Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6176. 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 27-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\extension\TS\endo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 0.58015 -0.29462 1.72007 C 0.23547 0.88288 1.00087 C -0.59542 -1.52547 0.03491 C 0.16777 -1.52075 1.23726 H 1.25733 -0.22327 2.57269 H 0.50242 -2.45465 1.67527 H -0.78476 -2.46107 -0.49617 H 0.62323 1.83974 1.35565 C -1.56109 -0.40276 -0.16497 C -1.07123 0.92079 0.3074 C -1.74089 2.06613 0.1162 C -2.76219 -0.61687 -0.71473 H -3.4994 0.16205 -0.85699 H -3.09758 -1.58505 -1.05949 H -2.68973 2.12751 -0.39398 H -1.39015 3.02443 0.4676 S 1.40177 0.38956 -0.79812 O 0.63324 -0.87656 -1.14673 O 2.75864 0.41173 -0.31785 Add virtual bond connecting atoms O18 and C3 Dist= 3.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4222 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3808 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0912 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4798 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4241 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4943 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.824 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4882 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3382 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3405 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.079 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.5216 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4395 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0792 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.4339 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1075 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 118.3772 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 118.1777 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.3263 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.4109 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 117.1778 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 100.6483 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.8052 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 96.114 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 94.6664 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.2718 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 122.0952 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.2335 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 114.3945 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.9823 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 124.6197 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 114.6209 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 121.9968 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.3789 calculate D2E/DX2 analytically ! ! A22 A(10,11,15) 123.7345 calculate D2E/DX2 analytically ! ! A23 A(10,11,16) 123.3581 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 112.9042 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 123.3976 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 123.557 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0452 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 124.4256 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.1987 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -175.9782 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 34.5711 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.9686 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -152.4194 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.3766 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.3782 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -173.2653 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.5105 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -30.1717 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 150.4687 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 179.7591 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) 0.3995 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 168.2117 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -4.6849 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -36.369 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 150.7345 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 64.5599 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -108.3367 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 38.282 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -141.0665 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -165.6448 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 15.0066 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -66.214 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,12) 114.4374 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -49.5133 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) -172.0713 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 69.2798 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -5.1094 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) 174.2403 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) 174.212 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) -6.4384 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,13) 178.5638 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,14) -1.2337 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -0.7152 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) 179.4872 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,15) 179.3543 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,16) -1.3351 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) 0.0514 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) 179.362 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) 101.8998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.580151 -0.294623 1.720067 2 6 0 0.235469 0.882882 1.000873 3 6 0 -0.595420 -1.525473 0.034911 4 6 0 0.167767 -1.520747 1.237258 5 1 0 1.257330 -0.223267 2.572689 6 1 0 0.502420 -2.454648 1.675270 7 1 0 -0.784758 -2.461071 -0.496167 8 1 0 0.623225 1.839736 1.355648 9 6 0 -1.561088 -0.402758 -0.164968 10 6 0 -1.071227 0.920786 0.307395 11 6 0 -1.740894 2.066125 0.116199 12 6 0 -2.762190 -0.616868 -0.714732 13 1 0 -3.499400 0.162052 -0.856989 14 1 0 -3.097581 -1.585048 -1.059486 15 1 0 -2.689731 2.127513 -0.393984 16 1 0 -1.390148 3.024429 0.467604 17 16 0 1.401766 0.389561 -0.798123 18 8 0 0.633235 -0.876557 -1.146731 19 8 0 2.758636 0.411731 -0.317848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422169 0.000000 3 C 2.395143 2.724634 0.000000 4 C 1.380777 2.416173 1.424119 0.000000 5 H 1.091159 2.176780 3.401285 2.157308 0.000000 6 H 2.161887 3.415433 2.181604 1.084444 2.520776 7 H 3.386468 3.803158 1.092354 2.190040 4.312281 8 H 2.165674 1.091691 3.814980 3.393273 2.477753 9 C 2.854813 2.497934 1.494308 2.490999 3.933251 10 C 2.489962 1.479798 2.506955 2.891511 3.444211 11 C 3.678692 2.467534 3.770715 4.214903 4.501667 12 C 4.147690 3.765436 2.466256 3.634819 5.207552 13 H 4.846907 4.233260 3.475101 4.545965 5.876874 14 H 4.787152 4.630872 2.731678 3.992701 5.832014 15 H 4.585639 3.471531 4.232540 4.912845 5.468693 16 H 4.057936 2.741027 4.639011 4.866014 4.689142 17 S 2.735770 2.200000 2.889646 3.052017 3.429110 18 O 2.925747 2.804647 1.823996 2.512975 3.827580 19 O 3.065588 2.885720 3.889330 3.586841 3.318486 6 7 8 9 10 6 H 0.000000 7 H 2.524283 0.000000 8 H 4.307956 4.889640 0.000000 9 C 3.443079 2.224642 3.480269 0.000000 10 C 3.967493 3.487798 2.194190 1.488240 0.000000 11 C 5.282097 4.667407 2.678907 2.491339 1.340452 12 C 4.443785 2.712765 4.667163 1.338181 2.503693 13 H 5.410547 3.792130 4.970556 2.134234 2.797765 14 H 4.603814 2.536512 5.604143 2.135131 3.500525 15 H 5.955488 4.969353 3.757620 2.780028 2.137213 16 H 5.921195 5.602326 2.499158 3.489266 2.133704 17 S 3.875051 3.605297 2.710694 3.131638 2.760446 18 O 3.235919 2.223651 3.693271 2.450183 2.872301 19 O 4.156821 4.565132 3.065904 4.398497 3.913811 11 12 13 14 15 11 C 0.000000 12 C 2.988636 0.000000 13 H 2.768561 1.081865 0.000000 14 H 4.068648 1.081071 1.804113 0.000000 15 H 1.079049 2.764011 2.175540 3.793724 0.000000 16 H 1.079284 4.066874 3.794297 5.147291 1.798807 17 S 3.677385 4.284668 4.906797 4.920520 4.463648 18 O 3.986334 3.432633 4.270987 3.798494 4.542375 19 O 4.813646 5.629836 6.286177 6.231567 5.712653 16 17 18 19 16 H 0.000000 17 S 4.042200 0.000000 18 O 4.681650 1.521585 0.000000 19 O 4.965434 1.439532 2.619936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580151 -0.294623 1.720067 2 6 0 0.235469 0.882882 1.000873 3 6 0 -0.595420 -1.525473 0.034911 4 6 0 0.167767 -1.520747 1.237258 5 1 0 1.257330 -0.223267 2.572689 6 1 0 0.502420 -2.454648 1.675270 7 1 0 -0.784758 -2.461071 -0.496167 8 1 0 0.623225 1.839736 1.355648 9 6 0 -1.561088 -0.402758 -0.164968 10 6 0 -1.071227 0.920786 0.307395 11 6 0 -1.740894 2.066125 0.116199 12 6 0 -2.762190 -0.616868 -0.714732 13 1 0 -3.499400 0.162052 -0.856989 14 1 0 -3.097581 -1.585048 -1.059486 15 1 0 -2.689731 2.127513 -0.393984 16 1 0 -1.390148 3.024429 0.467604 17 16 0 1.401766 0.389561 -0.798123 18 8 0 0.633235 -0.876557 -1.146731 19 8 0 2.758636 0.411731 -0.317848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6007904 0.9440177 0.8548964 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.096326705281 -0.556757026419 3.250455495792 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.444972268839 1.668404986566 1.891375799377 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 -1.125180687611 -2.882726290829 0.065972164603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.317033731156 -2.873795540073 2.338078711299 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.376009567100 -0.421913812729 4.861677570665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.949436134518 -4.638612706935 3.165801434217 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 H7 Shell 7 S 6 bf 19 - 19 -1.482977770557 -4.650750257749 -0.937619810598 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 20 - 20 1.177725034265 3.476596947482 2.561803388172 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 C9 Shell 9 SP 6 bf 21 - 24 -2.950028603225 -0.761102295407 -0.311744405112 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 C10 Shell 10 SP 6 bf 25 - 28 -2.024325305382 1.740033328473 0.580892300196 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 29 - 32 -3.289812393122 3.904410451099 0.219584222493 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 C12 Shell 12 SP 6 bf 33 - 36 -5.219782467524 -1.165711408291 -1.350647802832 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 H13 Shell 13 S 6 bf 37 - 37 -6.612907373043 0.306234162853 -1.619474573318 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 -5.853579725410 -2.995306413902 -2.002138446049 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 H15 Shell 15 S 6 bf 39 - 39 -5.082854460233 4.020417076990 -0.744521925161 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.626998391694 5.715342519512 0.883643434219 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 S17 Shell 17 SPD 6 bf 41 - 49 2.648954127072 0.736163255866 -1.508233954780 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 O18 Shell 18 SP 6 bf 50 - 53 1.196640854921 -1.656452920438 -2.167007602513 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 O19 Shell 19 SP 6 bf 54 - 57 5.213066827758 0.778058315424 -0.600645736308 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 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 348.4322427516 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=1902639. 