3.13284 0.00000 0.00000 0.00006 0.00006 -3.13278 D34 0.00674 0.00000 0.00000 0.00004 0.00004 0.00678 D35 0.99239 -0.00004 0.00000 -0.00288 -0.00288 0.98951 D36 -3.12979 -0.00002 0.00000 -0.00171 -0.00171 -3.13149 D37 -1.16508 0.00000 0.00000 -0.00258 -0.00258 -1.16766 D38 1.81684 0.00001 0.00000 0.00267 0.00267 1.81951 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.008274 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-3.646993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735898 -1.098183 0.474158 2 6 0 -1.590422 -1.543405 -0.094801 3 6 0 -0.595079 -0.620641 -0.635696 4 6 0 -0.872779 0.808131 -0.530167 5 6 0 -2.110490 1.222648 0.120956 6 6 0 -3.004780 0.319958 0.589183 7 1 0 1.237018 -0.534375 -1.783071 8 1 0 -3.485771 -1.788260 0.861373 9 1 0 -1.379064 -2.608039 -0.186178 10 6 0 0.613384 -1.086741 -1.087832 11 6 0 0.070213 1.736630 -0.886873 12 1 0 -2.290527 2.295009 0.205313 13 1 0 -3.936413 0.625474 1.060074 14 1 0 -0.022015 2.783154 -0.620677 15 8 0 1.478260 1.163450 0.527648 16 16 0 1.982224 -0.198360 0.603063 17 8 0 3.245050 -0.708655 0.174464 18 1 0 0.854431 -2.142162 -1.087871 19 1 0 0.890486 1.537179 -1.566808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354272 0.000000 3 C 2.458237 1.461084 0.000000 4 C 2.848494 2.496853 1.459330 0.000000 5 C 2.429433 2.822777 2.503339 1.458669 0.000000 6 C 1.447982 2.437287 2.862117 2.456967 1.354194 7 H 4.604022 3.444243 2.163444 2.797023 4.232996 8 H 1.090161 2.136954 3.458418 3.937685 3.391929 9 H 2.134644 1.089251 2.183221 3.470573 3.911966 10 C 3.695623 2.459962 1.371882 2.471885 3.770138 11 C 4.214597 3.760813 2.462200 1.370614 2.456697 12 H 3.432840 3.913264 3.476040 2.182142 1.090636 13 H 2.180717 3.397270 3.948791 3.456600 2.138353 14 H 4.860926 4.632014 3.451731 2.152372 2.710521 15 O 4.782988 4.139000 2.972387 2.602424 3.612206 16 S 4.804891 3.880716 2.890560 3.232380 4.359128 17 O 6.001107 4.914377 3.925646 4.444510 5.693383 18 H 4.052195 2.705920 2.149551 3.463888 4.644778 19 H 4.925580 4.220391 2.780298 2.171460 3.457359 6 7 8 9 10 6 C 0.000000 7 H 4.934605 0.000000 8 H 2.179455 5.556082 0.000000 9 H 3.437631 3.700545 2.491509 0.000000 10 C 4.228746 1.085073 4.592886 2.664053 0.000000 11 C 3.693411 2.705933 5.303417 4.633307 2.882160 12 H 2.135027 4.939905 4.304894 5.002391 4.641245 13 H 1.087666 6.016071 2.463467 4.306830 5.314681 14 H 4.053145 3.733942 5.923842 5.576319 3.949437 15 O 4.562117 2.877540 5.784944 4.785184 2.901922 16 S 5.013886 2.522275 5.700305 4.210429 2.349909 17 O 6.347473 2.809718 6.851376 5.012001 2.943129 18 H 4.875249 1.792945 4.770970 2.453282 1.082597 19 H 4.615519 2.111443 6.008846 4.923396 2.681634 11 12 13 14 15 11 C 0.000000 12 H 2.660404 0.000000 13 H 4.591113 2.495377 0.000000 14 H 1.083779 2.463065 4.775251 0.000000 15 O 2.076536 3.948174 5.467320 2.488557 0.000000 16 S 3.101594 4.963013 5.993148 3.795252 1.454027 17 O 4.145534 6.298061 7.357827 4.847545 2.598281 18 H 3.962376 5.590310 5.935121 5.024456 3.731774 19 H 1.083947 3.719349 5.570518 1.811153 2.207238 16 17 18 19 16 S 0.000000 17 O 1.427875 0.000000 18 H 2.812391 3.059983 0.000000 19 H 2.985352 3.690498 3.710557 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 2.719417 -1.138527 -0.451523 2 6 0 1.566543 -1.555160 0.124107 3 6 0 0.585016 -0.607067 0.646115 4 6 0 0.884944 0.814993 0.514078 5 6 0 2.129658 1.197953 -0.142993 6 6 0 3.010374 0.272862 -0.592868 7 1 0 -1.246806 -0.470837 1.789076 8 1 0 3.458938 -1.847305 -0.824610 9 1 0 1.338608 -2.614484 0.235227 10 6 0 -0.631031 -1.045801 1.105248 11 6 0 -0.043943 1.764535 0.851896 12 1 0 2.326387 2.265618 -0.247284 13 1 0 3.947156 0.554989 -1.068116 14 1 0 0.064790 2.804299 0.566161 15 8 0 -1.459122 1.186636 -0.553559 16 16 0 -1.984046 -0.168393 -0.604014 17 8 0 -3.255108 -0.650912 -0.167659 18 1 0 -0.888405 -2.097177 1.124832 19 1 0 -0.867969 1.590660 1.534311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114770 0.6908090 0.5919374 Standard basis: VSTO-6G (5D, 7F) 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 337.3153769729 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000720 -0.000143 -0.000396 Ang= -0.10 deg. 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) = -0.372768375951E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001949 -0.000002436 -0.000001791 2 6 -0.000003637 -0.000002957 0.000005433 3 6 0.000038343 -0.000002414 0.000009398 4 6 -0.000002047 0.000023909 -0.000020440 5 6 -0.000001832 -0.000004040 0.000002390 6 6 0.000001851 0.000002621 -0.000000167 7 1 0.000007715 -0.000005378 0.000024417 8 1 0.000000187 -0.000000026 0.000000002 9 1 0.000000391 -0.000000024 0.000000149 10 6 -0.000001609 0.000023007 0.000009549 11 6 0.000030517 -0.000001950 0.000020827 12 1 -0.000000468 -0.000000166 -0.000000291 13 1 -0.000000183 0.000000202 -0.000000389 14 1 -0.000017074 -0.000003095 0.000006616 15 8 -0.000004237 -0.000028934 -0.000026211 16 16 -0.000038981 -0.000018766 -0.000049577 17 8 -0.000014212 0.000000816 0.000000266 18 1 0.000015165 0.000019652 0.000022808 19 1 -0.000011836 -0.000000024 -0.000002991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049577 RMS 0.000015125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000212665 RMS 0.000049824 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07823 0.00522 0.00722 0.00894 0.01112 Eigenvalues --- 0.01657 0.01712 0.02177 0.02279 0.02375 Eigenvalues --- 0.02611 0.02773 0.03045 0.03261 0.04272 Eigenvalues --- 0.04933 0.06439 0.07028 0.07909 0.08456 Eigenvalues --- 0.10284 0.10717 0.10945 0.11119 0.11210 Eigenvalues --- 0.11314 0.14174 0.14838 0.15018 0.16476 Eigenvalues --- 0.19955 0.23904 0.25869 0.26251 0.26379 Eigenvalues --- 0.26681 0.27403 0.27503 0.27948 0.28057 Eigenvalues --- 0.29385 0.40493 0.41564 0.42608 0.45467 Eigenvalues --- 0.49685 0.62156 0.63825 0.67101 0.70814 Eigenvalues --- 0.87305 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73693 -0.29139 -0.24857 0.20790 0.17323 A29 R7 D30 R9 R6 1 -0.16118 0.14988 0.14386 0.13509 -0.13292 RFO step: Lambda0=2.632821623D-07 Lambda=-4.90725723D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078119 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00000 0.00000 -0.00003 -0.00003 2.55917 R2 2.73629 0.00001 0.00000 0.00004 0.00004 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 0.00000 0.00000 0.00005 0.00005 2.76110 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75773 -0.00004 0.00000 0.00012 0.00012 2.75785 R7 2.59248 -0.00001 0.00000 -0.00008 -0.00008 2.59240 R8 2.75648 -0.00001 0.00000 0.00009 0.00009 2.75657 R9 2.59008 -0.00006 0.00000 -0.00017 -0.00017 2.58991 R10 2.55906 0.00000 0.00000 -0.00004 -0.00004 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05049 R14 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04804 R16 3.92408 -0.00008 0.00000 0.00198 0.00198 3.92607 R17 2.04836 -0.00001 0.00000 -0.00006 -0.00006 2.04830 R18 2.74771 0.00000 0.00000 -0.00020 -0.00020 2.74751 R19 2.69829 -0.00001 0.00000 -0.00002 -0.00002 2.69827 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12108 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 -0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04208 A7 2.05097 0.00001 0.00000 0.00001 0.00001 2.05098 A8 2.10310 0.00004 0.00000 -0.00007 -0.00007 2.10303 A9 2.12245 -0.00005 0.00000 0.00006 0.00006 2.12251 A10 2.06232 0.00002 0.00000 -0.00008 -0.00008 2.06224 A11 2.11006 -0.00012 0.00000 0.00011 0.00011 2.11017 A12 2.10302 0.00010 0.00000 -0.00002 -0.00002 2.10300 A13 2.12382 -0.00002 0.00000 0.00004 0.00004 2.12386 A14 2.04206 0.00001 0.00000 -0.00003 -0.00003 2.04202 A15 2.11725 0.00001 0.00000 -0.00001 -0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05842 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14658 0.00001 0.00000 0.00008 0.00008 2.14666 A20 2.12630 0.00001 0.00000 0.00010 0.00010 2.12640 A21 1.94796 -0.00001 0.00000 -0.00001 -0.00001 1.94795 A22 2.13137 0.00002 0.00000 -0.00018 -0.00018 2.13119 A23 1.67322 -0.00020 0.00000 -0.00021 -0.00021 1.67301 A24 2.16427 -0.00002 0.00000 0.00016 0.00016 2.16443 A25 1.72838 0.00016 0.00000 0.00101 0.00101 1.72938 A26 1.97811 0.00001 0.00000 0.00006 0.00006 1.97818 A27 1.43374 0.00001 0.00000 -0.00103 -0.00103 1.43272 A28 2.12807 -0.00021 0.00000 0.00019 0.00019 2.12825 A29 2.24680 0.00001 0.00000 0.00021 0.00021 2.24701 D1 -0.02013 -0.00001 0.00000 -0.00007 -0.00007 -0.02020 D2 -3.14135 -0.00002 0.00000 -0.00010 -0.00010 -3.14145 D3 3.12233 0.00000 0.00000 -0.00002 -0.00002 3.12231 D4 0.00112 -0.00001 0.00000 -0.00005 -0.00005 0.00106 D5 0.00488 0.00001 0.00000 -0.00003 -0.00003 0.00485 D6 -3.13476 0.00001 0.00000 -0.00001 -0.00001 -3.13476 D7 -3.13755 0.00000 0.00000 -0.00007 -0.00007 -3.13762 D8 0.00599 0.00000 0.00000 -0.00005 -0.00005 0.00595 D9 0.00997 0.00000 0.00000 0.00014 0.00014 0.01011 D10 3.02972 -0.00004 0.00000 0.00019 0.00019 3.02991 D11 3.13204 0.00000 0.00000 0.00017 0.00017 3.13221 D12 -0.13139 -0.00003 0.00000 0.00022 0.00022 -0.13118 D13 0.01419 0.00002 0.00000 -0.00012 -0.00012 0.01407 D14 3.02269 0.00000 0.00000 -0.00004 -0.00004 3.02265 D15 -3.00413 0.00005 0.00000 -0.00016 -0.00016 -3.00428 D16 0.00437 0.00003 0.00000 -0.00008 -0.00008 0.00429 D17 2.77192 0.00003 0.00000 0.00042 0.00042 2.77234 D18 0.03376 -0.00001 0.00000 -0.00013 -0.00013 0.03364 D19 -0.49658 0.00000 0.00000 0.00046 0.00046 -0.49612 D20 3.04844 -0.00004 0.00000 -0.00008 -0.00008 3.04836 D21 -0.02962 -0.00003 0.00000 0.00003 0.00003 -0.02959 D22 3.12312 -0.00002 0.00000 0.00002 0.00002 3.12314 D23 -3.03868 0.00001 0.00000 -0.00006 -0.00006 -3.03874 D24 0.11406 0.00002 0.00000 -0.00007 -0.00007 0.11399 D25 -2.90402 0.00008 0.00000 -0.00019 -0.00019 -2.90421 D26 -1.07973 0.00015 0.00000 0.00083 0.00083 -1.07889 D27 0.39458 0.00002 0.00000 -0.00054 -0.00054 0.39405 D28 0.10138 0.00005 0.00000 -0.00012 -0.00012 0.10127 D29 1.92567 0.00012 0.00000 0.00091 0.00091 1.92659 D30 -2.88320 -0.00001 0.00000 -0.00046 -0.00046 -2.88366 D31 0.02044 0.00001 0.00000 0.00005 0.00005 0.02048 D32 -3.12319 0.00001 0.00000 0.00003 0.00003 -3.12316 D33 -3.13278 0.00000 0.00000 0.00006 0.00006 -3.13272 D34 0.00678 0.00000 0.00000 0.00004 0.00004 0.00682 D35 0.98951 -0.00001 0.00000 -0.00144 -0.00144 0.98807 D36 -3.13149 -0.00001 0.00000 -0.00145 -0.00145 -3.13295 D37 -1.16766 -0.00002 0.00000 -0.00159 -0.00159 -1.16925 D38 1.81951 -0.00001 0.00000 0.00151 0.00151 1.82101 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004449 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-1.137257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735614 -1.098200 0.474310 2 6 0 -1.590037 -1.543231 -0.094553 3 6 0 -0.594913 -0.620321 -0.635666 4 6 0 -0.872887 0.808474 -0.530295 5 6 0 -2.110754 1.222742 0.120794 6 6 0 -3.004831 0.319920 0.589106 7 1 0 1.237236 -0.533853 -1.782957 8 1 0 -3.485322 -1.788382 0.861662 9 1 0 -1.378379 -2.607831 -0.185679 10 6 0 0.613515 -1.086314 -1.087872 11 6 0 0.069755 1.737149 -0.887110 12 1 0 -2.291037 2.295074 0.205038 13 1 0 -3.936555 0.625276 1.059931 14 1 0 -0.023018 2.783661 -0.621060 15 8 0 1.479162 1.162779 0.527113 16 16 0 1.981888 -0.199360 0.602837 17 8 0 3.244434 -0.711010 0.175069 18 1 0 0.854831 -2.141668 -1.087747 19 1 0 0.890354 1.537908 -1.566664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458255 1.461109 0.000000 4 C 2.848577 2.496937 1.459393 0.000000 5 C 2.429444 2.822788 2.503375 1.458715 0.000000 6 C 1.448006 2.437286 2.862137 2.457016 1.354171 7 H 4.604051 3.444275 2.163452 2.797075 4.233077 8 H 1.090162 2.136948 3.458442 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470652 3.911980 10 C 3.695568 2.459898 1.371838 2.471944 3.770181 11 C 4.214590 3.760845 2.462249 1.370521 2.456645 12 H 3.432851 3.913277 3.476082 2.182164 1.090639 13 H 2.180729 3.397263 3.948813 3.456651 2.138338 14 H 4.860747 4.631928 3.451720 2.152180 2.710250 15 O 4.783216 4.138713 2.972085 2.603032 3.613335 16 S 4.804088 3.879561 2.889810 3.232562 4.359411 17 O 6.000037 4.912983 3.925061 4.445076 5.693890 18 H 4.052178 2.705909 2.149565 3.463972 4.644838 19 H 4.925677 4.220530 2.780418 2.171441 3.457383 6 7 8 9 10 6 C 0.000000 7 H 4.934648 0.000000 8 H 2.179471 5.556114 0.000000 9 H 3.437639 3.700558 2.491511 0.000000 10 C 4.228733 1.085074 4.592825 2.663946 0.000000 11 C 3.693350 2.706106 5.303408 4.633352 2.882348 12 H 2.135005 4.940006 4.304890 5.002407 4.641317 13 H 1.087670 6.016120 2.463466 4.306830 5.314671 14 H 4.052867 3.734186 5.923646 5.576266 3.949658 15 O 4.562943 2.876371 5.785099 4.784466 2.901024 16 S 5.013702 2.521588 5.699330 4.208787 2.348964 17 O 6.347248 2.809643 6.849945 5.009838 2.942381 18 H 4.875268 1.792936 4.770947 2.453215 1.082591 19 H 4.615551 2.111706 6.008952 4.923558 2.681869 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495355 0.000000 14 H 1.083779 2.462735 4.774947 0.000000 15 O 2.077584 3.949712 5.468344 2.490402 0.000000 16 S 3.102622 4.963701 5.993073 3.796839 1.453922 17 O 4.147324 6.299117 7.357665 4.850030 2.598308 18 H 3.962552 5.590389 5.935139 5.024667 3.730540 19 H 1.083916 3.719338 5.570543 1.811164 2.207106 16 17 18 19 16 S 0.000000 17 O 1.427863 0.000000 18 H 2.810852 3.058053 0.000000 19 H 2.986014 3.692283 3.710781 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 2.718587 -1.139765 -0.451007 2 6 0 1.565426 -1.555314 0.124791 3 6 0 0.584555 -0.606293 0.646414 4 6 0 0.885406 0.815566 0.513626 5 6 0 2.130445 1.197289 -0.143652 6 6 0 3.010522 0.271378 -0.593021 7 1 0 -1.247251 -0.468295 1.789204 8 1 0 3.457615 -1.849224 -0.823778 9 1 0 1.336708 -2.614428 0.236337 10 6 0 -0.631655 -1.044071 1.105897 11 6 0 -0.042693 1.765921 0.850948 12 1 0 2.327907 2.264766 -0.248511 13 1 0 3.947520 0.552614 -1.068383 14 1 0 0.067059 2.805435 0.564695 15 8 0 -1.459518 1.186610 -0.553816 16 16 0 -1.983829 -0.168565 -0.603707 17 8 0 -3.254851 -0.651599 -0.167845 18 1 0 -0.889778 -2.095247 1.125985 19 1 0 -0.867119 1.593065 1.533089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111994 0.6908862 0.5919555 Standard basis: VSTO-6G (5D, 7F) 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 337.3159054571 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 -0.000004 0.000129 Ang= 0.04 deg. 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) = -0.372776946119E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000231 0.000001050 0.000002073 2 6 0.000001879 0.000000522 -0.000000520 3 6 -0.000006899 0.000001847 0.000004422 4 6 -0.000007854 -0.000007750 -0.000008222 5 6 0.000001466 0.000000559 0.000000420 6 6 -0.000000285 -0.000001294 0.000000566 7 1 -0.000003146 -0.000000244 -0.000006179 8 1 -0.000000120 0.000000086 -0.000000077 9 1 -0.000001044 -0.000000075 -0.000002250 10 6 0.000004307 -0.000002385 -0.000001099 11 6 -0.000002981 0.000008753 -0.000012895 12 1 -0.000000493 0.000000028 -0.000001508 13 1 -0.000000067 -0.000000135 0.000000036 14 1 0.000007701 -0.000000722 0.000010880 15 8 -0.000003337 0.000006298 0.000005990 16 16 0.000012695 -0.000000105 0.000013551 17 8 0.000001400 -0.000000894 -0.000003523 18 1 -0.000001406 -0.000002830 0.000000060 19 1 -0.000001586 -0.000002707 -0.000001724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013551 RMS 0.000004694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000038924 RMS 0.000008245 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08252 0.00627 0.00730 0.00887 0.01111 Eigenvalues --- 0.01663 0.01892 0.02227 0.02278 0.02395 Eigenvalues --- 0.02574 0.02778 0.03045 0.03265 0.04267 Eigenvalues --- 0.04933 0.06437 0.07030 0.07910 0.08459 Eigenvalues --- 0.10286 0.10717 0.10945 0.11125 0.11210 Eigenvalues --- 0.11336 0.14174 0.14838 0.15019 0.16476 Eigenvalues --- 0.19960 0.23948 0.25879 0.26251 0.26380 Eigenvalues --- 0.26685 0.27404 0.27504 0.27949 0.28057 Eigenvalues --- 0.29419 0.40494 0.41564 0.42622 0.45467 Eigenvalues --- 0.49690 0.62186 0.63825 0.67101 0.70817 Eigenvalues --- 0.87392 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73861 -0.28904 -0.24480 0.20670 0.17315 A29 R7 D30 R9 R6 1 -0.15992 0.14939 0.14234 0.13370 -0.13229 RFO step: Lambda0=5.865874161D-09 Lambda=-3.09042040D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020767 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 -0.00001 -0.00001 2.75784 R7 2.59240 0.00000 0.00000 0.00002 0.00002 2.59241 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58991 0.00001 0.00000 0.00003 0.00003 2.58994 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92607 0.00002 0.00000 -0.00014 -0.00014 3.92592 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74751 0.00001 0.00000 0.00002 0.00002 2.74754 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 -0.00001 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00001 0.00000 0.00001 0.00001 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11017 0.00002 0.00000 -0.00001 -0.00001 2.11016 A12 2.10300 -0.00001 0.00000 -0.00001 -0.00001 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00003 -0.00003 2.14663 A20 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13119 0.00000 0.00000 0.00003 0.00003 2.13121 A23 1.67301 0.00003 0.00000 0.00003 0.00003 1.67304 A24 2.16443 0.00000 0.00000 -0.00005 -0.00005 2.16438 A25 1.72938 -0.00003 0.00000 -0.00040 -0.00040 1.72898 A26 1.97818 0.00000 0.00000 0.00005 0.00005 1.97823 A27 1.43272 0.00000 0.00000 0.00021 0.00021 1.43293 A28 2.12825 0.00004 0.00000 -0.00001 -0.00001 2.12824 A29 2.24701 0.00000 0.00000 -0.00006 -0.00006 2.24695 D1 -0.02020 0.00000 0.00000 0.00007 0.00007 -0.02013 D2 -3.14145 0.00000 0.00000 0.00011 0.00011 -3.14134 D3 3.12231 0.00000 0.00000 0.00003 0.00003 3.12234 D4 0.00106 0.00000 0.00000 0.00007 0.00007 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13476 0.00000 0.00000 -0.00004 -0.00004 -3.13480 D7 -3.13762 0.00000 0.00000 0.00003 0.00003 -3.13759 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01011 0.00000 0.00000 -0.00008 -0.00008 0.01004 D10 3.02991 0.00000 0.00000 -0.00010 -0.00010 3.02981 D11 3.13221 0.00000 0.00000 -0.00011 -0.00011 3.13210 D12 -0.13118 0.00000 0.00000 -0.00014 -0.00014 -0.13132 D13 0.01407 0.00000 0.00000 