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) = 0.240265270389E-02 A.U. after 22 cycles NFock= 21 Conv=0.57D-08 -V/T= 1.0001 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=1.38D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.69D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.63D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=4.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=7.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.60D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.57D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.71D-09 Max=7.26D-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 -- -1.16295 -1.10803 -1.04992 -1.01878 -0.99547 Alpha occ. eigenvalues -- -0.89986 -0.85745 -0.77871 -0.76006 -0.71879 Alpha occ. eigenvalues -- -0.63916 -0.61733 -0.60733 -0.59051 -0.55034 Alpha occ. eigenvalues -- -0.54587 -0.52704 -0.51843 -0.51437 -0.49426 Alpha occ. eigenvalues -- -0.47091 -0.45995 -0.44876 -0.43906 -0.42245 Alpha occ. eigenvalues -- -0.40807 -0.37411 -0.35802 -0.31120 Alpha virt. eigenvalues -- -0.03159 -0.01451 0.01353 0.02286 0.04931 Alpha virt. eigenvalues -- 0.07138 0.09046 0.12481 0.13292 0.14497 Alpha virt. eigenvalues -- 0.15631 0.16167 0.18059 0.19046 0.20099 Alpha virt. eigenvalues -- 0.20254 0.20606 0.20880 0.21426 0.21751 Alpha virt. eigenvalues -- 0.22095 0.22419 0.23306 0.24839 0.25905 Alpha virt. eigenvalues -- 0.26674 0.27158 0.30302 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16295 -1.10803 -1.04992 -1.01878 -0.99547 1 1 C 1S 0.16653 -0.26450 -0.09541 0.39993 -0.12745 2 1PX -0.01606 0.06689 0.02241 -0.02559 0.00418 3 1PY 0.00840 0.01826 -0.00900 -0.06414 -0.11795 4 1PZ -0.07001 0.08263 0.01455 -0.05434 0.01417 5 2 C 1S 0.18365 -0.24866 -0.11316 0.13654 -0.33912 6 1PX 0.01563 0.07448 0.03588 0.08463 0.06949 7 1PY -0.06124 0.08378 0.00663 -0.12370 -0.03414 8 1PZ -0.03781 0.00916 -0.01037 0.09126 0.01348 9 3 C 1S 0.12442 -0.33013 -0.06999 0.10961 0.35691 10 1PX 0.02973 0.00063 0.06571 0.11540 -0.06094 11 1PY 0.05175 -0.09236 -0.00910 -0.03535 0.00200 12 1PZ 0.02210 -0.04644 -0.04508 0.12302 -0.00673 13 4 C 1S 0.13561 -0.28366 -0.07305 0.37232 0.14090 14 1PX 0.00037 0.03738 0.01786 0.02968 -0.06710 15 1PY 0.06129 -0.09244 -0.02592 0.09971 -0.05533 16 1PZ -0.03184 0.06145 -0.00661 0.01140 -0.09015 17 5 H 1S 0.04835 -0.07262 -0.03294 0.15068 -0.05527 18 6 H 1S 0.03470 -0.07935 -0.02207 0.13529 0.05992 19 7 H 1S 0.03147 -0.10592 -0.02331 0.02335 0.16969 20 8 H 1S 0.05906 -0.06874 -0.04831 0.03714 -0.15756 21 9 C 1S 0.10572 -0.35380 -0.19280 -0.30539 0.27780 22 1PX 0.04555 -0.05918 0.03727 0.14069 -0.07191 23 1PY 0.00593 -0.00259 -0.02134 -0.07728 -0.20283 24 1PZ 0.01754 -0.03040 -0.01084 0.06541 -0.06602 25 10 C 1S 0.12372 -0.31760 -0.19101 -0.27099 -0.35244 26 1PX 0.04261 -0.01856 0.03030 0.13733 -0.05178 27 1PY -0.03273 0.06969 0.00168 -0.05145 -0.18199 28 1PZ 0.00525 -0.00022 -0.00127 0.08131 -0.05276 29 11 C 1S 0.03654 -0.13925 -0.13430 -0.29123 -0.34974 30 1PX 0.01838 -0.03824 -0.02170 -0.02195 -0.09090 31 1PY -0.02373 0.07654 0.05411 0.09676 0.07432 32 1PZ 0.00423 -0.00901 -0.00794 0.00583 -0.03695 33 12 C 1S 0.02832 -0.16623 -0.14793 -0.33851 0.30899 34 1PX 0.02227 -0.08676 -0.04967 -0.08662 0.09302 35 1PY 0.00378 -0.01468 -0.01699 -0.04685 -0.04116 36 1PZ 0.00960 -0.04050 -0.02948 -0.04094 0.03255 37 13 H 1S 0.00859 -0.05656 -0.05896 -0.14660 0.09071 38 14 H 1S 0.00861 -0.05607 -0.05048 -0.11739 0.14267 39 15 H 1S 0.01003 -0.04997 -0.05349 -0.13055 -0.10982 40 16 H 1S 0.01276 -0.04363 -0.04583 -0.09669 -0.15177 41 17 S 1S 0.58671 0.15629 0.12197 -0.07070 -0.02740 42 1PX 0.13143 0.24427 -0.27200 0.01925 0.06791 43 1PY -0.14664 0.02989 -0.24072 0.04717 -0.02077 44 1PZ 0.10596 0.02118 -0.12769 0.05546 -0.02349 45 1D 0 -0.03872 -0.01555 -0.01435 0.01132 -0.00652 46 1D+1 0.04074 0.03164 -0.00696 -0.00835 0.00901 47 1D-1 0.01419 0.00223 0.02005 -0.00819 -0.00566 48 1D+2 0.04127 0.03708 -0.05401 0.00266 0.00895 49 1D-2 0.03519 -0.00197 0.04560 -0.01207 0.00178 50 18 O 1S 0.32824 -0.13792 0.67928 -0.15892 0.03672 51 1PX 0.09476 0.06653 0.09442 -0.03082 -0.04682 52 1PY 0.14299 -0.00397 0.17134 -0.05781 -0.04347 53 1PZ 0.08843 -0.05724 0.04918 0.02136 0.03038 54 19 O 1S 0.47336 0.39088 -0.37314 -0.00598 0.09708 55 1PX -0.25501 -0.14443 0.08629 0.00791 -0.01310 56 1PY -0.02826 -0.00088 -0.03260 0.00632 -0.00580 57 1PZ -0.07658 -0.06219 0.02362 0.01628 -0.01610 6 7 8 9 10 O O O O O Eigenvalues -- -0.89986 -0.85745 -0.77871 -0.76006 -0.71879 1 1 C 1S 0.30300 0.24886 -0.01113 -0.17703 0.21235 2 1PX 0.03828 0.04390 0.03885 -0.01798 0.10744 3 1PY 0.15716 -0.24380 0.21915 -0.04282 0.09762 4 1PZ 0.01540 0.07773 -0.00430 -0.08234 0.08854 5 2 C 1S 0.26318 -0.28468 0.27675 0.03945 -0.13700 6 1PX 0.10540 0.06681 0.11668 0.03693 0.20089 7 1PY -0.08583 -0.04719 0.13170 0.07359 -0.13580 8 1PZ 0.10410 0.07664 0.11038 -0.13714 0.12228 9 3 C 1S -0.36464 -0.18303 0.23862 0.04984 0.11517 10 1PX -0.08264 0.10331 0.01201 0.00785 -0.19711 11 1PY 0.06847 -0.07857 -0.18048 -0.09057 0.10564 12 1PZ -0.06579 0.10072 -0.11458 0.14474 -0.14032 13 4 C 1S -0.20987 0.33454 -0.11377 0.13093 -0.23709 14 1PX 0.10322 0.12338 -0.05792 -0.04968 0.00087 15 1PY 0.13596 0.02595 -0.08185 -0.11413 0.16301 16 1PZ 0.15853 0.15527 -0.12979 -0.06623 0.01738 17 5 H 1S 0.16016 0.15220 0.01732 -0.12742 0.18427 18 6 H 1S -0.10568 0.19446 -0.05066 0.09189 -0.18935 19 7 H 1S -0.16995 -0.07904 0.23557 0.02385 0.05760 20 8 H 1S 0.11553 -0.12254 0.23998 0.03802 -0.06669 21 9 C 1S 0.09499 -0.14547 -0.24187 -0.10521 0.19310 22 1PX -0.21089 -0.21519 -0.07311 -0.05192 0.08826 23 1PY 0.01546 0.04401 -0.26624 -0.05030 -0.16060 24 1PZ -0.08692 -0.06899 -0.10289 -0.01126 -0.01706 25 10 C 1S -0.13130 -0.11258 -0.21582 -0.05041 -0.21272 26 1PX 0.08748 -0.20938 0.11317 0.07794 -0.15862 27 1PY -0.12820 0.18256 0.26159 0.07187 -0.02281 28 1PZ 0.03950 -0.06285 0.10449 0.00558 -0.09680 29 11 C 1S -0.30114 0.33480 0.19306 0.01197 0.23883 30 1PX -0.02459 -0.07196 0.00614 0.01880 -0.15599 31 1PY 0.02183 0.03267 0.17292 0.04189 0.16240 32 1PZ -0.00656 -0.02714 0.03088 0.00106 -0.06385 33 12 C 1S 0.37575 0.23616 0.18148 0.10466 -0.21362 34 1PX 0.00972 -0.07979 -0.11407 -0.07592 0.21308 35 1PY 0.00756 0.03600 -0.12561 -0.03334 -0.02235 36 1PZ 0.00626 -0.02273 -0.08020 -0.03108 0.07541 37 13 H 1S 0.16606 0.16212 0.09044 0.06824 -0.19450 38 14 H 1S 0.16556 0.10895 0.18673 0.08668 -0.14736 39 15 H 1S -0.11868 0.20376 0.09215 0.00082 0.21070 40 16 H 1S -0.13349 0.15301 0.18725 0.03053 0.16013 41 17 S 1S 0.05881 -0.03489 -0.09128 0.48292 0.16928 42 1PX -0.05320 0.04332 0.00932 -0.09973 -0.00695 43 1PY 0.00162 -0.06625 0.03601 0.03334 0.00039 44 1PZ 0.02180 -0.06343 0.06400 0.01046 -0.00189 45 1D 0 0.00846 -0.00578 0.00729 0.00574 0.00318 46 1D+1 -0.00548 0.00980 -0.00482 -0.01047 0.00302 47 1D-1 0.00723 0.00355 -0.00327 0.00486 -0.00343 48 1D+2 -0.01062 -0.00965 0.00244 -0.01641 0.00047 49 1D-2 0.00186 0.00743 -0.00827 0.00213 0.00393 50 18 O 1S -0.04614 0.07841 0.13520 -0.43906 -0.14805 51 1PX 0.06303 0.08736 -0.09262 0.16038 -0.00394 52 1PY 0.07198 0.01210 -0.13259 0.24007 0.08705 53 1PZ -0.04792 -0.04128 0.02942 0.05198 0.02659 54 19 O 1S -0.10927 0.01671 0.06366 -0.45508 -0.17401 55 1PX -0.00528 0.01220 0.02208 -0.19804 -0.09878 56 1PY 0.00174 -0.01698 0.01381 0.00327 -0.00467 57 1PZ 0.01403 -0.01394 0.03211 -0.05295 -0.02690 11 12 13 14 15 O O O O O Eigenvalues -- -0.63916 -0.61733 -0.60733 -0.59051 -0.55034 1 1 C 1S 0.03181 0.06430 -0.15008 0.08238 -0.01880 2 1PX 0.18302 0.17637 -0.04670 -0.10286 0.19237 3 1PY -0.03027 0.15894 0.17228 0.24017 0.03014 4 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1PY 1.07110 32 1PZ 1.10191 33 12 C 1S 1.12354 34 1PX 1.03965 35 1PY 1.14512 36 1PZ 1.00750 37 13 H 1S 0.83797 38 14 H 1S 0.84220 39 15 H 1S 0.83823 40 16 H 1S 0.83771 41 17 S 1S 1.86788 42 1PX 0.76812 43 1PY 0.84961 44 1PZ 0.89391 45 1D 0 0.05738 46 1D+1 0.09016 47 1D-1 0.03004 48 1D+2 0.10120 49 1D-2 0.14938 50 18 O 1S 1.89658 51 1PX 1.57554 52 1PY 1.57120 53 1PZ 1.58368 54 19 O 1S 1.87823 55 1PX 1.41046 56 1PY 1.67537 57 1PZ 1.68230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.972776 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.401012 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810391 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.376199 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853359 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822724 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856251 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826254 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.031824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.889770 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.406482 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.315813 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837965 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842203 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838230 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837707 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.807684 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.627004 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.646353 Mulliken charges: 1 1 C 0.027224 2 C -0.401012 3 C 0.189609 4 C -0.376199 5 H 0.146641 6 H 0.177276 7 H 0.143749 8 H 0.173746 9 C -0.031824 10 C 0.110230 11 C -0.406482 12 C -0.315813 13 H 0.162035 14 H 0.157797 15 H 0.161770 16 H 0.162293 17 S 1.192316 18 O -0.627004 19 O -0.646353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173865 2 C -0.227266 3 C 0.333358 4 C -0.198923 9 C -0.031824 10 C 0.110230 11 C -0.082419 12 C 0.004019 17 S 1.192316 18 O -0.627004 19 O -0.646353 APT charges: 1 1 C 0.027224 2 C -0.401012 3 C 0.189609 4 C -0.376199 5 H 0.146641 6 H 0.177276 7 H 0.143749 8 H 0.173746 9 C -0.031824 10 C 0.110230 11 C -0.406482 12 C -0.315813 13 H 0.162035 14 H 0.157797 15 H 0.161770 16 H 0.162293 17 S 1.192316 18 O -0.627004 19 O -0.646353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.173865 2 C -0.227266 3 C 0.333358 4 C -0.198923 9 C -0.031824 10 C 0.110230 11 C -0.082419 12 C 0.004019 17 S 1.192316 18 O -0.627004 19 O -0.646353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0453 Y= 0.1718 Z= 0.1277 Tot= 3.0528 N-N= 3.484322427516D+02 E-N=-6.251182460953D+02 KE=-3.444700445500D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162954 -0.940054 2 O -1.108032 -1.044274 3 O -1.049916 -0.879266 4 O -1.018778 -1.015378 5 O -0.995470 -0.999751 6 O -0.899864 -0.902676 7 O -0.857449 -0.864361 8 O -0.778710 -0.772649 9 O -0.760064 -0.651796 10 O -0.718785 -0.714593 11 O -0.639157 -0.627477 12 O -0.617335 -0.578902 13 O -0.607327 -0.601037 14 O -0.590514 -0.507486 15 O -0.550337 -0.441868 16 O -0.545870 -0.465539 17 O -0.527038 -0.514822 18 O -0.518432 -0.519341 19 O -0.514370 -0.431960 20 O -0.494261 -0.457523 21 O -0.470911 -0.372365 22 O -0.459954 -0.439763 23 O -0.448764 -0.413982 24 O -0.439062 -0.401982 25 O -0.422455 -0.311198 26 O -0.408066 -0.373485 27 O -0.374114 -0.365474 28 O -0.358023 -0.295762 29 O -0.311203 -0.318742 30 V -0.031594 -0.285586 31 V -0.014510 -0.179245 32 V 0.013527 -0.187630 33 V 0.022864 -0.240332 34 V 0.049314 -0.205366 35 V 0.071383 -0.166993 36 V 0.090459 -0.123204 37 V 0.124808 -0.220169 38 V 0.132919 -0.224974 39 V 0.144968 -0.233261 40 V 0.156311 -0.204383 41 V 0.161675 -0.201650 42 V 0.180590 -0.250786 43 V 0.190456 -0.199789 44 V 0.200990 -0.191667 45 V 0.202537 -0.228631 46 V 0.206060 -0.236474 47 V 0.208802 -0.231350 48 V 0.214258 -0.254006 49 V 0.217507 -0.239619 50 V 0.220954 -0.235377 51 V 0.224192 -0.245185 52 V 0.233059 -0.252048 53 V 0.248386 -0.077944 54 V 0.259050 -0.123611 55 V 0.266742 -0.112214 56 V 0.271583 -0.111405 57 V 0.303018 -0.039012 Total kinetic energy from orbitals=-3.444700445500D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.558 15.874 96.445 9.927 5.070 65.695 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 0.000004743 -0.000040237 -0.000024611 2 6 0.007707995 -0.003263037 -0.011904494 3 6 0.017686900 0.009333537 -0.016959281 4 6 -0.000007712 0.000006847 0.000012927 5 1 0.000002054 0.000001255 0.000009443 6 1 0.000001487 -0.000000523 -0.000000203 7 1 -0.000008563 -0.000009228 -0.000001194 8 1 0.000007190 0.000009675 -0.000001878 9 6 0.000001589 0.000006604 -0.000012756 10 6 0.000002637 0.000000201 0.000011243 11 6 -0.000026776 -0.000003127 0.000000385 12 6 -0.000015872 0.000002723 -0.000010340 13 1 -0.000001439 0.000002609 -0.000000625 14 1 0.000001147 0.000000775 0.000003335 15 1 0.000004137 0.000000778 -0.000002519 16 1 0.000004743 0.000003169 -0.000002538 17 16 -0.007752447 0.003265277 0.011881889 18 8 -0.017642503 -0.009310861 0.016993066 19 8 0.000030690 -0.000006434 0.000008150 ------------------------------------------------------------------- Cartesian Forces: Max 0.017686900 RMS 0.005616389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041146916 RMS 0.007270331 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08729 0.00242 0.01083 0.01213 0.01668 Eigenvalues --- 0.01789 0.01867 0.01954 0.02095 0.02269 Eigenvalues --- 0.02680 0.03289 0.04382 0.04468 0.05312 Eigenvalues --- 0.06470 0.08288 0.08504 0.08601 0.09037 Eigenvalues --- 0.09747 0.10313 0.10597 0.10722 0.10766 Eigenvalues --- 0.11534 0.14301 0.14625 0.15111 0.16321 Eigenvalues --- 0.20863 0.25239 0.25714 0.26327 0.26803 Eigenvalues --- 0.26950 0.27342 0.27407 0.27926 0.28192 Eigenvalues --- 0.30867 0.36406 0.37273 0.39972 0.43772 Eigenvalues --- 0.48507 0.50115 0.64085 0.76004 0.77296 Eigenvalues --- 1.09595 Eigenvectors required to have negative eigenvalues: R9 R18 R1 R6 D2 1 -0.74476 0.31576 0.18277 0.17762 0.17532 D9 D4 A28 R2 D19 1 -0.16476 0.15731 -0.15560 -0.14663 0.13484 RFO step: Lambda0=1.220220349D-02 Lambda=-5.98002020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05061732 RMS(Int)= 0.00221799 Iteration 2 RMS(Cart)= 0.00300609 RMS(Int)= 0.00090560 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00090560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68751 0.00008 0.00000 -0.05626 -0.05633 2.63117 R2 2.60929 -0.00252 0.00000 0.04427 0.04442 2.65371 R3 2.06199 0.00001 0.00000 0.00280 0.00280 2.06479 R4 2.06300 0.00001 0.00000 -0.00028 -0.00028 2.06271 R5 2.79641 0.00002 0.00000 -0.00540 -0.00553 2.79089 R6 2.69119 -0.00240 0.00000 -0.05925 -0.05903 2.63216 R7 2.06425 0.00001 0.00000 -0.00325 -0.00325 2.06100 R8 2.82383 -0.00218 0.00000 -0.00892 -0.00893 2.81490 R9 3.44685 -0.03795 0.00000 0.17225 0.17225 3.61910 R10 2.04930 0.00000 0.00000 0.00197 0.00197 2.05127 R11 2.81237 -0.00197 0.00000 -0.00068 -0.00082 2.81155 R12 2.52880 0.00002 0.00000 0.00305 0.00305 2.53185 R13 2.53309 0.00001 0.00000 0.00174 0.00174 2.53483 R14 2.03911 0.00000 0.00000 -0.00001 -0.00001 2.03910 R15 2.03955 0.00000 0.00000 -0.00021 -0.00021 2.03934 R16 2.04443 0.00000 0.00000 -0.00084 -0.00084 2.04358 R17 2.04293 0.00000 0.00000 -0.00048 -0.00048 2.04245 R18 2.87538 0.00154 0.00000 -0.09476 -0.09476 2.78062 R19 2.72032 0.00003 0.00000 -0.01529 -0.01529 2.70503 A1 2.07832 -0.00122 0.00000 0.01436 0.01327 2.09160 A2 2.08451 0.00026 0.00000 0.01249 0.01301 2.09752 A3 2.11372 0.00057 0.00000 -0.02834 -0.02786 2.08586 A4 2.06607 -0.00130 0.00000 0.02562 0.02345 2.08952 A5 2.06259 0.00170 0.00000 0.03484 0.03073 2.09332 A6 2.03028 -0.00102 0.00000 0.00443 0.00163 2.03191 A7 2.10157 -0.00284 0.00000 0.01964 0.01761 2.11918 A8 2.04514 0.00707 0.00000 0.03489 0.03105 2.07619 A9 1.75664 -0.01014 0.00000 -0.05056 -0.04928 1.70736 A10 2.05609 -0.00203 0.00000 -0.00368 -0.00618 2.04991 A11 1.67751 0.01416 0.00000 -0.00620 -0.00626 1.67124 A12 1.65224 -0.00953 0.00000 -0.06525 -0.06446 1.58779 A13 2.04678 -0.00363 0.00000 0.01226 0.01127 2.05805 A14 2.13096 0.00090 0.00000 -0.03194 -0.03170 2.09926 A15 2.09847 0.00231 0.00000 0.01528 0.01535 2.11382 A16 1.99656 -0.00408 0.00000 0.01572 0.01474 2.01130 A17 2.11154 0.00198 0.00000 -0.00743 -0.00695 2.10459 A18 2.17502 0.00212 0.00000 -0.00838 -0.00791 2.16712 A19 2.00051 -0.00057 0.00000 0.00756 0.00636 2.00688 A20 2.12925 0.00027 0.00000 -0.00575 -0.00519 2.12405 A21 2.15337 0.00027 0.00000 -0.00167 -0.00112 2.15225 A22 2.15958 0.00000 0.00000 -0.00056 -0.00056 2.15901 A23 2.15300 0.00000 0.00000 0.00035 0.00035 2.15336 A24 1.97055 0.00000 0.00000 0.00020 0.00020 1.97075 A25 2.15369 0.00000 0.00000 0.00102 0.00102 2.15471 A26 2.15648 0.00000 0.00000 -0.00094 -0.00094 2.15554 A27 1.97301 0.00000 0.00000 -0.00008 -0.00008 1.97293 A28 2.17164 -0.00002 0.00000 0.07287 0.07287 2.24451 A29 2.08041 -0.04115 0.00000 0.01485 0.01485 2.09526 D1 -3.07140 0.00166 0.00000 0.01459 0.01563 -3.05577 D2 0.60338 0.00319 0.00000 -0.11459 -0.11487 0.48851 D3 -0.05181 -0.00183 0.00000 -0.00107 -0.00031 -0.05213 D4 -2.66022 -0.00030 0.00000 -0.13026 -0.13081 -2.79103 D5 -0.00657 -0.00280 0.00000 0.01420 0.01409 0.00752 D6 3.00857 -0.00642 0.00000 -0.02419 -0.02378 2.98479 D7 -3.02405 0.00078 0.00000 0.02713 0.02700 -2.99705 D8 -0.00891 -0.00284 0.00000 -0.01126 -0.01087 -0.01978 D9 -0.52660 -0.00332 0.00000 0.10238 0.10280 -0.42380 D10 2.62617 -0.00063 0.00000 0.08901 0.08925 2.71542 D11 3.13739 -0.00171 0.00000 -0.03034 -0.02976 3.10762 D12 0.00697 0.00097 0.00000 -0.04371 -0.04332 -0.03634 D13 2.93585 -0.00526 0.00000 -0.03556 -0.03656 2.89929 D14 -0.08177 -0.00161 0.00000 0.00568 0.00522 -0.07654 D15 -0.63476 -0.00012 0.00000 0.09207 0.09270 -0.54206 D16 2.63081 0.00352 0.00000 0.13331 0.13448 2.76529 D17 1.12678 -0.01480 0.00000 -0.00182 -0.00226 1.12452 D18 -1.89083 -0.01116 0.00000 0.03941 0.03952 -1.85131 D19 0.66815 -0.00005 0.00000 -0.09684 -0.09733 0.57082 D20 -2.46208 -0.00259 0.00000 -0.08894 -0.08923 -2.55131 D21 -2.89105 0.00466 0.00000 0.03294 0.03235 -2.85870 D22 0.26191 0.00212 0.00000 0.04084 0.04044 0.30236 D23 -1.15565 0.01528 0.00000 -0.01054 -0.01010 -1.16576 D24 1.99731 0.01274 0.00000 -0.00264 -0.00201 1.99530 D25 -0.86417 -0.00316 0.00000 -0.00347 -0.00426 -0.86843 D26 -3.00321 -0.00180 0.00000 -0.00974 -0.00969 -3.01291 D27 1.20916 -0.00030 0.00000 0.00582 0.00656 1.21572 D28 -0.08918 0.00314 0.00000 0.00078 0.00089 -0.08828 D29 3.04107 0.00041 0.00000 0.01432 0.01466 3.05573 D30 3.04057 0.00578 0.00000 -0.00744 -0.00752 3.03306 D31 -0.11237 0.00305 0.00000 0.00611 0.00625 -0.10612 D32 3.11653 0.00138 0.00000 -0.00881 -0.00887 3.10766 D33 -0.02153 0.00138 0.00000 -0.00819 -0.00825 -0.02979 D34 -0.01248 -0.00138 0.00000 -0.00023 -0.00017 -0.01265 D35 3.13264 -0.00138 0.00000 0.00039 0.00045 3.13309 D36 3.13032 -0.00147 0.00000 0.01293 0.01300 -3.13986 D37 -0.02330 -0.00146 0.00000 0.01154 0.01161 -0.01169 D38 0.00090 0.00146 0.00000 -0.00168 -0.00174 -0.00084 D39 3.13046 0.00147 0.00000 -0.00307 -0.00313 3.12732 D40 1.77849 0.00000 0.00000 0.04062 0.04062 1.81911 Item Value Threshold Converged? Maximum Force 0.041147 0.000450 NO RMS Force 0.007270 0.000300 NO Maximum Displacement 0.188541 0.001800 NO RMS Displacement 0.050654 0.001200 NO Predicted change in Energy= 3.712611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585741 -0.296437 1.725231 2 6 0 0.199443 0.870822 1.071823 3 6 0 -0.649860 -1.559033 0.105702 4 6 0 0.153914 -1.542684 1.243153 5 1 0 1.324147 -0.256980 2.529633 6 1 0 0.563938 -2.460184 1.653458 7 1 0 -0.833978 -2.480940 -0.447173 8 1 0 0.600403 1.831999 1.398673 9 6 0 -1.567284 -0.412722 -0.145616 10 6 0 -1.073183 0.909929 0.323460 11 6 0 -1.722052 2.061693 0.096095 12 6 0 -2.755075 -0.606593 -0.734359 13 1 0 -3.469143 0.186006 -0.911445 14 1 0 -3.100212 -1.571462 -1.077980 15 1 0 -2.653457 2.127511 -0.444730 16 1 0 -1.371161 3.020070 0.446807 17 16 0 1.372313 0.378670 -0.795016 18 8 0 0.630182 -0.847411 -1.128342 19 8 0 2.732886 0.511502 -0.370488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392358 0.000000 3 C 2.396608 2.749345 0.000000 4 C 1.404281 2.420008 1.392880 0.000000 5 H 1.092641 2.159191 3.386368 2.162755 0.000000 6 H 2.165047 3.400994 2.163545 1.085484 2.489922 7 H 3.392197 3.822253 1.090635 2.171050 4.297078 8 H 2.153391 1.091541 3.838493 3.407642 2.483286 9 C 2.854664 2.500194 1.489582 2.483549 3.942282 10 C 2.484413 1.476873 2.514437 2.892562 3.460646 