0.00002 0.00002 0.01409 D14 3.02265 0.00000 0.00000 -0.00015 -0.00015 3.02250 D15 -3.00428 -0.00001 0.00000 0.00005 0.00005 -3.00424 D16 0.00429 -0.00001 0.00000 -0.00012 -0.00012 0.00417 D17 2.77234 -0.00001 0.00000 -0.00013 -0.00013 2.77221 D18 0.03364 0.00000 0.00000 -0.00004 -0.00004 0.03359 D19 -0.49612 0.00000 0.00000 -0.00016 -0.00016 -0.49628 D20 3.04836 0.00000 0.00000 -0.00007 -0.00007 3.04829 D21 -0.02959 0.00000 0.00000 0.00005 0.00005 -0.02955 D22 3.12314 0.00000 0.00000 0.00007 0.00007 3.12321 D23 -3.03874 0.00000 0.00000 0.00021 0.00021 -3.03853 D24 0.11399 0.00000 0.00000 0.00024 0.00024 0.11423 D25 -2.90421 0.00000 0.00000 0.00045 0.00045 -2.90376 D26 -1.07889 -0.00002 0.00000 -0.00001 -0.00001 -1.07890 D27 0.39405 0.00000 0.00000 0.00027 0.00027 0.39432 D28 0.10127 0.00000 0.00000 0.00028 0.00028 0.10155 D29 1.92659 -0.00002 0.00000 -0.00018 -0.00018 1.92641 D30 -2.88366 0.00000 0.00000 0.00010 0.00010 -2.88356 D31 0.02048 0.00000 0.00000 -0.00005 -0.00005 0.02043 D32 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12318 D33 -3.13272 0.00000 0.00000 -0.00008 -0.00008 -3.13280 D34 0.00682 0.00000 0.00000 -0.00005 -0.00005 0.00677 D35 0.98807 0.00000 0.00000 0.00042 0.00042 0.98849 D36 -3.13295 0.00000 0.00000 0.00036 0.00036 -3.13258 D37 -1.16925 0.00001 0.00000 0.00047 0.00047 -1.16877 D38 1.82101 -0.00001 0.00000 -0.00063 -0.00063 1.82038 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.251916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6109 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9037 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4931 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9945 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8337 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6096 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1081 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8567 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0129 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0863 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3412 -DE/DX = 0.0 ! ! A27 A(15,11,19) 82.0886 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9399 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1575 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9917 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8951 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0608 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6088 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7725 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5795 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6011 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4625 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5159 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8061 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1849 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1328 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.246 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8432 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9273 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4258 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6583 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6955 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9425 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1069 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5311 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3991 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.816 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5773 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8022 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3852 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2215 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1737 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.944 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4917 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3906 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6122 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.5046 -DE/DX = 0.0 ! ! D37 D(19,11,15,16) -66.9928 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 104.3364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735614 -1.098200 0.474310 2 6 0 -1.590037 -1.543231 -0.094553 3 6 0 -0.594913 -0.620321 -0.635666 4 6 0 -0.872887 0.808474 -0.530295 5 6 0 -2.110754 1.222742 0.120794 6 6 0 -3.004831 0.319920 0.589106 7 1 0 1.237236 -0.533853 -1.782957 8 1 0 -3.485322 -1.788382 0.861662 9 1 0 -1.378379 -2.607831 -0.185679 10 6 0 0.613515 -1.086314 -1.087872 11 6 0 0.069755 1.737149 -0.887110 12 1 0 -2.291037 2.295074 0.205038 13 1 0 -3.936555 0.625276 1.059931 14 1 0 -0.023018 2.783661 -0.621060 15 8 0 1.479162 1.162779 0.527113 16 16 0 1.981888 -0.199360 0.602837 17 8 0 3.244434 -0.711010 0.175069 18 1 0 0.854831 -2.141668 -1.087747 19 1 0 0.890354 1.537908 -1.566664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458255 1.461109 0.000000 4 C 2.848577 2.496937 1.459393 0.000000 5 C 2.429444 2.822788 2.503375 1.458715 0.000000 6 C 1.448006 2.437286 2.862137 2.457016 1.354171 7 H 4.604051 3.444275 2.163452 2.797075 4.233077 8 H 1.090162 2.136948 3.458442 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470652 3.911980 10 C 3.695568 2.459898 1.371838 2.471944 3.770181 11 C 4.214590 3.760845 2.462249 1.370521 2.456645 12 H 3.432851 3.913277 3.476082 2.182164 1.090639 13 H 2.180729 3.397263 3.948813 3.456651 2.138338 14 H 4.860747 4.631928 3.451720 2.152180 2.710250 15 O 4.783216 4.138713 2.972085 2.603032 3.613335 16 S 4.804088 3.879561 2.889810 3.232562 4.359411 17 O 6.000037 4.912983 3.925061 4.445076 5.693890 18 H 4.052178 2.705909 2.149565 3.463972 4.644838 19 H 4.925677 4.220530 2.780418 2.171441 3.457383 6 7 8 9 10 6 C 0.000000 7 H 4.934648 0.000000 8 H 2.179471 5.556114 0.000000 9 H 3.437639 3.700558 2.491511 0.000000 10 C 4.228733 1.085074 4.592825 2.663946 0.000000 11 C 3.693350 2.706106 5.303408 4.633352 2.882348 12 H 2.135005 4.940006 4.304890 5.002407 4.641317 13 H 1.087670 6.016120 2.463466 4.306830 5.314671 14 H 4.052867 3.734186 5.923646 5.576266 3.949658 15 O 4.562943 2.876371 5.785099 4.784466 2.901024 16 S 5.013702 2.521588 5.699330 4.208787 2.348964 17 O 6.347248 2.809643 6.849945 5.009838 2.942381 18 H 4.875268 1.792936 4.770947 2.453215 1.082591 19 H 4.615551 2.111706 6.008952 4.923558 2.681869 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495355 0.000000 14 H 1.083779 2.462735 4.774947 0.000000 15 O 2.077584 3.949712 5.468344 2.490402 0.000000 16 S 3.102622 4.963701 5.993073 3.796839 1.453922 17 O 4.147324 6.299117 7.357665 4.850030 2.598308 18 H 3.962552 5.590389 5.935139 5.024667 3.730540 19 H 1.083916 3.719338 5.570543 1.811164 2.207106 16 17 18 19 16 S 0.000000 17 O 1.427863 0.000000 18 H 2.810852 3.058053 0.000000 19 H 2.986014 3.692283 3.710781 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 2.718587 -1.139765 -0.451007 2 6 0 1.565426 -1.555314 0.124791 3 6 0 0.584555 -0.606293 0.646414 4 6 0 0.885406 0.815566 0.513626 5 6 0 2.130445 1.197289 -0.143652 6 6 0 3.010522 0.271378 -0.593021 7 1 0 -1.247251 -0.468295 1.789204 8 1 0 3.457615 -1.849224 -0.823778 9 1 0 1.336708 -2.614428 0.236337 10 6 0 -0.631655 -1.044071 1.105897 11 6 0 -0.042693 1.765921 0.850948 12 1 0 2.327907 2.264766 -0.248511 13 1 0 3.947520 0.552614 -1.068383 14 1 0 0.067059 2.805435 0.564695 15 8 0 -1.459518 1.186610 -0.553816 16 16 0 -1.983829 -0.168565 -0.603707 17 8 0 -3.254851 -0.651599 -0.167845 18 1 0 -0.889778 -2.095247 1.125985 19 1 0 -0.867119 1.593065 1.533089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111994 0.6908862 0.5919555 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01846 -0.99244 1 1 C 1S 0.00815 0.29038 -0.16793 0.37550 -0.14892 2 1PX -0.00532 -0.08266 0.03733 -0.01594 0.09563 3 1PY 0.00230 0.06405 -0.03372 0.06207 0.10131 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04711 5 2 C 1S 0.02045 0.31352 -0.15233 0.15300 -0.36895 6 1PX -0.01011 0.00935 -0.02581 0.16206 0.04615 7 1PY 0.00878 0.11233 -0.04612 0.01498 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06751 0.38694 -0.10603 -0.27093 -0.31979 10 1PX -0.02936 0.04238 -0.05035 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00589 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04704 0.38664 -0.09382 -0.29618 0.27747 14 1PX -0.02075 0.01401 -0.05371 0.17127 0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02853 0.20612 16 1PZ 0.00199 -0.02344 0.01598 -0.07354 -0.03553 17 5 C 1S 0.01235 0.31331 -0.14639 0.12577 0.39192 18 1PX -0.00714 -0.03505 -0.00818 0.14046 -0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09073 0.00509 20 1PZ 0.00259 0.01690 0.00182 -0.06990 0.01300 21 6 C 1S 0.00692 0.28446 -0.16342 0.35599 0.19451 22 1PX -0.00476 -0.10052 0.04689 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0.01603 -0.00724 -0.04664 0.01549 43 16 S 1S 0.62414 -0.03483 0.04120 0.03670 -0.00783 