11 C 3.679778 2.462186 3.776154 4.222147 4.536263 12 C 4.160148 3.764867 2.458612 3.639923 5.236022 13 H 4.860750 4.226210 3.468155 4.556008 5.917169 14 H 4.803117 4.634018 2.721302 3.997227 5.858130 15 H 4.590932 3.466733 4.231782 4.919412 5.509444 16 H 4.057469 2.734358 4.648098 4.876346 4.726723 17 S 2.725089 2.258965 2.941967 3.054543 3.385212 18 O 2.906618 2.824639 1.915145 2.516789 3.769745 19 O 3.107256 2.937296 3.994603 3.670779 3.314485 6 7 8 9 10 6 H 0.000000 7 H 2.523342 0.000000 8 H 4.299893 4.905715 0.000000 9 C 3.459895 2.214994 3.481734 0.000000 10 C 3.975767 3.485554 2.192530 1.487809 0.000000 11 C 5.300802 4.660400 2.672688 2.491006 1.341375 12 C 4.489245 2.699308 4.664310 1.339795 2.499516 13 H 5.463222 3.777862 4.960559 2.135893 2.791000 14 H 4.655811 2.522079 5.604632 2.135848 3.497168 15 H 5.983391 4.954627 3.751409 2.778853 2.137730 16 H 5.935807 5.599007 2.490909 3.489054 2.134643 17 S 3.835048 3.628510 2.742313 3.112757 2.741108 18 O 3.216184 2.296992 3.683196 2.446132 2.845597 19 O 4.199002 4.656513 3.069386 4.404115 3.889276 11 12 13 14 15 11 C 0.000000 12 C 2.979353 0.000000 13 H 2.754209 1.081419 0.000000 14 H 4.059260 1.080817 1.803479 0.000000 15 H 1.079046 2.751279 2.156990 3.779285 0.000000 16 H 1.079171 4.057470 3.778664 5.137778 1.798829 17 S 3.633420 4.243790 4.846687 4.887389 4.403178 18 O 3.936386 3.416603 4.233138 3.800346 4.483277 19 O 4.739965 5.612509 6.234080 6.234126 5.624028 16 17 18 19 16 H 0.000000 17 S 4.005717 0.000000 18 O 4.630754 1.471442 0.000000 19 O 4.878943 1.431442 2.615790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588064 -0.397457 1.702452 2 6 0 0.230155 0.809024 1.106664 3 6 0 -0.674561 -1.550210 0.022968 4 6 0 0.127797 -1.608228 1.160056 5 1 0 1.326077 -0.414626 2.507999 6 1 0 0.515621 -2.554022 1.525219 7 1 0 -0.879483 -2.439484 -0.574262 8 1 0 0.653094 1.743437 1.480104 9 6 0 -1.564499 -0.371774 -0.172360 10 6 0 -1.040164 0.914460 0.360792 11 6 0 -1.661526 2.090866 0.189720 12 6 0 -2.755692 -0.508750 -0.770145 13 1 0 -3.450729 0.308097 -0.908532 14 1 0 -3.122887 -1.447342 -1.160503 15 1 0 -2.590381 2.204837 -0.347475 16 1 0 -1.288742 3.022495 0.586845 17 16 0 1.393748 0.381063 -0.781675 18 8 0 0.623529 -0.809534 -1.174589 19 8 0 2.756473 0.461038 -0.350846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5824420 0.9489814 0.8593663 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 348.4775153949 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: "H:\2017-2018 labs\computational\extension\TS\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.024291 -0.001180 0.009231 Ang= -2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.633691935076E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0002 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 0.000874050 -0.001292762 0.003231202 2 6 0.001468110 0.002151557 -0.002581286 3 6 0.002418811 0.003009071 -0.004819186 4 6 0.001741230 -0.001537395 0.001471176 5 1 -0.000230203 0.000117572 0.000135185 6 1 -0.000333829 -0.000299254 0.000055235 7 1 -0.000336301 -0.000476993 0.000176983 8 1 0.000011730 0.000401046 0.000547151 9 6 -0.001799714 -0.000437485 -0.000265223 10 6 -0.001958188 0.000260705 0.000016912 11 6 0.000213987 -0.000181644 0.000174899 12 6 0.000103885 0.000278021 0.000075977 13 1 0.000050304 -0.000050880 -0.000088277 14 1 0.000019006 0.000023363 0.000045816 15 1 -0.000050170 -0.000019325 -0.000081722 16 1 0.000012355 0.000067971 0.000001549 17 16 0.002249221 0.005908654 0.001934548 18 8 -0.004924379 -0.007720837 0.000142950 19 8 0.000470095 -0.000201386 -0.000173889 ------------------------------------------------------------------- Cartesian Forces: Max 0.007720837 RMS 0.001913287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006525939 RMS 0.000998583 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.08266 0.00242 0.01068 0.01211 0.01654 Eigenvalues --- 0.01786 0.01885 0.01955 0.02098 0.02266 Eigenvalues --- 0.02690 0.03277 0.04369 0.04460 0.05185 Eigenvalues --- 0.06437 0.08448 0.08510 0.08647 0.09031 Eigenvalues --- 0.09685 0.10314 0.10591 0.10721 0.10756 Eigenvalues --- 0.11516 0.14288 0.14610 0.15097 0.16328 Eigenvalues --- 0.20878 0.25258 0.25713 0.26327 0.26803 Eigenvalues --- 0.26950 0.27337 0.27403 0.27926 0.28190 Eigenvalues --- 0.30859 0.36407 0.37257 0.39959 0.43797 Eigenvalues --- 0.48466 0.50097 0.64209 0.76004 0.77297 Eigenvalues --- 1.09770 Eigenvectors required to have negative eigenvalues: R9 R18 D2 R1 R6 1 -0.75603 0.28987 0.17743 0.17466 0.17183 D9 D4 R2 A28 D15 1 -0.16853 0.15869 -0.15190 -0.14925 -0.14140 RFO step: Lambda0=4.695699452D-04 Lambda=-2.76808566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02061502 RMS(Int)= 0.00017217 Iteration 2 RMS(Cart)= 0.00028972 RMS(Int)= 0.00005067 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63117 0.00324 0.00000 -0.00743 -0.00738 2.62380 R2 2.65371 0.00140 0.00000 0.01205 0.01206 2.66577 R3 2.06479 -0.00005 0.00000 -0.00084 -0.00084 2.06396 R4 2.06271 0.00052 0.00000 0.00001 0.00001 2.06272 R5 2.79089 0.00192 0.00000 0.00138 0.00144 2.79232 R6 2.63216 0.00290 0.00000 -0.00807 -0.00811 2.62405 R7 2.06100 0.00037 0.00000 0.00170 0.00170 2.06270 R8 2.81490 0.00093 0.00000 -0.00256 -0.00262 2.81228 R9 3.61910 -0.00345 0.00000 0.04751 0.04751 3.66661 R10 2.05127 0.00015 0.00000 0.00012 0.00012 2.05139 R11 2.81155 0.00053 0.00000 0.00006 0.00006 2.81161 R12 2.53185 -0.00020 0.00000 0.00029 0.00029 2.53214 R13 2.53483 -0.00022 0.00000 0.00011 0.00011 2.53494 R14 2.03910 0.00008 0.00000 0.00037 0.00037 2.03947 R15 2.03934 0.00006 0.00000 0.00015 0.00015 2.03949 R16 2.04358 -0.00006 0.00000 -0.00038 -0.00038 2.04321 R17 2.04245 -0.00004 0.00000 0.00004 0.00004 2.04249 R18 2.78062 0.00653 0.00000 0.00260 0.00260 2.78322 R19 2.70503 0.00038 0.00000 -0.00327 -0.00327 2.70177 A1 2.09160 -0.00066 0.00000 -0.00082 -0.00088 2.09072 A2 2.09752 0.00022 0.00000 0.00335 0.00338 2.10090 A3 2.08586 0.00043 0.00000 -0.00293 -0.00291 2.08295 A4 2.08952 -0.00014 0.00000 0.00322 0.00309 2.09261 A5 2.09332 -0.00025 0.00000 0.00634 0.00620 2.09951 A6 2.03191 0.00014 0.00000 0.00089 0.00074 2.03266 A7 2.11918 -0.00033 0.00000 -0.00377 -0.00376 2.11541 A8 2.07619 0.00027 0.00000 0.01272 0.01254 2.08873 A9 1.70736 0.00043 0.00000 -0.00643 -0.00641 1.70095 A10 2.04991 -0.00012 0.00000 -0.00419 -0.00417 2.04575 A11 1.67124 -0.00024 0.00000 -0.00585 -0.00590 1.66535 A12 1.58779 0.00046 0.00000 -0.00367 -0.00362 1.58416 A13 2.05805 -0.00011 0.00000 0.00213 0.00198 2.06003 A14 2.09926 0.00036 0.00000 -0.00148 -0.00140 2.09786 A15 2.11382 -0.00020 0.00000 -0.00032 -0.00025 2.11357 A16 2.01130 -0.00015 0.00000 0.00111 0.00094 2.01224 A17 2.10459 0.00029 0.00000 0.00107 0.00116 2.10574 A18 2.16712 -0.00014 0.00000 -0.00212 -0.00204 2.16508 A19 2.00688 0.00049 0.00000 0.00267 0.00262 2.00949 A20 2.12405 -0.00033 0.00000 -0.00331 -0.00328 2.12077 A21 2.15225 -0.00016 0.00000 0.00064 0.00066 2.15291 A22 2.15901 -0.00005 0.00000 -0.00041 -0.00041 2.15860 A23 2.15336 0.00005 0.00000 0.00045 0.00045 2.15380 A24 1.97075 0.00001 0.00000 -0.00004 -0.00004 1.97071 A25 2.15471 0.00007 0.00000 0.00085 0.00085 2.15557 A26 2.15554 -0.00005 0.00000 -0.00082 -0.00082 2.15472 A27 1.97293 -0.00001 0.00000 -0.00003 -0.00003 1.97290 A28 2.24451 -0.00071 0.00000 0.00019 0.00019 2.24470 A29 2.09526 -0.00085 0.00000 -0.01408 -0.01408 2.08118 D1 -3.05577 -0.00018 0.00000 0.01131 0.01135 -3.04442 D2 0.48851 0.00047 0.00000 -0.01824 -0.01824 0.47027 D3 -0.05213 -0.00021 0.00000 0.00774 0.00777 -0.04436 D4 -2.79103 0.00044 0.00000 -0.02182 -0.02182 -2.81285 D5 0.00752 -0.00031 0.00000 -0.00504 -0.00501 0.00251 D6 2.98479 0.00000 0.00000 -0.00278 -0.00276 2.98203 D7 -2.99705 -0.00026 0.00000 -0.00199 -0.00197 -2.99902 D8 -0.01978 0.00005 0.00000 0.00027 0.00029 -0.01949 D9 -0.42380 -0.00055 0.00000 0.01157 0.01158 -0.41221 D10 2.71542 -0.00045 0.00000 0.01000 0.01001 2.72543 D11 3.10762 0.00014 0.00000 -0.01751 -0.01750 3.09013 D12 -0.03634 0.00024 0.00000 -0.01908 -0.01907 -0.05542 D13 2.89929 0.00042 0.00000 0.01321 0.01322 2.91251 D14 -0.07654 0.00005 0.00000 0.01104 0.01106 -0.06548 D15 -0.54206 -0.00031 0.00000 0.03092 0.03098 -0.51109 D16 2.76529 -0.00068 0.00000 0.02875 0.02881 2.79411 D17 1.12452 0.00051 0.00000 0.02544 0.02542 1.14993 D18 -1.85131 0.00014 0.00000 0.02328 0.02325 -1.82806 D19 0.57082 0.00049 0.00000 -0.03540 -0.03544 0.53537 D20 -2.55131 0.00045 0.00000 -0.03887 -0.03891 -2.59022 D21 -2.85870 -0.00025 0.00000 -0.01846 -0.01847 -2.87717 D22 0.30236 -0.00030 0.00000 -0.02193 -0.02194 0.28042 D23 -1.16576 -0.00029 0.00000 -0.02734 -0.02733 -1.19309 D24 1.99530 -0.00033 0.00000 -0.03081 -0.03080 1.96451 D25 -0.86843 -0.00032 0.00000 -0.02065 -0.02057 -0.88901 D26 -3.01291 -0.00001 0.00000 -0.01408 -0.01409 -3.02700 D27 1.21572 0.00007 0.00000 -0.00899 -0.00906 1.20666 D28 -0.08828 0.00000 0.00000 0.01406 0.01405 -0.07423 D29 3.05573 -0.00010 0.00000 0.01566 0.01566 3.07139 D30 3.03306 0.00005 0.00000 0.01771 0.01769 3.05075 D31 -0.10612 -0.00004 0.00000 0.01931 0.01931 -0.08681 D32 3.10766 0.00010 0.00000 0.00403 0.00402 3.11169 D33 -0.02979 0.00005 0.00000 0.00327 0.00327 -0.02652 D34 -0.01265 0.00005 0.00000 0.00020 0.00020 -0.01245 D35 3.13309 0.00000 0.00000 -0.00056 -0.00056 3.13253 D36 -3.13986 -0.00009 0.00000 0.00318 0.00318 -3.13668 D37 -0.01169 -0.00004 0.00000 0.00311 0.00311 -0.00858 D38 -0.00084 0.00002 0.00000 0.00148 0.00148 0.00063 D39 3.12732 0.00006 0.00000 0.00141 0.00141 3.12873 D40 1.81911 0.00060 0.00000 0.02623 0.02623 1.84534 Item Value Threshold Converged? Maximum Force 0.006526 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.078934 0.001800 NO RMS Displacement 0.020683 0.001200 NO Predicted change in Energy= 9.626083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588314 -0.290513 1.735703 2 6 0 0.189592 0.873359 1.092097 3 6 0 -0.661520 -1.561197 0.128678 4 6 0 0.156305 -1.542766 1.250728 5 1 0 1.336608 -0.253497 2.530424 6 1 0 0.578171 -2.458883 1.652188 7 1 0 -0.853744 -2.487471 -0.415850 8 1 0 0.594535 1.836275 1.408775 9 6 0 -1.568492 -0.412529 -0.140926 10 6 0 -1.078868 0.909354 0.335054 11 6 0 -1.727952 2.061306 0.108912 12 6 0 -2.744585 -0.600259 -0.754952 13 1 0 -3.450002 0.195687 -0.949604 14 1 0 -3.087311 -1.564001 -1.104166 15 1 0 -2.657688 2.127559 -0.435116 16 1 0 -1.379493 3.019185 0.463631 17 16 0 1.367898 0.366426 -0.815609 18 8 0 0.634311 -0.869121 -1.138824 19 8 0 2.731483 0.514842 -0.412258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388454 0.000000 3 C 2.399844 2.753113 0.000000 4 C 1.410663 2.421555 1.388587 0.000000 5 H 1.092198 2.157367 3.386884 2.166322 0.000000 6 H 2.170002 3.401254 2.159574 1.085547 2.492039 7 H 3.396371 3.828529 1.091533 2.165675 4.297536 8 H 2.151777 1.091545 3.841762 3.411003 2.485139 9 C 2.861545 2.502942 1.488194 2.487782 3.949812 10 C 2.486160 1.477634 2.514039 2.894305 3.465025 11 C 3.680026 2.460660 3.776267 4.224157 4.540216 12 C 4.172232 3.767299 2.458325 3.650512 5.250722 13 H 4.873937 4.227817 3.467703 4.568274 5.934982 14 H 4.816311 4.637067 2.721098 4.008369 5.873562 15 H 4.593044 3.465892 4.231958 4.922592 5.515275 16 H 4.055186 2.731588 4.648395 4.877458 4.728561 17 S 2.747456 2.298854 2.953971 3.063123 3.403120 18 O 2.932543 2.865488 1.940286 2.528289 3.786238 19 O 3.139347 2.975370 4.014352 3.691994 3.345953 6 7 8 9 10 6 H 0.000000 7 H 2.515547 0.000000 8 H 4.302081 4.911369 0.000000 9 C 3.465687 2.211749 3.483875 0.000000 10 C 3.978146 3.486109 2.193704 1.487839 0.000000 11 C 5.303962 4.661651 2.670998 2.491527 1.341434 12 C 4.504389 2.692924 4.665634 1.339950 2.498331 13 H 5.481081 3.771576 4.961025 2.136344 2.789614 14 H 4.672693 2.513046 5.606491 2.135539 3.496095 15 H 5.988579 4.955107 3.749898 2.779378 2.137723 16 H 5.937538 5.601176 2.487843 3.489681 2.135017 17 S 3.833545 3.638712 2.776046 3.111970 2.757800 18 O 3.212513 2.314316 3.716317 2.461020 2.875808 19 O 4.212094 4.676297 3.103045 4.407201 3.902933 11 12 13 14 15 11 C 0.000000 12 C 2.977203 0.000000 13 H 2.750718 1.081218 0.000000 14 H 4.057372 1.080838 1.803312 0.000000 15 H 1.079243 2.747879 2.150486 3.776217 0.000000 16 H 1.079250 4.055712 3.775763 5.136168 1.799035 17 S 3.648513 4.225006 4.822786 4.864021 4.410409 18 O 3.965418 3.411244 4.225073 3.786098 4.506945 19 O 4.748655 5.598947 6.212999 6.217611 5.625348 16 17 18 19 16 H 0.000000 17 S 4.027623 0.000000 18 O 4.662853 1.472818 0.000000 19 O 4.892754 1.429714 2.615603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578898 -0.374294 1.725007 2 6 0 0.207449 0.822503 1.127087 3 6 0 -0.676849 -1.553817 0.054356 4 6 0 0.129710 -1.597138 1.183851 5 1 0 1.319602 -0.384108 2.527602 6 1 0 0.531156 -2.536738 1.550466 7 1 0 -0.879915 -2.452883 -0.530357 8 1 0 0.626159 1.763836 1.487704 9 6 0 -1.560519 -0.378618 -0.175339 10 6 0 -1.052402 0.913115 0.360297 11 6 0 -1.678620 2.085099 0.176593 12 6 0 -2.733444 -0.519152 -0.807764 13 1 0 -3.422618 0.296901 -0.975480 14 1 0 -3.089633 -1.461079 -1.200334 15 1 0 -2.601450 2.190889 -0.372916 16 1 0 -1.316860 3.020836 0.574472 17 16 0 1.395939 0.374450 -0.789021 18 8 0 0.643886 -0.832995 -1.170709 19 8 0 2.757764 0.481115 -0.366959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5630772 0.9432840 0.8593635 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 347.8958382576 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: "H:\2017-2018 labs\computational\extension\TS\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004735 0.002479 -0.002433 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644880572122E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0002 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 0.000462042 0.000113406 0.000454916 2 6 0.000425185 0.000504795 -0.000437070 3 6 0.000270850 0.000037000 -0.001224459 4 6 0.000291542 -0.000556582 0.000271007 5 1 -0.000195436 0.000057421 0.000133063 6 1 -0.000185496 -0.000027151 0.000201365 7 1 -0.000147990 -0.000121846 0.000085230 8 1 -0.000062053 0.000143409 0.000264565 9 6 -0.000612178 0.000050272 0.000016588 10 6 -0.000280142 0.000010968 0.000117912 11 6 0.000074014 -0.000092861 0.000068933 12 6 0.000015868 0.000060298 0.000069500 13 1 0.000020685 -0.000014138 -0.000027698 14 1 0.000007077 0.000008333 0.000020801 15 1 -0.000015268 -0.000009729 -0.000020128 16 1 0.000005554 0.000017725 0.000002749 17 16 -0.000510642 -0.000007619 -0.000301473 18 8 0.000194291 -0.000126804 0.000261229 19 8 0.000242096 -0.000046898 0.000042970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224459 RMS 0.000278233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843601 RMS 0.000197162 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.08014 0.00184 0.01087 0.01210 0.01645 Eigenvalues --- 0.01780 0.01876 0.01948 0.02093 0.02250 Eigenvalues --- 0.02676 0.03337 0.04383 0.04465 0.05263 Eigenvalues --- 0.06424 0.08438 0.08508 0.08640 0.09027 Eigenvalues --- 0.09655 0.10316 0.10588 0.10720 0.10752 Eigenvalues --- 0.11515 0.14282 0.14606 0.15086 0.16326 Eigenvalues --- 0.20876 0.25333 0.25727 0.26329 0.26803 Eigenvalues --- 0.26950 0.27336 0.27409 0.27926 0.28195 Eigenvalues --- 0.30850 0.36395 0.37249 0.39949 0.43819 Eigenvalues --- 0.48462 0.50097 0.64284 0.76004 0.77297 Eigenvalues --- 1.09830 Eigenvectors required to have negative eigenvalues: R9 R18 D2 R1 R6 1 -0.76250 0.29761 0.17615 0.17325 0.16767 D9 R2 D4 A28 D15 1 -0.16762 -0.15833 0.14999 -0.14797 -0.13640 RFO step: Lambda0=1.547972851D-06 Lambda=-1.50155816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00679990 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62380 0.00047 0.00000 -0.00047 -0.00047 2.62333 R2 2.66577 0.00069 0.00000 0.00213 0.00214 2.66790 R3 2.06396 -0.00004 0.00000 -0.00040 -0.00040 2.06355 R4 2.06272 0.00018 0.00000 0.00036 0.00036 2.06308 R5 2.79232 0.00038 0.00000 0.00057 0.00057 2.79290 R6 2.62405 0.00084 0.00000 0.00003 0.00003 2.62408 R7 2.06270 0.00009 0.00000 0.00002 0.00002 2.06272 R8 2.81228 0.00039 0.00000 0.00051 0.00051 2.81279 R9 3.66661 -0.00012 0.00000 0.00667 0.00667 3.67328 R10 2.05139 0.00003 0.00000 -0.00018 -0.00018 2.05121 R11 2.81161 0.00030 0.00000 0.00023 0.00023 2.81184 R12 2.53214 -0.00007 0.00000 -0.00007 -0.00007 2.53206 R13 2.53494 -0.00011 0.00000 -0.00012 -0.00012 2.53482 R14 2.03947 0.00002 0.00000 0.00011 0.00011 2.03959 R15 2.03949 0.00002 0.00000 0.00007 0.00007 2.03956 R16 2.04321 -0.00002 0.00000 -0.00008 -0.00008 2.04313 R17 2.04249 -0.00002 0.00000 -0.00001 -0.00001 2.04248 R18 2.78322 -0.00024 0.00000 -0.00319 -0.00319 2.78003 R19 2.70177 0.00024 0.00000 0.00010 0.00010 2.70186 A1 2.09072 -0.00002 0.00000 0.00018 0.00017 2.09089 A2 2.10090 -0.00002 0.00000 0.00052 0.00052 2.10142 A3 2.08295 0.00007 0.00000 -0.00004 -0.00004 2.08291 A4 2.09261 0.00005 0.00000 0.00007 0.00007 2.09268 A5 2.09951 -0.00027 0.00000 -0.00168 -0.00168 2.09783 A6 2.03266 0.00012 0.00000 0.00053 0.00053 2.03318 A7 2.11541 0.00004 0.00000 -0.00014 -0.00014 2.11527 A8 2.08873 -0.00028 0.00000 -0.00017 -0.00017 2.08855 A9 1.70095 0.00029 0.00000 -0.00054 -0.00054 1.70041 A10 2.04575 0.00017 0.00000 -0.00011 -0.00011 2.04564 A11 1.66535 -0.00014 0.00000 0.00170 0.00170 1.66705 A12 1.58416 0.00014 0.00000 0.00039 0.00039 1.58456 A13 2.06003 0.00010 0.00000 0.00041 0.00040 2.06044 A14 2.09786 -0.00007 0.00000 -0.00021 -0.00021 2.09765 A15 2.11357 0.00000 0.00000 0.00057 0.00057 2.11414 A16 2.01224 0.00000 0.00000 0.00024 0.00023 2.01247 A17 2.10574 0.00005 0.00000 0.00001 0.00002 2.10576 A18 2.16508 -0.00005 0.00000 -0.00023 -0.00023 2.16485 A19 2.00949 0.00034 0.00000 0.00104 0.00104 2.01053 A20 2.12077 -0.00019 0.00000 -0.00090 -0.00089 2.11988 A21 2.15291 -0.00015 0.00000 -0.00015 -0.00015 2.15276 A22 2.15860 -0.00002 0.00000 -0.00005 -0.00005 2.15856 A23 2.15380 0.00001 0.00000 0.00008 0.00008 2.15388 A24 1.97071 0.00001 0.00000 -0.00003 -0.00003 1.97068 A25 2.15557 0.00002 0.00000 0.00021 0.00021 2.15578 A26 2.15472 -0.00002 0.00000 -0.00019 -0.00019 2.15453 A27 1.97290 0.00000 0.00000 -0.00002 -0.00002 1.97288 A28 2.24470 -0.00020 0.00000 0.00008 0.00008 2.24478 A29 2.08118 0.00036 0.00000 -0.00033 -0.00033 2.08085 D1 -3.04442 -0.00019 0.00000 -0.00203 -0.00203 -3.04645 D2 0.47027 0.00007 0.00000 0.00117 0.00117 0.47144 D3 -0.04436 -0.00001 0.00000 0.00340 0.00340 -0.04096 D4 -2.81285 0.00026 0.00000 0.00659 0.00659 -2.80626 D5 0.00251 -0.00001 0.00000 0.00136 0.00135 0.00386 D6 2.98203 0.00017 0.00000 0.00669 0.00669 2.98872 D7 -2.99902 -0.00018 0.00000 -0.00406 -0.00406 -3.00308 D8 -0.01949 0.00000 0.00000 0.00128 0.00128 -0.01821 D9 -0.41221 -0.00011 0.00000 -0.00583 -0.00583 -0.41804 D10 2.72543 -0.00016 0.00000 -0.00742 -0.00742 2.71801 D11 3.09013 0.00016 0.00000 -0.00266 -0.00266 3.08746 D12 -0.05542 0.00011 0.00000 -0.00426 -0.00426 -0.05967 D13 2.91251 0.00018 0.00000 0.00215 0.00215 2.91466 D14 -0.06548 0.00000 0.00000 -0.00316 -0.00317 -0.06865 D15 -0.51109 -0.00013 0.00000 0.00038 0.00039 -0.51070 D16 2.79411 -0.00030 0.00000 -0.00493 -0.00493 2.78917 D17 1.14993 0.00015 0.00000 0.00050 0.00050 1.15043 D18 -1.82806 -0.00002 0.00000 -0.00482 -0.00482 -1.83288 D19 0.53537 0.00014 0.00000 -0.00505 -0.00505 0.53032 D20 -2.59022 0.00017 0.00000 -0.00614 -0.00614 -2.59636 D21 -2.87717 -0.00017 0.00000 -0.00675 -0.00675 -2.88392 D22 0.28042 -0.00014 0.00000 -0.00784 -0.00784 0.27258 D23 -1.19309 -0.00025 0.00000 -0.00464 -0.00464 -1.19773 D24 1.96451 -0.00021 0.00000 -0.00573 -0.00573 1.95878 D25 -0.88901 -0.00006 0.00000 -0.00586 -0.00586 -0.89486 D26 -3.02700 -0.00013 0.00000 -0.00597 -0.00597 -3.03297 D27 1.20666 -0.00030 0.00000 -0.00602 -0.00602 1.20064 D28 -0.07423 -0.00007 0.00000 0.00730 0.00731 -0.06692 D29 3.07139 -0.00002 0.00000 0.00894 0.00894 3.08033 D30 3.05075 -0.00011 0.00000 0.00844 0.00844 3.05919 D31 -0.08681 -0.00006 0.00000 0.01007 0.01007 -0.07674 D32 3.11169 0.00001 0.00000 0.00152 0.00152 3.11321 D33 -0.02652 -0.00001 0.00000 0.00131 0.00131 -0.02521 D34 -0.01245 0.00005 0.00000 0.00033 0.00033 -0.01212 D35 3.13253 0.00003 0.00000 0.00012 0.00012 3.13265 D36 -3.13668 0.00002 0.00000 0.00169 0.00169 -3.13499 D37 -0.00858 0.00003 0.00000 0.00187 0.00187 -0.00672 D38 0.00063 -0.00004 0.00000 -0.00004 -0.00004 0.00059 D39 3.12873 -0.00003 0.00000 0.00014 0.00014 3.12887 D40 1.84534 0.00004 0.00000 0.00769 0.00769 1.85303 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.023898 0.001800 NO RMS Displacement 0.006806 0.001200 NO Predicted change in Energy=-6.741711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589784 -0.288357 1.735685 2 6 0 0.192073 0.874670 1.090461 3 6 0 -0.662496 -1.562273 0.131217 4 6 0 0.155266 -1.542016 1.253302 5 1 0 1.335095 -0.250839 2.532891 6 1 0 0.571972 -2.457797 1.660618 7 1 0 -0.857596 -2.490178 -0.409522 8 1 0 0.597299 1.838007 1.406158 9 6 0 -1.567404 -0.412419 -0.141725 10 6 0 -1.078555 0.909115 0.336395 11 6 0 -1.731007 2.060261 0.116285 12 6 0 -2.740681 -0.598613 -0.761492 13 1 0 -3.444017 0.198145 -0.960082 14 1 0 -3.082887 -1.562033 -1.112091 15 1 0 -2.663069 2.126058 -0.423921 16 1 0 -1.383221 3.017925 0.472355 17 16 0 1.367310 0.362397 -0.822951 18 8 0 0.637869 -0.875243 -1.139793 19 8 0 2.731825 0.516944 -0.424904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388207 0.000000 3 C 2.401122 2.754838 0.000000 4 C 1.411793 2.422445 1.388603 