44 1PX -0.15327 0.15560 0.28708 -0.00749 -0.03910 45 1PY 0.12465 0.09543 0.32019 0.08977 0.01915 46 1PZ 0.11725 -0.01001 -0.05762 -0.04703 -0.01500 47 1D 0 -0.05507 0.00334 -0.01127 -0.01131 -0.00328 48 1D+1 -0.02963 0.01632 0.02714 -0.00320 -0.00484 49 1D-1 -0.01113 0.00665 0.01362 0.00006 0.00207 50 1D+2 0.00542 -0.02479 -0.07263 -0.01775 0.00298 51 1D-2 0.07480 -0.00618 0.00814 0.01073 0.00621 52 17 O 1S 0.47651 -0.24410 -0.49698 -0.03439 0.04955 53 1PX 0.23620 -0.07415 -0.13657 -0.01029 0.00387 54 1PY 0.11715 -0.02572 -0.02519 0.01212 0.00987 55 1PZ -0.06824 0.03241 0.05099 -0.00947 -0.00913 56 18 H 1S 0.03374 0.05443 -0.01882 -0.10070 -0.13832 57 19 H 1S 0.03050 0.07831 0.01718 -0.15474 0.09023 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26577 0.10559 0.14544 -0.19172 2 1PX -0.08560 0.18384 0.14762 0.00135 -0.05208 3 1PY -0.16064 0.08738 0.17027 -0.11662 0.12762 4 1PZ 0.04257 -0.09419 -0.07209 -0.00367 0.02520 5 2 C 1S 0.26836 -0.20909 -0.29715 -0.04869 0.12727 6 1PX 0.17804 0.11898 0.02564 0.16425 -0.19336 7 1PY -0.03353 -0.05230 0.20079 -0.04619 0.03844 8 1PZ -0.08745 -0.06514 -0.00816 -0.09062 0.09386 9 3 C 1S -0.15304 -0.16660 0.20028 -0.16262 0.13013 10 1PX 0.14891 -0.23831 0.02317 -0.05170 0.10682 11 1PY 0.04238 -0.03088 0.31805 0.09741 -0.10793 12 1PZ -0.06096 0.10573 0.00146 0.00066 -0.07645 13 4 C 1S 0.10521 -0.20154 0.22711 0.13991 -0.15580 14 1PX -0.14440 -0.18319 -0.10341 0.08944 -0.12488 15 1PY 0.13548 0.11255 -0.28260 0.08291 -0.05998 16 1PZ 0.06295 0.08343 0.06123 -0.03760 0.06836 17 5 C 1S -0.29640 -0.17199 -0.28256 0.08110 -0.10915 18 1PX -0.14322 0.15734 -0.06829 -0.15539 0.19425 19 1PY 0.05006 -0.02314 -0.18795 0.05889 -0.06539 20 1PZ 0.07048 -0.08484 0.03769 0.08281 -0.10091 21 6 C 1S -0.25341 0.30966 0.09793 -0.16781 0.18870 22 1PX 0.03507 0.12679 0.06211 -0.05789 0.07496 23 1PY -0.20858 -0.13700 -0.22855 -0.06906 0.10491 24 1PZ -0.01923 -0.06662 -0.03093 0.02955 -0.03905 25 7 H 1S -0.12881 0.21034 -0.07593 0.10793 -0.17716 26 8 H 1S 0.15551 0.17757 0.05645 0.11270 -0.16628 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02148 0.06551 28 10 C 1S -0.32729 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03947 -0.09167 0.07836 -0.16435 0.11441 30 1PY 0.00042 0.01059 0.15467 0.00908 0.03070 31 1PZ 0.01144 0.05289 -0.03183 0.01548 -0.11703 32 11 C 1S 0.37822 0.26301 -0.15397 -0.11648 0.20958 33 1PX 0.01656 -0.09876 0.03089 0.14314 -0.11425 34 1PY 0.00056 0.04047 -0.18318 -0.06419 0.09308 35 1PZ -0.00078 0.05378 0.00328 -0.01977 0.09785 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 37 13 H 1S -0.12191 0.19837 0.04968 -0.12430 0.15276 38 14 H 1S 0.17366 0.12867 -0.17567 -0.08343 0.13065 39 15 O 1S 0.05050 -0.04619 -0.03665 -0.41140 -0.30352 40 1PX 0.03123 0.04679 -0.00920 -0.08619 -0.05595 41 1PY 0.03598 0.02006 -0.03586 -0.24656 -0.16216 42 1PZ 0.03220 0.06666 -0.02038 -0.03960 0.01659 43 16 S 1S -0.03710 0.01419 0.00790 0.41385 0.31705 44 1PX -0.04398 0.04526 -0.00499 0.07479 0.00704 45 1PY 0.01866 -0.04691 0.01636 -0.03752 -0.00533 46 1PZ -0.01791 0.06679 -0.02189 0.00021 -0.04349 47 1D 0 -0.00343 0.01119 -0.00360 0.00862 -0.00013 48 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00607 50 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 51 1D-2 0.00602 -0.00886 0.00420 -0.00765 -0.00220 52 17 O 1S 0.06762 -0.04544 0.00986 -0.41208 -0.29649 53 1PX -0.00663 0.01564 -0.00522 0.19165 0.15651 54 1PY 0.00847 -0.01254 0.00731 0.05164 0.06856 55 1PZ -0.00957 0.02529 -0.01154 -0.04629 -0.07747 56 18 H 1S -0.14469 0.15786 -0.17707 0.06745 -0.15042 57 19 H 1S 0.16103 0.18875 -0.07484 -0.11670 0.17103 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S 0.03271 -0.03113 0.18268 0.00428 -0.02844 2 1PX 0.27513 -0.12696 0.10994 0.00962 0.16929 3 1PY -0.18983 -0.27659 -0.12775 0.00350 -0.10032 4 1PZ -0.14155 0.06506 -0.05642 -0.09736 -0.02903 5 2 C 1S 0.00749 0.07972 -0.17719 -0.00426 0.00148 6 1PX -0.12530 0.20471 0.06600 -0.09707 -0.06586 7 1PY -0.25006 -0.18306 0.20865 0.02379 -0.07548 8 1PZ 0.05742 -0.09875 -0.03374 -0.08256 0.11050 9 3 C 1S 0.10299 -0.02735 0.21072 0.00368 0.03517 10 1PX -0.15027 -0.07586 -0.14926 -0.06066 0.17267 11 1PY -0.07304 0.27015 -0.03597 -0.01867 0.08686 12 1PZ 0.06408 0.05648 0.06075 -0.23571 0.05443 13 4 C 1S 0.09591 -0.01550 -0.21244 -0.01719 0.06752 14 1PX -0.11846 -0.18836 0.11579 -0.07683 0.14052 15 1PY 0.14143 -0.20245 -0.13189 -0.00394 -0.14864 16 1PZ 0.05572 0.10834 -0.04902 -0.23942 0.02308 17 5 C 1S 0.00206 0.07564 0.17456 0.00560 0.01407 18 1PX -0.00479 0.25130 0.03364 -0.08456 -0.05755 19 1PY 0.27969 0.06209 0.22372 0.04684 0.00845 20 1PZ 0.00068 -0.12407 -0.01633 -0.08626 0.08621 21 6 C 1S 0.04182 -0.02304 -0.19246 -0.01160 -0.01729 22 1PX 0.32491 -0.00219 -0.13983 0.00297 0.14057 23 1PY 0.04224 0.31660 -0.03660 -0.02920 0.02767 24 1PZ 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0.02013 0.07739 -0.01235 44 1PX -0.01562 0.05017 -0.02913 0.20618 -0.31392 45 1PY 0.03577 0.00320 0.01828 -0.30807 -0.12382 46 1PZ -0.10654 0.12520 -0.02461 0.27356 0.02502 47 1D 0 -0.01297 0.00984 -0.00221 0.01954 0.00902 48 1D+1 -0.00109 0.00386 0.00299 -0.01029 -0.02040 49 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00237 50 1D+2 -0.00131 0.00341 0.00630 0.03312 0.04814 51 1D-2 0.00734 0.00049 -0.00742 0.03789 -0.02841 52 17 O 1S 0.03599 0.03202 -0.02084 -0.06358 -0.31540 53 1PX -0.04657 -0.01049 0.00251 0.27851 0.38448 54 1PY 0.00605 -0.00709 0.03692 -0.20126 0.17826 55 1PZ -0.05935 0.09073 -0.04090 0.17374 -0.18963 56 18 H 1S -0.07756 -0.20237 -0.17717 -0.01965 0.04173 57 19 H 1S -0.18787 0.15696 0.12324 -0.08718 0.08516 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02329 0.02696 0.03765 -0.05881 0.00801 2 1PX 0.20276 -0.22868 -0.12242 -0.10165 0.11276 3 1PY 0.01524 0.07474 0.17686 -0.02847 0.30334 4 1PZ -0.07560 0.13371 0.05221 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1PX 0.06181 -0.02733 -0.21438 -0.00950 0.10212 45 1PY 0.22086 -0.00738 0.14101 0.03317 -0.15826 46 1PZ 0.34472 0.01213 0.26334 0.04908 -0.04010 47 1D 0 0.02517 0.00338 0.01994 0.01325 -0.00745 48 1D+1 -0.00741 -0.00589 -0.02288 -0.00840 0.00148 49 1D-1 0.03560 -0.00643 0.02978 -0.00830 -0.01524 50 1D+2 -0.04123 0.00036 0.02531 0.00634 -0.00608 51 1D-2 -0.03919 -0.00124 -0.06336 -0.01590 0.05732 52 17 O 1S 0.08927 -0.02430 -0.14031 -0.00546 0.01102 53 1PX -0.13432 0.03741 0.13282 0.00436 0.10328 54 1PY 0.13564 0.01141 0.36532 0.06510 -0.26197 55 1PZ 0.40545 0.00880 0.15487 0.07316 -0.04554 56 18 H 1S -0.00245 0.02403 -0.09942 -0.26712 -0.26887 57 19 H 1S 0.10998 -0.09514 -0.11397 -0.27055 0.09141 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 -0.02965 0.00487 0.01692 -0.00621 2 1PX 0.10789 -0.27341 -0.08999 0.02550 -0.01674 3 1PY -0.15883 0.04008 0.02209 0.30212 -0.04342 4 1PZ 0.29499 0.12314 -0.25722 0.06178 0.02574 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852394 Mulliken charges: 1 1 C -0.055108 2 C -0.259786 3 C 0.204482 4 C -0.142518 5 C -0.069792 6 C -0.221131 7 H 0.178580 8 H 0.141275 9 H 0.160587 10 C -0.543411 11 C -0.089195 12 H 0.143325 13 H 0.154487 14 H 0.147750 15 O -0.638817 16 S 1.198142 17 O -0.633172 18 H 0.176698 19 H 0.147606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099199 3 C 0.204482 4 C -0.142518 5 C 0.073533 6 C -0.066645 10 C -0.188134 11 C 0.206161 15 O -0.638817 16 S 1.198142 17 O -0.633172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8210 Y= 0.5587 Z= -0.3795 Tot= 2.9007 N-N= 3.373159054571D+02 E-N=-6.031484452785D+02 KE=-3.430474719533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903639 2 O -1.101680 -1.079831 3 O -1.080567 -0.893088 4 O -1.018456 -1.014050 5 O -0.992439 -1.003334 6 O -0.905689 -0.908853 7 O -0.848911 -0.859793 8 O -0.775899 -0.777239 9 O -0.747673 -0.660471 10 O -0.716776 -0.679350 11 O -0.636864 -0.621374 12 O -0.613540 -0.579001 13 O -0.593763 -0.609631 14 O -0.561404 -0.453687 15 O -0.544893 -0.420875 16 O -0.540174 -0.425631 17 O -0.531523 -0.525532 18 O -0.518628 -0.427123 19 O -0.513115 -0.530797 20 O -0.496811 -0.469515 21 O -0.481667 -0.445756 22 O -0.457808 -0.442643 23 O -0.443664 -0.332510 24 O -0.436216 -0.436617 25 O -0.427612 -0.277561 26 O -0.401422 -0.384036 27 O -0.380397 -0.366189 28 O -0.343873 -0.288717 29 O -0.312838 -0.335531 30 V -0.038830 -0.289049 31 V -0.013111 -0.177999 32 V 0.022817 -0.163631 33 V 0.030636 -0.238929 34 V 0.040736 -0.195642 35 V 0.088664 -0.205931 36 V 0.100927 -0.068809 37 V 0.138636 -0.214494 38 V 0.140109 -0.210254 39 V 0.156058 -0.225798 40 V 0.165485 -0.197084 41 V 0.179581 -0.216202 42 V 0.185502 -0.207829 43 V 0.189860 -0.214366 44 V 0.203146 -0.217397 45 V 0.205689 -0.238993 46 V 0.209841 -0.244565 47 V 0.210876 -0.255900 48 V 0.212356 -0.238425 49 V 0.219692 -0.221978 50 V 0.221224 -0.212583 51 V 0.222682 -0.224493 52 V 0.234447 -0.256048 53 V 0.279236 -0.063808 54 V 0.288637 -0.119640 55 V 0.294532 -0.095715 56 V 0.299878 -0.102752 57 V 0.331083 -0.035817 Total kinetic energy from orbitals=-3.430474719533D+01 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RPM6|ZDO|C8H8O2S1|AMS1015|08-Feb-20 18|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultra fine pop=full gfprint||Title Card Required||0,1|C,-2.7356144934,-1.098 2001452,0.4743100792|C,-1.5900372305,-1.5432310429,-0.0945525369|C,-0. 