0.000000 5 H 1.091986 2.157284 3.387959 2.167137 0.000000 6 H 2.170812 3.402167 2.159848 1.085452 2.492766 7 H 3.397770 3.830660 1.091545 2.165615 4.298876 8 H 2.151759 1.091737 3.843756 3.412229 2.485386 9 C 2.862432 2.504125 1.488463 2.487907 3.950212 10 C 2.485016 1.477937 2.514551 2.893281 3.463494 11 C 3.677571 2.460260 3.776862 4.222230 4.536755 12 C 4.174225 3.768467 2.458541 3.651837 5.252224 13 H 4.876002 4.228897 3.467977 4.569690 5.936528 14 H 4.818775 4.638332 2.721049 4.010127 5.875686 15 H 4.590681 3.465713 4.232524 4.920453 5.511596 16 H 4.052191 2.730778 4.649090 4.875436 4.724391 17 S 2.752207 2.303205 2.955487 3.067029 3.411565 18 O 2.935153 2.869662 1.943818 2.530691 3.790068 19 O 3.147220 2.979033 4.019183 3.700588 3.359896 6 7 8 9 10 6 H 0.000000 7 H 2.515988 0.000000 8 H 4.303408 4.913919 0.000000 9 C 3.465392 2.211928 3.485153 0.000000 10 C 3.976670 3.487178 2.194474 1.487960 0.000000 11 C 5.301087 4.663240 2.670988 2.491481 1.341371 12 C 4.505203 2.692194 4.666683 1.339910 2.498252 13 H 5.481812 3.770911 4.961902 2.136393 2.789578 14 H 4.674217 2.511369 5.607639 2.135395 3.496002 15 H 5.985192 4.956770 3.749955 2.779205 2.137689 16 H 5.934499 5.602962 2.487299 3.489738 2.135037 17 S 3.841116 3.641197 2.781954 3.110780 2.761383 18 O 3.217317 2.318993 3.720918 2.464462 2.882564 19 O 4.226518 4.682624 3.107120 4.407638 3.905428 11 12 13 14 15 11 C 0.000000 12 C 2.976499 0.000000 13 H 2.749627 1.081176 0.000000 14 H 4.056784 1.080834 1.803260 0.000000 15 H 1.079302 2.746600 2.148068 3.775161 0.000000 16 H 1.079287 4.055172 3.774906 5.135693 1.799097 17 S 3.655745 4.219349 4.816082 4.857086 4.417429 18 O 3.975737 3.410900 4.224483 3.783712 4.518459 19 O 4.753060 5.595184 6.207179 6.213312 5.629754 16 17 18 19 16 H 0.000000 17 S 4.036715 0.000000 18 O 4.673391 1.471130 0.000000 19 O 4.898324 1.429765 2.614173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574754 -0.364659 1.730361 2 6 0 0.205051 0.828809 1.125321 3 6 0 -0.676949 -1.554725 0.062319 4 6 0 0.125975 -1.591353 1.194657 5 1 0 1.309869 -0.370385 2.537830 6 1 0 0.521950 -2.529023 1.571731 7 1 0 -0.880179 -2.457813 -0.516129 8 1 0 0.621952 1.772307 1.482943 9 6 0 -1.558925 -0.379978 -0.177700 10 6 0 -1.054645 0.913766 0.357045 11 6 0 -1.684907 2.083467 0.173075 12 6 0 -2.726747 -0.522265 -0.819031 13 1 0 -3.414050 0.293407 -0.995769 14 1 0 -3.080179 -1.465590 -1.210728 15 1 0 -2.608450 2.185787 -0.376007 16 1 0 -1.326066 3.020737 0.570089 17 16 0 1.397079 0.370032 -0.791276 18 8 0 0.651499 -0.841943 -1.164709 19 8 0 2.758532 0.485905 -0.370269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592461 0.9420122 0.8593572 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 347.7848076324 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: "H:\2017-2018 labs\computational\extension\TS\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002149 0.000984 -0.000481 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644199947425E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0002 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 0.000045368 0.000069424 0.000107707 2 6 0.000029796 0.000044346 0.000003588 3 6 0.000071471 0.000022508 -0.000134968 4 6 -0.000094574 -0.000099202 -0.000049527 5 1 0.000009874 0.000010654 -0.000010925 6 1 -0.000006448 0.000008126 0.000035250 7 1 -0.000031724 -0.000014214 0.000019079 8 1 -0.000040203 0.000003170 0.000040819 9 6 -0.000054171 0.000011794 -0.000035737 10 6 0.000053698 -0.000032221 0.000020242 11 6 0.000021866 -0.000001883 -0.000007480 12 6 -0.000021905 -0.000000391 0.000053678 13 1 0.000001018 -0.000003009 0.000000798 14 1 0.000002348 0.000002411 0.000000600 15 1 -0.000002313 -0.000002108 0.000000300 16 1 0.000000437 0.000001500 -0.000000422 17 16 0.000134657 0.000352585 -0.000005584 18 8 -0.000120839 -0.000383164 -0.000046209 19 8 0.000001644 0.000009674 0.000008790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383164 RMS 0.000082906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373037 RMS 0.000054856 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.07955 0.00325 0.01090 0.01208 0.01605 Eigenvalues --- 0.01757 0.01897 0.01943 0.02086 0.02202 Eigenvalues --- 0.02666 0.03291 0.04379 0.04464 0.05252 Eigenvalues --- 0.06422 0.08426 0.08508 0.08631 0.09025 Eigenvalues --- 0.09657 0.10321 0.10590 0.10720 0.10752 Eigenvalues --- 0.11515 0.14285 0.14609 0.15078 0.16320 Eigenvalues --- 0.20863 0.25343 0.25726 0.26325 0.26802 Eigenvalues --- 0.26949 0.27335 0.27400 0.27926 0.28191 Eigenvalues --- 0.30876 0.36400 0.37251 0.39964 0.43870 Eigenvalues --- 0.48445 0.50085 0.64129 0.76004 0.77296 Eigenvalues --- 1.09752 Eigenvectors required to have negative eigenvalues: R9 R18 D2 R1 D9 1 -0.76139 0.28848 0.17855 0.17433 -0.17319 R6 R2 D4 A28 D15 1 0.16975 -0.15743 0.15625 -0.14880 -0.13621 RFO step: Lambda0=6.782733647D-08 Lambda=-1.55807694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108896 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62333 -0.00001 0.00000 -0.00031 -0.00031 2.62302 R2 2.66790 0.00012 0.00000 0.00041 0.00041 2.66831 R3 2.06355 0.00000 0.00000 -0.00003 -0.00003 2.06352 R4 2.06308 0.00000 0.00000 -0.00003 -0.00003 2.06305 R5 2.79290 0.00000 0.00000 -0.00018 -0.00018 2.79272 R6 2.62408 0.00004 0.00000 -0.00018 -0.00018 2.62390 R7 2.06272 0.00001 0.00000 0.00004 0.00004 2.06276 R8 2.81279 0.00002 0.00000 0.00008 0.00008 2.81287 R9 3.67328 0.00003 0.00000 0.00045 0.00045 3.67373 R10 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R11 2.81184 0.00005 0.00000 -0.00002 -0.00002 2.81182 R12 2.53206 -0.00001 0.00000 -0.00003 -0.00003 2.53204 R13 2.53482 -0.00001 0.00000 0.00003 0.00003 2.53486 R14 2.03959 0.00000 0.00000 0.00001 0.00001 2.03959 R15 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R16 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78003 0.00037 0.00000 0.00099 0.00099 2.78102 R19 2.70186 0.00001 0.00000 -0.00010 -0.00010 2.70176 A1 2.09089 -0.00004 0.00000 -0.00001 -0.00001 2.09089 A2 2.10142 0.00001 0.00000 0.00005 0.00005 2.10148 A3 2.08291 0.00003 0.00000 -0.00003 -0.00003 2.08288 A4 2.09268 0.00002 0.00000 0.00009 0.00009 2.09277 A5 2.09783 -0.00004 0.00000 0.00020 0.00020 2.09803 A6 2.03318 0.00001 0.00000 -0.00007 -0.00007 2.03311 A7 2.11527 -0.00001 0.00000 0.00001 0.00001 2.11528 A8 2.08855 -0.00006 0.00000 -0.00012 -0.00012 2.08843 A9 1.70041 0.00010 0.00000 -0.00018 -0.00018 1.70023 A10 2.04564 0.00006 0.00000 -0.00013 -0.00013 2.04550 A11 1.66705 -0.00004 0.00000 0.00032 0.00032 1.66737 A12 1.58456 -0.00001 0.00000 0.00077 0.00077 1.58533 A13 2.06044 0.00006 0.00000 0.00016 0.00016 2.06060 A14 2.09765 -0.00005 0.00000 -0.00040 -0.00040 2.09725 A15 2.11414 -0.00001 0.00000 0.00028 0.00028 2.11442 A16 2.01247 -0.00003 0.00000 -0.00007 -0.00007 2.01240 A17 2.10576 0.00002 0.00000 0.00000 0.00000 2.10576 A18 2.16485 0.00001 0.00000 0.00006 0.00006 2.16491 A19 2.01053 0.00008 0.00000 0.00028 0.00028 2.01081 A20 2.11988 -0.00005 0.00000 -0.00014 -0.00014 2.11973 A21 2.15276 -0.00003 0.00000 -0.00013 -0.00013 2.15263 A22 2.15856 0.00000 0.00000 -0.00002 -0.00002 2.15854 A23 2.15388 0.00000 0.00000 0.00003 0.00003 2.15391 A24 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A25 2.15578 0.00000 0.00000 0.00002 0.00002 2.15580 A26 2.15453 0.00000 0.00000 -0.00002 -0.00002 2.15451 A27 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24478 0.00003 0.00000 -0.00013 -0.00013 2.24465 A29 2.08085 0.00009 0.00000 -0.00051 -0.00051 2.08034 D1 -3.04645 -0.00003 0.00000 -0.00068 -0.00068 -3.04713 D2 0.47144 0.00000 0.00000 -0.00133 -0.00133 0.47010 D3 -0.04096 -0.00003 0.00000 -0.00056 -0.00056 -0.04152 D4 -2.80626 0.00000 0.00000 -0.00121 -0.00121 -2.80747 D5 0.00386 0.00000 0.00000 0.00076 0.00076 0.00462 D6 2.98872 0.00002 0.00000 0.00111 0.00111 2.98984 D7 -3.00308 -0.00001 0.00000 0.00063 0.00063 -3.00245 D8 -0.01821 0.00001 0.00000 0.00099 0.00099 -0.01723 D9 -0.41804 0.00001 0.00000 0.00124 0.00124 -0.41680 D10 2.71801 -0.00001 0.00000 0.00107 0.00107 2.71908 D11 3.08746 0.00004 0.00000 0.00058 0.00058 3.08804 D12 -0.05967 0.00001 0.00000 0.00041 0.00041 -0.05926 D13 2.91466 0.00004 0.00000 0.00089 0.00089 2.91555 D14 -0.06865 0.00002 0.00000 0.00059 0.00059 -0.06806 D15 -0.51070 -0.00002 0.00000 -0.00015 -0.00015 -0.51085 D16 2.78917 -0.00004 0.00000 -0.00045 -0.00045 2.78873 D17 1.15043 0.00002 0.00000 0.00062 0.00062 1.15105 D18 -1.83288 0.00000 0.00000 0.00033 0.00033 -1.83255 D19 0.53032 0.00003 0.00000 0.00012 0.00012 0.53044 D20 -2.59636 0.00005 0.00000 0.00107 0.00107 -2.59529 D21 -2.88392 -0.00004 0.00000 -0.00086 -0.00086 -2.88478 D22 0.27258 -0.00001 0.00000 0.00009 0.00009 0.27268 D23 -1.19773 -0.00008 0.00000 -0.00011 -0.00011 -1.19783 D24 1.95878 -0.00005 0.00000 0.00084 0.00084 1.95962 D25 -0.89486 -0.00007 0.00000 -0.00263 -0.00263 -0.89749 D26 -3.03297 -0.00007 0.00000 -0.00267 -0.00267 -3.03564 D27 1.20064 -0.00012 0.00000 -0.00265 -0.00265 1.19799 D28 -0.06692 -0.00004 0.00000 -0.00068 -0.00068 -0.06760 D29 3.08033 -0.00002 0.00000 -0.00052 -0.00052 3.07982 D30 3.05919 -0.00007 0.00000 -0.00167 -0.00167 3.05752 D31 -0.07674 -0.00004 0.00000 -0.00150 -0.00150 -0.07825 D32 3.11321 -0.00001 0.00000 -0.00059 -0.00059 3.11262 D33 -0.02521 -0.00001 0.00000 -0.00070 -0.00070 -0.02591 D34 -0.01212 0.00001 0.00000 0.00045 0.00045 -0.01167 D35 3.13265 0.00001 0.00000 0.00034 0.00034 3.13299 D36 -3.13499 0.00001 0.00000 0.00012 0.00012 -3.13487 D37 -0.00672 0.00001 0.00000 0.00015 0.00015 -0.00656 D38 0.00059 -0.00001 0.00000 -0.00005 -0.00005 0.00054 D39 3.12887 -0.00001 0.00000 -0.00002 -0.00002 3.12885 D40 1.85303 -0.00002 0.00000 0.00285 0.00285 1.85588 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005751 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-7.451237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589618 -0.288649 1.736020 2 6 0 0.191719 0.874476 1.091440 3 6 0 -0.662408 -1.562437 0.130924 4 6 0 0.154910 -1.542323 1.253215 5 1 0 1.335081 -0.251461 2.533076 6 1 0 0.571264 -2.458041 1.661036 7 1 0 -0.858116 -2.490455 -0.409439 8 1 0 0.596472 1.837799 1.407720 9 6 0 -1.567167 -0.412418 -0.142061 10 6 0 -1.078196 0.908952 0.336361 11 6 0 -1.730263 2.060235 0.115724 12 6 0 -2.740812 -0.598567 -0.761112 13 1 0 -3.444280 0.198186 -0.959230 14 1 0 -3.083175 -1.561956 -1.111640 15 1 0 -2.661932 2.126175 -0.425151 16 1 0 -1.382541 3.017863 0.471956 17 16 0 1.366836 0.362961 -0.823632 18 8 0 0.639252 -0.876573 -1.139756 19 8 0 2.731299 0.519987 -0.426566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388044 0.000000 3 C 2.401341 2.755117 0.000000 4 C 1.412008 2.422486 1.388507 0.000000 5 H 1.091969 2.157157 3.388061 2.167296 0.000000 6 H 2.170765 3.402082 2.159930 1.085454 2.492563 7 H 3.398070 3.831129 1.091564 2.165548 4.299024 8 H 2.151653 1.091719 3.844033 3.412341 2.485352 9 C 2.862556 2.504256 1.488507 2.487776 3.950355 10 C 2.484934 1.477842 2.514527 2.893081 3.463527 11 C 3.677563 2.460094 3.776811 4.222107 4.536944 12 C 4.174144 3.768493 2.458564 3.651492 5.252149 13 H 4.875829 4.228842 3.468002 4.569294 5.936385 14 H 4.818701 4.638393 2.721043 4.009753 5.875571 15 H 4.590709 3.465562 4.232395 4.920303 5.511839 16 H 4.052196 2.730598 4.649091 4.875389 4.724634 17 S 2.753267 2.304354 2.955700 3.067925 3.412625 18 O 2.935677 2.871357 1.944056 2.530636 3.790070 19 O 3.149201 2.979844 4.020514 3.703048 3.362147 6 7 8 9 10 6 H 0.000000 7 H 2.516157 0.000000 8 H 4.303376 4.914436 0.000000 9 C 3.465346 2.211897 3.485201 0.000000 10 C 3.976446 3.487209 2.194329 1.487951 0.000000 11 C 5.300928 4.663178 2.670661 2.491399 1.341390 12 C 4.504919 2.692111 4.666602 1.339895 2.498270 13 H 5.481417 3.770850 4.961699 2.136388 2.789641 14 H 4.673930 2.511192 5.607612 2.135369 3.496002 15 H 5.985045 4.956538 3.749636 2.779047 2.137697 16 H 5.934374 5.602986 2.486906 3.489689 2.135069 17 S 3.842468 3.641971 2.783440 3.110325 2.760773 18 O 3.217156 2.319502 3.722805 2.465587 2.883860 19 O 4.229951 4.684758 3.107848 4.407622 3.904562 11 12 13 14 15 11 C 0.000000 12 C 2.976454 0.000000 13 H 2.749656 1.081171 0.000000 14 H 4.056731 1.080833 1.803254 0.000000 15 H 1.079305 2.746508 2.148127 3.775053 0.000000 16 H 1.079288 4.055111 3.774870 5.135628 1.799097 17 S 3.654470 4.219149 4.815846 4.857041 4.415731 18 O 3.976893 3.412549 4.226456 3.785103 4.519399 19 O 4.750998 5.595273 6.206856 6.213849 5.627324 16 17 18 19 16 H 0.000000 17 S 4.035607 0.000000 18 O 4.674601 1.471651 0.000000 19 O 4.895958 1.429712 2.614513 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573624 -0.366896 1.730839 2 6 0 0.204839 0.827386 1.127220 3 6 0 -0.678048 -1.554605 0.060777 4 6 0 0.123963 -1.592840 1.193592 5 1 0 1.308572 -0.374112 2.538425 6 1 0 0.518743 -2.531043 1.570598 7 1 0 -0.882335 -2.457214 -0.518079 8 1 0 0.621818 1.770273 1.486306 9 6 0 -1.558912 -0.378859 -0.178709 10 6 0 -1.053769 0.913921 0.357523 11 6 0 -1.682703 2.084381 0.173696 12 6 0 -2.726968 -0.519766 -0.819888 13 1 0 -3.413739 0.296527 -0.995792 14 1 0 -3.081101 -1.462498 -1.212377 15 1 0 -2.605553 2.187966 -0.376321 16 1 0 -1.323390 3.021038 0.571729 17 16 0 1.397185 0.370031 -0.790900 18 8 0 0.652669 -0.843060 -1.164886 19 8 0 2.758564 0.487091 -0.370163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583980 0.9420415 0.8593281 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 347.7646651302 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: "H:\2017-2018 labs\computational\extension\TS\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000389 0.000141 0.000265 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644112388204E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0002 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 0.000014374 -0.000005204 0.000037431 2 6 0.000033166 0.000027690 -0.000002581 3 6 0.000002901 -0.000006058 -0.000054434 4 6 -0.000030725 -0.000026922 0.000008643 5 1 0.000001132 0.000000909 -0.000000770 6 1 -0.000002215 -0.000000986 0.000000696 7 1 0.000003565 0.000003418 -0.000002566 8 1 -0.000011586 0.000005498 0.000020826 9 6 0.000003177 -0.000009745 0.000008623 10 6 -0.000014340 0.000005989 -0.000008420 11 6 0.000011214 0.000000841 -0.000018435 12 6 -0.000013718 0.000000146 0.000028489 13 1 -0.000000447 -0.000000347 0.000001099 14 1 0.000000638 0.000000436 -0.000000910 15 1 0.000000549 0.000000240 -0.000001546 16 1 -0.000000701 -0.000000013 0.000001668 17 16 -0.000071940 -0.000062818 -0.000084690 18 8 0.000073583 0.000066195 0.000050283 19 8 0.000001373 0.000000732 0.000016593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084690 RMS 0.000026412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101809 RMS 0.000019812 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08330 0.00218 0.01074 0.01210 0.01330 Eigenvalues --- 0.01748 0.01896 0.01950 0.02077 0.02148 Eigenvalues --- 0.02658 0.03277 0.04374 0.04466 0.05295 Eigenvalues --- 0.06421 0.08446 0.08509 0.08644 0.09029 Eigenvalues --- 0.09667 0.10318 0.10590 0.10720 0.10753 Eigenvalues --- 0.11537 0.14282 0.14606 0.15081 0.16315 Eigenvalues --- 0.20807 0.25507 0.25755 0.26315 0.26802 Eigenvalues --- 0.26948 0.27335 0.27345 0.27926 0.28183 Eigenvalues --- 0.30779 0.36428 0.37221 0.39880 0.44051 Eigenvalues --- 0.48390 0.50066 0.64040 0.76004 0.77294 Eigenvalues --- 1.09544 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 R1 1 -0.75302 0.30152 0.18356 -0.17818 0.17367 R6 D4 R2 A28 D10 1 0.17002 0.16254 -0.15710 -0.14812 -0.14195 RFO step: Lambda0=1.867120333D-08 Lambda=-1.15861114D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442887 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62302 0.00002 0.00000 0.00013 0.00014 2.62316 R2 2.66831 0.00003 0.00000 -0.00016 -0.00015 2.66815 R3 2.06352 0.00000 0.00000 0.00002 0.00002 2.06354 R4 2.06305 0.00001 0.00000 -0.00003 -0.00003 2.06302 R5 2.79272 0.00003 0.00000 -0.00013 -0.00013 2.79259 R6 2.62390 0.00002 0.00000 0.00023 0.00023 2.62412 R7 2.06276 0.00000 0.00000 -0.00003 -0.00003 2.06273 R8 2.81287 0.00000 0.00000 0.00007 0.00007 2.81294 R9 3.67373 0.00002 0.00000 -0.00195 -0.00195 3.67178 R10 2.05121 0.00000 0.00000 -0.00005 -0.00005 2.05116 R11 2.81182 0.00002 0.00000 0.00002 0.00001 2.81183 R12 2.53204 0.00000 0.00000 -0.00005 -0.00005 2.53198 R13 2.53486 0.00000 0.00000 0.00002 0.00002 2.53488 R14 2.03959 0.00000 0.00000 -0.00002 -0.00002 2.03957 R15 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R16 2.04312 0.00000 0.00000 0.00002 0.00002 2.04314 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78102 -0.00010 0.00000 -0.00065 -0.00065 2.78036 R19 2.70176 0.00001 0.00000 -0.00005 -0.00005 2.70172 A1 2.09089 -0.00001 0.00000 0.00015 0.00014 2.09103 A2 2.10148 0.00000 0.00000 -0.00015 -0.00015 2.10133 A3 2.08288 0.00001 0.00000 -0.00004 -0.00003 2.08284 A4 2.09277 0.00001 0.00000 -0.00020 -0.00020 2.09257 A5 2.09803 -0.00002 0.00000 0.00047 0.00046 2.09849 A6 2.03311 0.00001 0.00000 0.00001 0.00001 2.03312 A7 2.11528 -0.00001 0.00000 0.00025 0.00025 2.11553 A8 2.08843 -0.00002 0.00000 -0.00070 -0.00070 2.08773 A9 1.70023 0.00005 0.00000 -0.00018 -0.00018 1.70004 A10 2.04550 0.00003 0.00000 0.00000 0.00000 2.04550 A11 1.66737 -0.00002 0.00000 0.00004 0.00004 1.66740 A12 1.58533 -0.00001 0.00000 0.00178 0.00178 1.58711 A13 2.06060 0.00002 0.00000 -0.00022 -0.00022 2.06037 A14 2.09725 -0.00001 0.00000 0.00024 0.00024 2.09749 A15 2.11442 -0.00001 0.00000 -0.00002 -0.00002 2.11441 A16 2.01240 0.00000 0.00000 -0.00009 -0.00009 2.01231 A17 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A18 2.16491 -0.00001 0.00000 0.00006 0.00006 2.16496 A19 2.01081 0.00001 0.00000 -0.00015 -0.00016 2.01065 A20 2.11973 -0.00001 0.00000 0.00027 0.00027 2.12001 A21 2.15263 -0.00001 0.00000 -0.00011 -0.00011 2.15252 A22 2.15854 0.00000 0.00000 0.00001 0.00001 2.15855 A23 2.15391 0.00000 0.00000 -0.00002 -0.00002 2.15389 A24 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A25 2.15580 0.00000 0.00000 -0.00006 -0.00006 2.15574 A26 2.15451 0.00000 0.00000 0.00005 0.00005 2.15456 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97288 A28 2.24465 0.00000 0.00000 0.00029 0.00029 2.24494 A29 2.08034 0.00005 0.00000 0.00061 0.00061 2.08095 D1 -3.04713 -0.00001 0.00000 -0.00028 -0.00028 -3.04741 D2 0.47010 0.00000 0.00000 -0.00111 -0.00111 0.46900 D3 -0.04152 -0.00001 0.00000 -0.00061 -0.00061 -0.04213 D4 -2.80747 0.00000 0.00000 -0.00144 -0.00144 -2.80891 D5 0.00462 -0.00001 0.00000 -0.00001 -0.00001 0.00461 D6 2.98984 0.00000 0.00000 0.00000 0.00000 2.98983 D7 -3.00245 0.00000 0.00000 0.00033 0.00033 -3.00211 D8 -0.01723 0.00000 0.00000 0.00034 0.00034 -0.01689 D9 -0.41680 0.00001 0.00000 0.00398 0.00398 -0.41282 D10 2.71908 0.00000 0.00000 0.00520 0.00520 2.72428 D11 3.08804 0.00002 0.00000 0.00323 0.00323 3.09127 D12 -0.05926 0.00001 0.00000 0.00445 0.00445 -0.05482 D13 2.91555 0.00001 0.00000 0.00026 0.00026 2.91581 D14 -0.06806 0.00000 0.00000 0.00023 0.00023 -0.06783 D15 -0.51085 -0.00001 0.00000 -0.00157 -0.00157 -0.51242 D16 2.78873 -0.00001 0.00000 -0.00160 -0.00160 2.78713 D17 1.15105 0.00000 0.00000 0.00027 0.00027 1.15132 D18 -1.83255 0.00000 0.00000 0.00024 0.00024 -1.83231 D19 0.53044 0.00002 0.00000 0.00448 0.00448 0.53491 D20 -2.59529 0.00002 0.00000 0.00639 0.00639 -2.58890 D21 -2.88478 0.00000 0.00000 0.00277 0.00277 -2.88201 D22 0.27268 0.00000 0.00000 0.00468 0.00468 0.27736 D23 -1.19783 -0.00002 0.00000 0.00373 0.00373 -1.19410 D24 1.95962 -0.00002 0.00000 0.00565 0.00565 1.96527 D25 -0.89749 -0.00004 0.00000 -0.00169 -0.00169 -0.89919 D26 -3.03564 -0.00003 0.00000 -0.00193 -0.00193 -3.03757 D27 1.19799 -0.00006 0.00000 -0.00213 -0.00214 1.19586 D28 -0.06760 -0.00002 0.00000 -0.00540 -0.00540 -0.07300 D29 3.07982 -0.00002 0.00000 -0.00664 -0.00664 3.07318 D30 3.05752 -0.00003 0.00000 -0.00739 -0.00739 3.05013 D31 -0.07825 -0.00002 0.00000 -0.00863 -0.00863 -0.08687 D32 3.11262 0.00000 0.00000 -0.00160 -0.00160 3.11102 D33 -0.02591 0.00000 0.00000 -0.00164 -0.00164 -0.02755 D34 -0.01167 0.00000 0.00000 0.00050 0.00050 -0.01117 D35 3.13299 0.00000 0.00000 0.00045 0.00045 3.13344 D36 -3.13487 0.00000 0.00000 -0.00114 -0.00114 -3.13601 D37 -0.00656 0.00000 0.00000 -0.00121 -0.00121 -0.00777 D38 0.00054 0.00000 0.00000 0.00017 0.00017 0.00071 D39 3.12885 0.00000 0.00000 0.00011 0.00011 3.12896 D40 1.85588 -0.00003 0.00000 0.00144 0.00144 1.85732 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016174 0.001800 NO RMS Displacement 0.004429 0.001200 NO Predicted change in Energy=-5.699346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588338 -0.290358 1.736537 2 6 0 0.190493 0.873626 1.093322 3 6 0 -0.661087 -1.562208 0.128076 4 6 0 0.155017 -1.543528 1.251423 5 1 0 1.333119 -0.253895 2.534275 6 1 0 0.571348 -2.459693 1.658190 7 1 0 -0.856047 -2.489322 -0.414079 8 1 0 0.594256 1.836583 1.411916 9 6 0 -1.567282 -0.412608 -0.142093 10 6 0 -1.077726 0.908831 0.335561 11 6 0 -1.727334 2.060702 0.110705 12 6 0 -2.743406 -0.599542 -0.756124 13 1 0 -3.448483 0.196681 -0.950670 14 1 0 -3.086375 -1.563028 -1.105793 15 1 0 -2.657213 2.127047 -0.433167 16 1 0 -1.379252 3.018456 0.466232 17 16 0 1.366911 0.365659 -0.821980 18 8 0 0.641361 -0.874389 -1.139155 19 8 0 2.730927 0.524740 -0.424290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388116 0.000000 3 C 2.401210 2.755028 