5949130229,-0.6203207181,-0.6356664876|C,-0.8728870931,0.8084740485,-0 .5302946479|C,-2.1107541324,1.2227423931,0.1207942929|C,-3.0048313305, 0.3199199019,0.5891059565|H,1.2372363323,-0.5338531218,-1.7829571697|H ,-3.4853216552,-1.7883815763,0.8616620676|H,-1.3783790939,-2.607830926 1,-0.1856786798|C,0.6135152846,-1.0863143082,-1.0878720535|C,0.0697547 019,1.7371493656,-0.8871102036|H,-2.2910365134,2.2950739588,0.20503760 7|H,-3.9365545128,0.6252756847,1.0599305503|H,-0.0230181083,2.78366093 14,-0.6210597514|O,1.4791620871,1.1627788453,0.5271125219|S,1.98188806 72,-0.1993597776,0.6028374265|O,3.244434158,-0.7110098114,0.1750693962 |H,0.854831238,-2.1416675475,-1.0877466406|H,0.8903543174,1.5379078459 ,-1.5666637268||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD= 5.875e-009|RMSF=4.694e-006|Dipole=-1.1060093,0.2403747,0.1462218|PG=C0 1 [X(C8H8O2S1)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:04:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Transition_Min_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7356144934,-1.0982001452,0.4743100792 C,0,-1.5900372305,-1.5432310429,-0.0945525369 C,0,-0.5949130229,-0.6203207181,-0.6356664876 C,0,-0.8728870931,0.8084740485,-0.5302946479 C,0,-2.1107541324,1.2227423931,0.1207942929 C,0,-3.0048313305,0.3199199019,0.5891059565 H,0,1.2372363323,-0.5338531218,-1.7829571697 H,0,-3.4853216552,-1.7883815763,0.8616620676 H,0,-1.3783790939,-2.6078309261,-0.1856786798 C,0,0.6135152846,-1.0863143082,-1.0878720535 C,0,0.0697547019,1.7371493656,-0.8871102036 H,0,-2.2910365134,2.2950739588,0.205037607 H,0,-3.9365545128,0.6252756847,1.0599305503 H,0,-0.0230181083,2.7836609314,-0.6210597514 O,0,1.4791620871,1.1627788453,0.5271125219 S,0,1.9818880672,-0.1993597776,0.6028374265 O,0,3.244434158,-0.7110098114,0.1750693962 H,0,0.854831238,-2.1416675475,-1.0877466406 H,0,0.8903543174,1.5379078459,-1.5666637268 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6092 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5125 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6109 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9037 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4931 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1833 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9945 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.8337 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6096 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1081 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8567 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.0129 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0863 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3412 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 82.0886 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.9399 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7444 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1575 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9917 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8951 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0608 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6088 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7725 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3406 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5795 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6011 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4625 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5159 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8061 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1849 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1328 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.246 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8432 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.9273 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4258 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.6583 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6955 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9425 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1069 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5311 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3991 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.816 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 22.5773 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8022 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3852 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.2215 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1737 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.944 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4917 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3906 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.6122 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.5046 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,16) -66.9928 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 104.3364 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735614 -1.098200 0.474310 2 6 0 -1.590037 -1.543231 -0.094553 3 6 0 -0.594913 -0.620321 -0.635666 4 6 0 -0.872887 0.808474 -0.530295 5 6 0 -2.110754 1.222742 0.120794 6 6 0 -3.004831 0.319920 0.589106 7 1 0 1.237236 -0.533853 -1.782957 8 1 0 -3.485322 -1.788382 0.861662 9 1 0 -1.378379 -2.607831 -0.185679 10 6 0 0.613515 -1.086314 -1.087872 11 6 0 0.069755 1.737149 -0.887110 12 1 0 -2.291037 2.295074 0.205038 13 1 0 -3.936555 0.625276 1.059931 14 1 0 -0.023018 2.783661 -0.621060 15 8 0 1.479162 1.162779 0.527113 16 16 0 1.981888 -0.199360 0.602837 17 8 0 3.244434 -0.711010 0.175069 18 1 0 0.854831 -2.141668 -1.087747 19 1 0 0.890354 1.537908 -1.566664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458255 1.461109 0.000000 4 C 2.848577 2.496937 1.459393 0.000000 5 C 2.429444 2.822788 2.503375 1.458715 0.000000 6 C 1.448006 2.437286 2.862137 2.457016 1.354171 7 H 4.604051 3.444275 2.163452 2.797075 4.233077 8 H 1.090162 2.136948 3.458442 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470652 3.911980 10 C 3.695568 2.459898 1.371838 2.471944 3.770181 11 C 4.214590 3.760845 2.462249 1.370521 2.456645 12 H 3.432851 3.913277 3.476082 2.182164 1.090639 13 H 2.180729 3.397263 3.948813 3.456651 2.138338 14 H 4.860747 4.631928 3.451720 2.152180 2.710250 15 O 4.783216 4.138713 2.972085 2.603032 3.613335 16 S 4.804088 3.879561 2.889810 3.232562 4.359411 17 O 6.000037 4.912983 3.925061 4.445076 5.693890 18 H 4.052178 2.705909 2.149565 3.463972 4.644838 19 H 4.925677 4.220530 2.780418 2.171441 3.457383 6 7 8 9 10 6 C 0.000000 7 H 4.934648 0.000000 8 H 2.179471 5.556114 0.000000 9 H 3.437639 3.700558 2.491511 0.000000 10 C 4.228733 1.085074 4.592825 2.663946 0.000000 11 C 3.693350 2.706106 5.303408 4.633352 2.882348 12 H 2.135005 4.940006 4.304890 5.002407 4.641317 13 H 1.087670 6.016120 2.463466 4.306830 5.314671 14 H 4.052867 3.734186 5.923646 5.576266 3.949658 15 O 4.562943 2.876371 5.785099 4.784466 2.901024 16 S 5.013702 2.521588 5.699330 4.208787 2.348964 17 O 6.347248 2.809643 6.849945 5.009838 2.942381 18 H 4.875268 1.792936 4.770947 2.453215 1.082591 19 H 4.615551 2.111706 6.008952 4.923558 2.681869 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495355 0.000000 14 H 1.083779 2.462735 4.774947 0.000000 15 O 2.077584 3.949712 5.468344 2.490402 0.000000 16 S 3.102622 4.963701 5.993073 3.796839 1.453922 17 O 4.147324 6.299117 7.357665 4.850030 2.598308 18 H 3.962552 5.590389 5.935139 5.024667 3.730540 19 H 1.083916 3.719338 5.570543 1.811164 2.207106 16 17 18 19 16 S 0.000000 17 O 1.427863 0.000000 18 H 2.810852 3.058053 0.000000 19 H 2.986014 3.692283 3.710781 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 2.718587 -1.139765 -0.451007 2 6 0 1.565426 -1.555314 0.124791 3 6 0 0.584555 -0.606293 0.646414 4 6 0 0.885406 0.815566 0.513626 5 6 0 2.130445 1.197289 -0.143652 6 6 0 3.010522 0.271378 -0.593021 7 1 0 -1.247251 -0.468295 1.789204 8 1 0 3.457615 -1.849224 -0.823778 9 1 0 1.336708 -2.614428 0.236337 10 6 0 -0.631655 -1.044071 1.105897 11 6 0 -0.042693 1.765921 0.850948 12 1 0 2.327907 2.264766 -0.248511 13 1 0 3.947520 0.552614 -1.068383 14 1 0 0.067059 2.805435 0.564695 15 8 0 -1.459518 1.186610 -0.553816 16 16 0 -1.983829 -0.168565 -0.603707 17 8 0 -3.254851 -0.651599 -0.167845 18 1 0 -0.889778 -2.095247 1.125985 19 1 0 -0.867119 1.593065 1.533089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111994 0.6908862 0.5919555 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137384717593 -2.153844495934 -0.852278933712 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 2.958226001406 -2.939117343053 0.235821545758 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 1.104648027902 -1.145727121009 1.221545735739 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 1.673174942674 1.541196985100 0.970612688286 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 C5 Shell 5 SP 6 bf 17 - 20 4.025958325728 2.262547409750 -0.271463732464 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 C6 Shell 6 SP 6 bf 21 - 24 5.689062851369 0.512830090911 -1.120647980916 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 H7 Shell 7 S 6 bf 25 - 25 -2.356963550161 -0.884950128565 3.381104660398 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 H8 Shell 8 S 6 bf 26 - 26 6.533946095156 -3.494526642825 -1.556714683451 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 H9 Shell 9 S 6 bf 27 - 27 2.526012442156 -4.940552325379 0.446611449170 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 C10 Shell 10 SP 6 bf 28 - 31 -1.193654665588 -1.973007527580 2.089841558295 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 C11 Shell 11 SP 6 bf 32 - 35 -0.080678833423 3.337107291987 1.608058256103 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 H12 Shell 12 S 6 bf 36 - 36 4.399106592924 4.279786664382 -0.469618132536 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 H13 Shell 13 S 6 bf 37 - 37 7.459731188075 1.044289121711 -2.018950635124 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 H14 Shell 14 S 6 bf 38 - 38 0.126723443929 5.301504665832 1.067119565525 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 O15 Shell 15 SP 6 bf 39 - 42 -2.758090123266 2.242367565445 -1.046560934107 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.748893585767 -0.318541536183 -1.140841705554 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 O17 Shell 17 SP 6 bf 52 - 55 -6.150776408074 -1.231344052638 -0.317181802068 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 H18 Shell 18 S 6 bf 56 - 56 -1.681436457260 -3.959443931364 2.127804063993 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 -1.638618337781 3.010457311657 2.897118067753 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 337.3159054571 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Exo\Transition_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -0.372776946028E-02 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16874 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01846 -0.99244 1 1 C 1S 0.00815 0.29038 -0.16793 0.37550 -0.14892 2 1PX -0.00532 -0.08266 0.03733 -0.01594 0.09563 3 1PY 0.00230 0.06405 -0.03372 0.06207 0.10131 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04711 5 2 C 1S 0.02045 0.31352 -0.15233 0.15300 -0.36895 6 1PX -0.01011 0.00935 -0.02581 0.16206 0.04615 7 1PY 0.00878 0.11233 -0.04612 0.01498 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06751 0.38694 -0.10603 -0.27093 -0.31979 10 1PX -0.02936 0.04238 -0.05035 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00589 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04704 0.38664 -0.09382 -0.29618 0.27747 14 1PX -0.02075 0.01401 -0.05371 0.17127 0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02853 0.20612 16 1PZ 0.00199 -0.02344 0.01598 -0.07354 -0.03553 17 5 C 1S 0.01235 0.31331 -0.14639 0.12577 0.39192 18 1PX -0.00714 -0.03505 -0.00818 0.14046 -0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09073 0.00509 20 1PZ 0.00259 0.01690 0.00182 -0.06990 0.01300 21 6 C 1S 0.00692 0.28446 -0.16342 0.35599 0.19451 22 1PX -0.00476 -0.10052 0.04689 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0.01603 -0.00724 -0.04664 0.01549 43 16 S 1S 0.62414 -0.03483 0.04120 0.03670 -0.00783 44 1PX -0.15327 0.15560 0.28708 -0.00749 -0.03910 45 1PY 0.12465 0.09543 0.32019 0.08977 0.01915 46 1PZ 0.11725 -0.01001 -0.05762 -0.04703 -0.01500 47 1D 0 -0.05507 0.00334 -0.01127 -0.01131 -0.00328 48 1D+1 -0.02963 0.01632 0.02714 -0.00320 -0.00484 49 1D-1 -0.01113 0.00665 0.01362 0.00006 0.00207 50 1D+2 0.00542 -0.02479 -0.07263 -0.01775 0.00298 51 1D-2 0.07480 -0.00618 0.00814 0.01073 0.00621 52 17 O 1S 0.47651 -0.24410 -0.49698 -0.03439 0.04955 53 1PX 0.23620 -0.07415 -0.13657 -0.01029 0.00387 54 1PY 0.11715 -0.02572 -0.02519 0.01212 0.00987 55 1PZ -0.06824 0.03241 0.05099 -0.00947 -0.00913 56 18 H 1S 0.03374 0.05443 -0.01882 -0.10070 -0.13832 57 19 H 1S 0.03050 0.07831 0.01718 -0.15474 0.09023 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26577 0.10559 0.14544 -0.19172 2 1PX -0.08560 0.18384 0.14762 0.00135 -0.05208 3 1PY -0.16064 0.08738 0.17027 -0.11662 0.12762 4 1PZ 0.04257 -0.09419 -0.07209 -0.00367 0.02520 5 2 C 1S 0.26836 -0.20909 -0.29715 -0.04869 0.12727 6 1PX 0.17804 0.11898 0.02564 0.16425 -0.19336 7 1PY -0.03353 -0.05230 0.20079 -0.04619 0.03844 8 1PZ -0.08745 -0.06514 -0.00816 -0.09062 0.09386 9 3 C 1S -0.15304 -0.16660 0.20028 -0.16262 0.13013 10 1PX 0.14891 -0.23831 0.02317 -0.05170 0.10682 11 1PY 0.04238 -0.03088 0.31805 0.09741 -0.10793 12 1PZ -0.06096 0.10573 0.00146 0.00066 -0.07645 13 4 C 1S 0.10521 -0.20154 0.22711 0.13991 -0.15580 14 1PX -0.14440 -0.18319 -0.10341 0.08944 -0.12488 15 1PY 0.13548 0.11255 -0.28260 0.08291 -0.05998 16 1PZ 0.06295 0.08343 0.06123 -0.03760 0.06836 17 5 C 1S -0.29640 -0.17199 -0.28256 0.08110 -0.10915 18 1PX -0.14322 0.15734 -0.06829 -0.15539 0.19425 19 1PY 0.05006 -0.02314 -0.18795 0.05889 -0.06539 20 1PZ 0.07048 -0.08484 0.03769 0.08281 -0.10091 21 6 C 1S -0.25341 0.30966 0.09793 -0.16781 0.18870 22 1PX 0.03507 0.12679 0.06211 -0.05789 0.07496 23 1PY -0.20858 -0.13700 -0.22855 -0.06906 0.10491 24 1PZ -0.01923 -0.06662 -0.03093 0.02955 -0.03905 25 7 H 1S -0.12881 0.21034 -0.07593 0.10793 -0.17716 26 8 H 1S 0.15551 0.17757 0.05645 0.11270 -0.16628 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02148 0.06551 28 10 C 1S -0.32729 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03947 -0.09167 0.07836 -0.16435 0.11441 30 1PY 0.00042 0.01059 0.15467 0.00908 0.03070 31 1PZ 0.01144 0.05289 -0.03183 0.01548 -0.11703 32 11 C 1S 0.37822 0.26301 -0.15397 -0.11648 0.20958 33 1PX 0.01656 -0.09876 0.03089 0.14314 -0.11425 34 1PY 0.00056 0.04047 -0.18318 -0.06419 0.09308 35 1PZ -0.00078 0.05378 0.00328 -0.01977 0.09785 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 37 13 H 1S -0.12191 0.19837 0.04968 -0.12430 0.15276 38 14 H 1S 0.17366 0.12867 -0.17567 -0.08343 0.13065 39 15 O 1S 0.05050 -0.04619 -0.03665 -0.41140 -0.30352 40 1PX 0.03123 0.04679 -0.00920 -0.08619 -0.05595 41 1PY 0.03598 0.02006 -0.03586 -0.24656 -0.16216 42 1PZ 0.03220 0.06666 -0.02038 -0.03960 0.01659 43 16 S 1S -0.03710 0.01419 0.00790 0.41385 0.31705 44 1PX -0.04398 0.04526 -0.00499 0.07479 0.00704 45 1PY 0.01866 -0.04691 0.01636 -0.03752 -0.00533 46 1PZ -0.01791 0.06679 -0.02189 0.00021 -0.04349 47 1D 0 -0.00343 0.01119 -0.00360 0.00862 -0.00013 48 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00607 50 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 51 1D-2 0.00602 -0.00886 0.00420 -0.00765 -0.00220 52 17 O 1S 0.06762 -0.04544 0.00986 -0.41208 -0.29649 53 1PX -0.00663 0.01564 -0.00522 0.19165 0.15651 54 1PY 0.00847 -0.01254 0.00731 0.05164 0.06856 55 1PZ -0.00957 0.02529 -0.01154 -0.04629 -0.07747 56 18 H 1S -0.14469 0.15786 -0.17707 0.06745 -0.15042 57 19 H 1S 0.16103 0.18875 -0.07484 -0.11670 0.17103 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S 0.03271 -0.03113 0.18268 0.00428 -0.02844 2 1PX 0.27513 -0.12696 0.10994 0.00962 0.16929 3 1PY -0.18983 -0.27659 -0.12775 0.00350 -0.10032 4 1PZ -0.14155 0.06506 -0.05642 -0.09736 -0.02903 5 2 C 1S 0.00749 0.07972 -0.17719 -0.00426 0.00148 6 1PX -0.12530 0.20471 0.06600 -0.09707 -0.06586 7 1PY -0.25006 -0.18306 0.20865 0.02379 -0.07548 8 1PZ 0.05742 -0.09875 -0.03374 -0.08256 0.11050 9 3 C 1S 0.10299 -0.02735 0.21072 0.00368 0.03517 10 1PX -0.15027 -0.07586 -0.14926 -0.06066 0.17267 11 1PY -0.07304 0.27015 -0.03597 -0.01867 0.08686 12 1PZ 0.06408 0.05648 0.06075 -0.23571 0.05443 13 4 C 1S 0.09591 -0.01550 -0.21244 -0.01719 0.06752 14 1PX -0.11846 -0.18836 0.11579 -0.07683 0.14052 15 1PY 0.14143 -0.20245 -0.13189 -0.00394 -0.14864 16 1PZ 0.05572 0.10834 -0.04902 -0.23942 0.02308 17 5 C 1S 0.00206 0.07564 0.17456 0.00560 0.01407 18 1PX -0.00479 0.25130 0.03364 -0.08456 -0.05755 19 1PY 0.27969 0.06209 0.22372 0.04684 0.00845 20 1PZ 0.00068 -0.12407 -0.01633 -0.08626 0.08621 21 6 C 1S 0.04182 -0.02304 -0.19246 -0.01160 -0.01729 22 1PX 0.32491 -0.00219 -0.13983 0.00297 0.14057 23 1PY 0.04224 0.31660 -0.03660 -0.02920 0.02767 24 1PZ 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0.02013 0.07739 -0.01235 44 1PX -0.01562 0.05017 -0.02913 0.20618 -0.31392 45 1PY 0.03577 0.00320 0.01828 -0.30807 -0.12382 46 1PZ -0.10654 0.12520 -0.02461 0.27356 0.02502 47 1D 0 -0.01297 0.00984 -0.00221 0.01954 0.00902 48 1D+1 -0.00109 0.00386 0.00299 -0.01029 -0.02040 49 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00237 50 1D+2 -0.00131 0.00341 0.00630 0.03312 0.04814 51 1D-2 0.00734 0.00049 -0.00742 0.03789 -0.02841 52 17 O 1S 0.03599 0.03202 -0.02084 -0.06358 -0.31540 53 1PX -0.04657 -0.01049 0.00251 0.27851 0.38448 54 1PY 0.00605 -0.00709 0.03692 -0.20126 0.17826 55 1PZ -0.05935 0.09073 -0.04090 0.17374 -0.18963 56 18 H 1S -0.07756 -0.20237 -0.17717 -0.01965 0.04173 57 19 H 1S -0.18787 0.15696 0.12324 -0.08718 0.08516 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02329 0.02696 0.03765 -0.05881 0.00801 2 1PX 0.20276 -0.22868 -0.12242 -0.10165 0.11276 3 1PY 0.01524 0.07474 0.17686 -0.02847 0.30334 4 1PZ -0.07560 0.13371 0.05221 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1PX 0.06181 -0.02733 -0.21438 -0.00950 0.10212 45 1PY 0.22086 -0.00738 0.14101 0.03317 -0.15826 46 1PZ 0.34472 0.01213 0.26334 0.04908 -0.04010 47 1D 0 0.02517 0.00338 0.01994 0.01325 -0.00745 48 1D+1 -0.00741 -0.00589 -0.02288 -0.00840 0.00148 49 1D-1 0.03560 -0.00643 0.02978 -0.00830 -0.01524 50 1D+2 -0.04123 0.00036 0.02531 0.00634 -0.00608 51 1D-2 -0.03919 -0.00124 -0.06336 -0.01590 0.05732 52 17 O 1S 0.08927 -0.02430 -0.14031 -0.00546 0.01102 53 1PX -0.13432 0.03741 0.13282 0.00436 0.10328 54 1PY 0.13564 0.01141 0.36532 0.06510 -0.26197 55 1PZ 0.40545 0.00880 0.15487 0.07316 -0.04554 56 18 H 1S -0.00245 0.02403 -0.09942 -0.26712 -0.26887 57 19 H 1S 0.10998 -0.09514 -0.11397 -0.27055 0.09141 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 -0.02965 0.00487 0.01692 -0.00621 2 1PX 0.10789 -0.27341 -0.08999 0.02550 -0.01674 3 1PY -0.15883 0.04008 0.02209 0.30212 -0.04342 4 1PZ 0.29499 0.12314 -0.25722 0.06178 0.02574 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852394 Mulliken charges: 1 1 C -0.055108 2 C -0.259786 3 C 0.204482 4 C -0.142518 5 C -0.069793 6 C -0.221131 7 H 0.178580 8 H 0.141275 9 H 0.160587 10 C -0.543411 11 C -0.089195 12 H 0.143325 13 H 0.154487 14 H 0.147750 15 O -0.638817 16 S 1.198142 17 O -0.633172 18 H 0.176698 19 H 0.147606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099199 3 C 0.204482 4 C -0.142518 5 C 0.073533 6 C -0.066645 10 C -0.188134 11 C 0.206161 15 O -0.638817 16 S 1.198142 17 O -0.633172 APT charges: 1 1 C 0.118556 2 C -0.407775 3 C 0.488801 4 C -0.430041 5 C 0.039141 6 C -0.438936 7 H 0.186824 8 H 0.172901 9 H 0.183923 10 C -0.885514 11 C 0.039278 12 H 0.161261 13 H 0.201002 14 H 0.185737 15 O -0.536342 16 S 1.399868 17 O -0.835878 18 H 0.227736 19 H 0.129439 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291457 2 C -0.223851 3 C 0.488801 4 C -0.430041 5 C 0.200402 6 C -0.237935 10 C -0.470954 11 C 0.354454 15 O -0.536342 16 S 1.399868 17 O -0.835878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8210 Y= 0.5587 Z= -0.3795 Tot= 2.9007 N-N= 3.373159054571D+02 E-N=-6.031484452715D+02 KE=-3.430474719577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903639 2 O -1.101680 -1.079831 3 O -1.080567 -0.893088 4 O -1.018456 -1.014050 5 O -0.992439 -1.003334 6 O -0.905689 -0.908853 7 O -0.848911 -0.859793 8 O -0.775899 -0.777239 9 O -0.747673 -0.660471 10 O -0.716776 -0.679350 11 O -0.636864 -0.621374 12 O -0.613540 -0.579001 13 O -0.593763 -0.609631 14 O -0.561404 -0.453687 15 O -0.544893 -0.420875 16 O -0.540174 -0.425631 17 O -0.531523 -0.525532 18 O -0.518628 -0.427123 19 O -0.513115 -0.530797 20 O -0.496811 -0.469515 21 O -0.481667 -0.445756 22 O -0.457808 -0.442643 23 O -0.443664 -0.332510 24 O -0.436216 -0.436617 25 O -0.427612 -0.277561 26 O -0.401422 -0.384036 27 O -0.380397 -0.366189 28 O -0.343873 -0.288717 29 O -0.312838 -0.335531 30 V -0.038830 -0.289049 31 V -0.013111 -0.177999 32 V 0.022817 -0.163631 33 V 0.030636 -0.238929 34 V 0.040736 -0.195642 35 V 0.088664 -0.205931 36 V 0.100927 -0.068809 37 V 0.138636 -0.214494 38 V 0.140109 -0.210254 39 V 0.156058 -0.225798 40 V 0.165485 -0.197084 41 V 0.179581 -0.216202 42 V 0.185502 -0.207829 43 V 0.189860 -0.214366 44 V 0.203146 -0.217397 45 V 0.205689 -0.238993 46 V 0.209841 -0.244565 47 V 0.210876 -0.255900 48 V 0.212356 -0.238425 49 V 0.219692 -0.221978 50 V 0.221224 -0.212583 51 V 0.222682 -0.224493 52 V 0.234447 -0.256048 53 V 0.279236 -0.063808 54 V 0.288637 -0.119640 55 V 0.294532 -0.095715 56 V 0.299878 -0.102752 57 V 0.331083 -0.035817 Total kinetic energy from orbitals=-3.430474719577D+01 Exact polarizability: 159.955 11.126 117.262 -17.457 0.060 47.186 Approx polarizability: 127.247 14.940 106.607 -18.812 -1.834 37.923 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 --- -351.5024 -2.1341 -1.4016 -0.5335 0.0377 0.3695 Low frequencies --- 0.8390 66.0941 95.9926 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2749938 37.4073095 41.2823472 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 -- -351.5024 66.0941 95.9926 Red. masses -- 7.2495 7.5113 5.8495 Frc consts -- 0.5277 0.0193 0.0318 IR Inten -- 33.3256 3.0364 0.9163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.7730 158.3302 218.2761 Red. masses -- 4.9990 13.1323 5.5495 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9415 6.9586 38.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.04 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 19 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 7 8 9 A A A Frequencies -- 239.2735 291.7571 303.9986 Red. masses -- 3.7027 10.5564 10.8738 Frc consts -- 0.1249 0.5294 0.5921 IR Inten -- 8.2792 42.1619 109.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.46 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.21 17 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 19 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 10 11 12 A A A Frequencies -- 348.0282 419.6478 436.5397 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6212 4.4550 8.3254 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.2509 489.3904 558.2138 Red. masses -- 2.8237 4.8021 6.7800 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6019 0.5119 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.5359 712.6786 747.5066 Red. masses -- 1.4184 1.7322 1.1258 Frc consts -- 0.4183 0.5184 0.3706 IR Inten -- 21.3855 0.6854 7.5399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.09 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.7970 822.3773 855.4546 Red. masses -- 1.2855 5.2307 2.8850 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.7246 5.3823 28.5591 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.3831 897.8470 945.4664 Red. masses -- 4.4469 1.6018 1.5384 Frc consts -- 2.0912 0.7608 0.8102 IR Inten -- 84.2752 16.4539 6.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 19 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6308 962.5783 985.6929 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0082 1.4705 3.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5619 1058.0235 1106.3653 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5102 19.8368 4.0107 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 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9197 1178.5575 1194.4464 Red. masses -- 1.3699 11.5591 1.0587 Frc consts -- 1.0991 9.4597 0.8900 IR Inten -- 11.9718 266.7469 1.8164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4419 1301.9176 1322.5886 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1160 23.0279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6718 1382.1763 1448.0903 Red. masses -- 1.9048 1.9546 6.5213 Frc consts -- 2.0747 2.2000 8.0570 IR Inten -- 7.2017 14.5203 16.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.7609 1651.1244 1658.8258 Red. masses -- 8.3365 9.6259 9.8551 Frc consts -- 12.1495 15.4614 15.9777 IR Inten -- 140.3277 98.4139 18.0628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 19 1 0.22 0.06 0.05 0.19 0.06 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.2799 2707.7505 2709.9273 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6777 34.8027 63.6202 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 19 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8966 2746.8361 2756.4943 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5800 50.2043 71.9031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2322 2765.5653 2776.0141 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1280 209.3905 112.0118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 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 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.19 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.69 -0.19 0.02 0.22 -0.06 -0.02 -0.17 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.345722612.212063048.77848 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01120 0.69089 0.59196 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.09 138.11 155.06 227.80 314.05 (Kelvin) 344.26 419.77 437.39 500.73 603.78 628.08 644.93 704.12 803.14 1017.99 1025.38 1075.49 1170.87 1183.22 1230.81 1285.38 1291.80 1360.31 1374.94 1384.93 1418.19 1497.13 1522.26 1591.81 1678.94 1695.68 1718.54 1829.32 1873.17 1902.91 1956.26 1988.64 2083.48 2262.85 2375.60 2386.68 2495.24 3895.84 3898.98 3947.85 3952.08 3965.98 3972.79 3979.03 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.597 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857207D-44 -44.066914 -101.467820 Total V=0 0.400220D+17 16.602299 38.228207 Vib (Bot) 0.104635D-57 -57.980322 -133.504625 Vib (Bot) 1 0.312205D+01 0.494440 1.138490 Vib (Bot) 2 0.213958D+01 0.330328 0.760608 Vib (Bot) 3 0.190129D+01 0.279048 0.642532 Vib (Bot) 4 0.127751D+01 0.106365 0.244915 Vib (Bot) 5 0.906862D+00 -0.042459 -0.097765 Vib (Bot) 6 0.819755D+00 -0.086316 -0.198749 Vib (Bot) 7 0.654824D+00 -0.183875 -0.423388 Vib (Bot) 8 0.624170D+00 -0.204697 -0.471333 Vib (Bot) 9 0.530805D+00 -0.275065 -0.633360 Vib (Bot) 10 0.418534D+00 -0.378270 -0.870998 Vib (Bot) 11 0.397092D+00 -0.401109 -0.923588 Vib (Bot) 12 0.383112D+00 -0.416674 -0.959427 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081810 Vib (Bot) 14 0.278912D+00 -0.554532 -1.276858 Vib (V=0) 0.488531D+03 2.688892 6.191402 Vib (V=0) 1 0.366184D+01 0.563699 1.297965 Vib (V=0) 2 0.269722D+01 0.430917 0.992223 Vib (V=0) 3 0.246594D+01 0.391982 0.902571 Vib (V=0) 4 0.187187D+01 0.272277 0.626940 Vib (V=0) 5 0.153557D+01 0.186269 0.428899 Vib (V=0) 6 0.146021D+01 0.164415 0.378579 Vib (V=0) 7 0.132389D+01 0.121852 0.280575 Vib (V=0) 8 0.129974D+01 0.113857 0.262166 Vib (V=0) 9 0.122921D+01 0.089628 0.206376 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113850D+01 0.056333 0.129711 Vib (V=0) 12 0.112990D+01 0.053040 0.122130 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956959D+06 5.980893 13.771516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000232 0.000001051 0.000002073 2 6 0.000001880 0.000000522 -0.000000522 3 6 -0.000006901 0.000001849 0.000004423 4 6 -0.000007857 -0.000007753 -0.000008221 5 6 0.000001468 0.000000559 0.000000420 6 6 -0.000000285 -0.000001296 0.000000566 7 1 -0.000003146 -0.000000244 -0.000006179 8 1 -0.000000120 0.000000086 -0.000000077 9 1 -0.000001044 -0.000000075 -0.000002250 10 6 0.000004310 -0.000002385 -0.000001099 11 6 -0.000002977 0.000008754 -0.000012894 12 1 -0.000000493 0.000000028 -0.000001508 13 1 -0.000000067 -0.000000135 0.000000037 14 1 0.000007701 -0.000000722 0.000010880 15 8 -0.000003338 0.000006301 0.000005988 16 16 0.000012693 -0.000000106 0.000013551 17 8 0.000001401 -0.000000896 -0.000003523 18 1 -0.000001406 -0.000002830 0.000000060 19 1 -0.000001587 -0.000002707 -0.000001725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013551 RMS 0.000004694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038920 RMS 0.000008244 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 --- -0.04907 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07159 0.08029 0.08476 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24759 0.26095 0.26240 0.26410 Eigenvalues --- 0.26901 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31129 0.40350 0.41657 0.43525 0.45663 Eigenvalues --- 0.49733 0.64046 0.64530 0.67275 0.71106 Eigenvalues --- 0.96962 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74610 -0.32288 -0.27503 0.21040 0.16767 D30 A29 R7 R6 R9 1 0.16647 -0.15382 0.12879 -0.11360 0.11277 Angle between quadratic step and forces= 75.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019100 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58991 0.00001 0.00000 0.00002 0.00002 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92607 0.00002 0.00000 -0.00004 -0.00004 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74751 0.00001 0.00000 0.00001 0.00001 2.74753 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10303 -0.00001 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00001 0.00000 0.00001 0.00001 2.12252 A10 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 0.00002 0.00000 -0.00001 -0.00001 2.11016 A12 2.10300 -0.00001 0.00000 -0.00001 -0.00001 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00002 -0.00002 2.14664 A20 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A23 1.67301 0.00003 0.00000 0.00003 0.00003 1.67305 A24 2.16443 0.00000 0.00000 -0.00006 -0.00006 2.16438 A25 1.72938 -0.00003 0.00000 -0.00036 -0.00036 1.72903 A26 1.97818 0.00000 0.00000 0.00005 0.00005 1.97823 A27 1.43272 0.00000 0.00000 0.00017 0.00017 1.43289 A28 2.12825 0.00004 0.00000 -0.00002 -0.00002 2.12823 A29 2.24701 0.00000 0.00000 -0.00005 -0.00005 2.24697 D1 -0.02020 0.00000 0.00000 0.00008 0.00008 -0.02013 D2 -3.14145 0.00000 0.00000 0.00011 0.00011 -3.14134 D3 3.12231 0.00000 0.00000 0.00003 0.00003 3.12234 D4 0.00106 0.00000 0.00000 0.00007 0.00007 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13476 0.00000 0.00000 -0.00004 -0.00004 -3.13481 D7 -3.13762 0.00000 0.00000 0.00003 0.00003 -3.13759 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01011 0.00000 0.00000 -0.00007 -0.00007 0.01004 D10 3.02991 0.00000 0.00000 -0.00008 -0.00008 3.02983 D11 3.13221 0.00000 0.00000 -0.00010 -0.00010 3.13211 D12 -0.13118 0.00000 0.00000 -0.00012 -0.00012 -0.13130 D13 0.01407 0.00000 0.00000 0.00000 0.00000 0.01407 D14 3.02265 0.00000 0.00000 -0.00016 -0.00016 3.02249 D15 -3.00428 -0.00001 0.00000 0.00002 0.00002 -3.00427 D16 0.00429 -0.00001 0.00000 -0.00014 -0.00014 0.00415 D17 2.77234 -0.00001 0.00000 -0.00008 -0.00008 2.77225 D18 0.03364 0.00000 0.00000 -0.00005 -0.00005 0.03359 D19 -0.49612 0.00000 0.00000 -0.00010 -0.00010 -0.49622 D20 3.04836 0.00000 0.00000 -0.00007 -0.00007 3.04830 D21 -0.02959 0.00000 0.00000 0.00006 0.00006 -0.02953 D22 3.12314 0.00000 0.00000 0.00008 0.00008 3.12322 D23 -3.03874 0.00000 0.00000 0.00022 0.00022 -3.03852 D24 0.11399 0.00000 0.00000 0.00024 0.00024 0.11423 D25 -2.90421 0.00000 0.00000 0.00041 0.00041 -2.90380 D26 -1.07889 -0.00002 0.00000 0.00001 0.00001 -1.07889 D27 0.39405 0.00000 0.00000 0.00023 0.00023 0.39428 D28 0.10127 0.00000 0.00000 0.00025 0.00025 0.10151 D29 1.92659 -0.00002 0.00000 -0.00016 -0.00016 1.92643 D30 -2.88366 0.00000 0.00000 0.00007 0.00007 -2.88359 D31 0.02048 0.00000 0.00000 -0.00006 -0.00006 0.02043 D32 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D33 -3.13272 0.00000 0.00000 -0.00008 -0.00008 -3.13280 D34 0.00682 0.00000 0.00000 -0.00005 -0.00005 0.00677 D35 0.98807 0.00000 0.00000 0.00039 0.00039 0.98845 D36 -3.13295 0.00000 0.00000 0.00034 0.00034 -3.13261 D37 -1.16925 0.00001 0.00000 0.00044 0.00044 -1.16881 D38 1.82101 -0.00001 0.00000 -0.00060 -0.00060 1.82041 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.184496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6109 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9037 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4931 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9945 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8337 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6096 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1081 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8567 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0129 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0863 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3412 -DE/DX = 0.0 ! ! A27 A(15,11,19) 82.0886 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9399 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1575 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9917 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8951 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0608 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6088 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7725 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5795 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6011 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4625 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5159 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8061 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1849 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1328 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.246 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8432 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9273 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4258 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6583 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6955 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9425 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1069 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5311 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3991 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.816 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5773 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8022 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3852 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2215 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1737 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.944 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4917 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3906 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6122 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.5046 -DE/DX = 0.0 ! ! D37 D(19,11,15,16) -66.9928 -DE/DX = 0.0 ! ! 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:04:27 2018.