0.000000 4 C 1.411927 2.422579 1.388627 0.000000 5 H 1.091977 2.157137 3.387970 2.167208 0.000000 6 H 2.170816 3.402226 2.160006 1.085426 2.492663 7 H 3.398064 3.831047 1.091550 2.165796 4.299113 8 H 2.151580 1.091702 3.843945 3.412307 2.485097 9 C 2.861973 2.504081 1.488543 2.487404 3.949742 10 C 2.485268 1.477776 2.514492 2.893531 3.463878 11 C 3.678743 2.460233 3.776593 4.223145 4.538438 12 C 4.172465 3.768081 2.458574 3.649960 5.250167 13 H 4.873830 4.228275 3.467991 4.567577 5.933935 14 H 4.816850 4.638023 2.721113 4.007926 5.873317 15 H 4.591848 3.465641 4.232035 4.921342 5.513379 16 H 4.053806 2.730868 4.648935 4.876700 4.726737 17 S 2.753642 2.304424 2.955004 3.068009 3.413127 18 O 2.934878 2.871027 1.943023 2.529653 3.789146 19 O 3.150277 2.979710 4.020723 3.704195 3.363517 6 7 8 9 10 6 H 0.000000 7 H 2.516472 0.000000 8 H 4.303390 4.914376 0.000000 9 C 3.464868 2.211915 3.485119 0.000000 10 C 3.976902 3.486910 2.194262 1.487958 0.000000 11 C 5.302134 4.662323 2.670798 2.491342 1.341401 12 C 4.502962 2.692654 4.666378 1.339868 2.498290 13 H 5.479190 3.771375 4.961334 2.136340 2.789631 14 H 4.671461 2.512141 5.607429 2.135375 3.496035 15 H 5.986282 4.955343 3.749767 2.778943 2.137703 16 H 5.935969 5.602170 2.487142 3.489644 2.135067 17 S 3.842756 3.641269 2.784044 3.110857 2.758838 18 O 3.216089 2.318615 3.722842 2.466877 2.882694 19 O 4.231707 4.685195 3.107723 4.408271 3.902657 11 12 13 14 15 11 C 0.000000 12 C 2.976691 0.000000 13 H 2.750172 1.081182 0.000000 14 H 4.056880 1.080834 1.803265 0.000000 15 H 1.079293 2.747002 2.149472 3.775349 0.000000 16 H 1.079284 4.055241 3.775148 5.135711 1.799087 17 S 3.649304 4.222636 4.820076 4.861290 4.409902 18 O 3.973364 3.417441 4.231967 3.790957 4.515266 19 O 4.745681 5.598432 6.210459 6.218056 5.621345 16 17 18 19 16 H 0.000000 17 S 4.029669 0.000000 18 O 4.670587 1.471306 0.000000 19 O 4.889296 1.429687 2.614360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572038 -0.377004 1.729299 2 6 0 0.205460 0.821072 1.131719 3 6 0 -0.679876 -1.553901 0.051969 4 6 0 0.121194 -1.599448 1.185325 5 1 0 1.306545 -0.389458 2.537234 6 1 0 0.514230 -2.540245 1.557579 7 1 0 -0.885361 -2.452950 -0.531956 8 1 0 0.623400 1.761327 1.496492 9 6 0 -1.559978 -0.376033 -0.179994 10 6 0 -1.051496 0.913806 0.360173 11 6 0 -1.675650 2.086910 0.176823 12 6 0 -2.731094 -0.513160 -0.816335 13 1 0 -3.417977 0.304498 -0.985394 14 1 0 -3.087847 -1.453824 -1.211405 15 1 0 -2.596647 2.194891 -0.375426 16 1 0 -1.313974 3.021496 0.577564 17 16 0 1.397605 0.372123 -0.788595 18 8 0 0.652600 -0.838582 -1.167935 19 8 0 2.758944 0.486939 -0.367196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589651 0.9424565 0.8590525 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 347.7751259676 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: "H:\2017-2018 labs\computational\extension\TS\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002077 -0.000005 0.000765 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644074048603E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0002 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 0.000021003 0.000020642 0.000036276 2 6 0.000064098 0.000004900 -0.000016888 3 6 0.000018075 -0.000012115 -0.000050349 4 6 -0.000025536 -0.000025140 -0.000001879 5 1 -0.000019730 0.000004826 0.000016409 6 1 0.000010063 0.000000608 0.000000815 7 1 0.000020128 -0.000002733 -0.000004439 8 1 -0.000003661 0.000012909 0.000011202 9 6 -0.000029932 -0.000006183 0.000053714 10 6 -0.000030599 0.000012828 -0.000036082 11 6 -0.000000050 -0.000006769 0.000013197 12 6 0.000008510 0.000007539 -0.000013777 13 1 0.000000821 -0.000001414 -0.000001764 14 1 -0.000000276 0.000000730 0.000002681 15 1 -0.000001452 -0.000000332 -0.000001445 16 1 0.000000112 0.000001313 0.000000963 17 16 0.000134658 0.000199351 0.000024901 18 8 -0.000176052 -0.000215870 -0.000051276 19 8 0.000009823 0.000004911 0.000017739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215870 RMS 0.000052708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252599 RMS 0.000030354 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07766 0.00240 0.01072 0.01205 0.01322 Eigenvalues --- 0.01745 0.01891 0.01939 0.02066 0.02139 Eigenvalues --- 0.02656 0.03274 0.04374 0.04467 0.05280 Eigenvalues --- 0.06424 0.08448 0.08509 0.08644 0.09027 Eigenvalues --- 0.09664 0.10315 0.10589 0.10720 0.10752 Eigenvalues --- 0.11521 0.14283 0.14610 0.15084 0.16313 Eigenvalues --- 0.20800 0.25534 0.25774 0.26315 0.26802 Eigenvalues --- 0.26948 0.27334 0.27345 0.27926 0.28182 Eigenvalues --- 0.30830 0.36444 0.37233 0.39911 0.44152 Eigenvalues --- 0.48386 0.50066 0.64029 0.76004 0.77293 Eigenvalues --- 1.09514 Eigenvectors required to have negative eigenvalues: R9 R18 D2 R1 R6 1 -0.75994 0.28513 0.18030 0.17435 0.17003 D9 D4 R2 A28 D15 1 -0.16989 0.16067 -0.15442 -0.14482 -0.13878 RFO step: Lambda0=1.226144214D-07 Lambda=-3.17275188D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056543 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62316 0.00001 0.00000 -0.00016 -0.00016 2.62300 R2 2.66815 0.00005 0.00000 0.00023 0.00023 2.66838 R3 2.06354 0.00000 0.00000 -0.00002 -0.00002 2.06352 R4 2.06302 0.00001 0.00000 0.00002 0.00002 2.06304 R5 2.79259 0.00004 0.00000 0.00009 0.00009 2.79268 R6 2.62412 0.00003 0.00000 -0.00021 -0.00021 2.62391 R7 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R8 2.81294 0.00001 0.00000 -0.00005 -0.00005 2.81289 R9 3.67178 -0.00002 0.00000 0.00134 0.00134 3.67313 R10 2.05116 0.00000 0.00000 0.00003 0.00003 2.05119 R11 2.81183 0.00001 0.00000 0.00001 0.00001 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53200 R13 2.53488 -0.00001 0.00000 -0.00001 -0.00001 2.53487 R14 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03956 R16 2.04314 0.00000 0.00000 -0.00001 -0.00001 2.04313 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78036 0.00025 0.00000 0.00037 0.00037 2.78074 R19 2.70172 0.00001 0.00000 -0.00001 -0.00001 2.70171 A1 2.09103 -0.00001 0.00000 -0.00001 -0.00001 2.09102 A2 2.10133 0.00000 0.00000 0.00008 0.00008 2.10141 A3 2.08284 0.00001 0.00000 -0.00003 -0.00003 2.08281 A4 2.09257 0.00001 0.00000 0.00011 0.00011 2.09268 A5 2.09849 -0.00002 0.00000 -0.00012 -0.00012 2.09838 A6 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03310 A7 2.11553 0.00000 0.00000 0.00003 0.00003 2.11556 A8 2.08773 -0.00003 0.00000 0.00004 0.00004 2.08777 A9 1.70004 0.00003 0.00000 0.00008 0.00008 1.70012 A10 2.04550 0.00002 0.00000 0.00014 0.00014 2.04564 A11 1.66740 -0.00003 0.00000 -0.00042 -0.00042 1.66699 A12 1.58711 0.00000 0.00000 -0.00041 -0.00041 1.58670 A13 2.06037 0.00002 0.00000 0.00014 0.00014 2.06051 A14 2.09749 -0.00002 0.00000 -0.00021 -0.00021 2.09728 A15 2.11441 0.00000 0.00000 0.00007 0.00007 2.11448 A16 2.01231 0.00001 0.00000 0.00007 0.00007 2.01238 A17 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A18 2.16496 -0.00001 0.00000 -0.00006 -0.00006 2.16490 A19 2.01065 0.00001 0.00000 0.00007 0.00007 2.01071 A20 2.12001 -0.00001 0.00000 -0.00009 -0.00009 2.11992 A21 2.15252 0.00000 0.00000 0.00002 0.00002 2.15254 A22 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15854 A23 2.15389 0.00000 0.00000 0.00001 0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 A25 2.15574 0.00000 0.00000 0.00003 0.00003 2.15577 A26 2.15456 0.00000 0.00000 -0.00002 -0.00002 2.15454 A27 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24494 0.00001 0.00000 -0.00005 -0.00005 2.24489 A29 2.08095 0.00003 0.00000 -0.00022 -0.00022 2.08074 D1 -3.04741 -0.00001 0.00000 0.00008 0.00008 -3.04733 D2 0.46900 0.00001 0.00000 0.00015 0.00015 0.46915 D3 -0.04213 0.00000 0.00000 0.00040 0.00040 -0.04173 D4 -2.80891 0.00002 0.00000 0.00047 0.00047 -2.80844 D5 0.00461 -0.00001 0.00000 -0.00032 -0.00032 0.00429 D6 2.98983 -0.00001 0.00000 -0.00035 -0.00035 2.98948 D7 -3.00211 -0.00002 0.00000 -0.00065 -0.00065 -3.00276 D8 -0.01689 -0.00001 0.00000 -0.00067 -0.00067 -0.01756 D9 -0.41282 -0.00001 0.00000 -0.00022 -0.00022 -0.41304 D10 2.72428 -0.00002 0.00000 -0.00067 -0.00067 2.72361 D11 3.09127 0.00001 0.00000 -0.00018 -0.00018 3.09110 D12 -0.05482 0.00000 0.00000 -0.00063 -0.00063 -0.05544 D13 2.91581 0.00000 0.00000 -0.00036 -0.00036 2.91545 D14 -0.06783 0.00000 0.00000 -0.00030 -0.00030 -0.06813 D15 -0.51242 -0.00001 0.00000 0.00052 0.00052 -0.51191 D16 2.78713 -0.00001 0.00000 0.00057 0.00057 2.78770 D17 1.15132 0.00001 0.00000 0.00009 0.00009 1.15141 D18 -1.83231 0.00001 0.00000 0.00014 0.00014 -1.83217 D19 0.53491 0.00001 0.00000 -0.00059 -0.00059 0.53433 D20 -2.58890 0.00001 0.00000 -0.00110 -0.00110 -2.59000 D21 -2.88201 0.00001 0.00000 0.00024 0.00024 -2.88178 D22 0.27736 0.00000 0.00000 -0.00028 -0.00028 0.27708 D23 -1.19410 -0.00002 0.00000 -0.00044 -0.00044 -1.19454 D24 1.96527 -0.00003 0.00000 -0.00095 -0.00095 1.96432 D25 -0.89919 0.00001 0.00000 0.00067 0.00067 -0.89851 D26 -3.03757 0.00001 0.00000 0.00072 0.00072 -3.03685 D27 1.19586 -0.00001 0.00000 0.00065 0.00065 1.19651 D28 -0.07300 -0.00001 0.00000 0.00041 0.00041 -0.07259 D29 3.07318 0.00000 0.00000 0.00087 0.00087 3.07405 D30 3.05013 0.00000 0.00000 0.00094 0.00094 3.05107 D31 -0.08687 0.00000 0.00000 0.00140 0.00140 -0.08547 D32 3.11102 0.00001 0.00000 0.00036 0.00036 3.11138 D33 -0.02755 0.00001 0.00000 0.00043 0.00043 -0.02712 D34 -0.01117 0.00000 0.00000 -0.00021 -0.00021 -0.01138 D35 3.13344 0.00000 0.00000 -0.00013 -0.00013 3.13331 D36 -3.13601 0.00000 0.00000 0.00031 0.00031 -3.13570 D37 -0.00777 0.00000 0.00000 0.00037 0.00037 -0.00740 D38 0.00071 -0.00001 0.00000 -0.00018 -0.00018 0.00054 D39 3.12896 -0.00001 0.00000 -0.00012 -0.00012 3.12884 D40 1.85732 -0.00003 0.00000 -0.00078 -0.00078 1.85654 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002052 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-9.733023D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588411 -0.290065 1.736548 2 6 0 0.190644 0.873768 1.093197 3 6 0 -0.661392 -1.562353 0.128567 4 6 0 0.154979 -1.543387 1.251578 5 1 0 1.332969 -0.253569 2.534481 6 1 0 0.571637 -2.459398 1.658398 7 1 0 -0.856140 -2.489497 -0.413591 8 1 0 0.594450 1.836814 1.411508 9 6 0 -1.567342 -0.412666 -0.141911 10 6 0 -1.077744 0.908811 0.335619 11 6 0 -1.727666 2.060602 0.111297 12 6 0 -2.743131 -0.599409 -0.756653 13 1 0 -3.447919 0.196927 -0.951756 14 1 0 -3.086113 -1.562884 -1.106338 15 1 0 -2.657799 2.126881 -0.432161 16 1 0 -1.379596 3.018359 0.466835 17 16 0 1.367140 0.365431 -0.822438 18 8 0 0.641011 -0.874473 -1.139766 19 8 0 2.731164 0.523863 -0.424527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388029 0.000000 3 C 2.401317 2.755206 0.000000 4 C 1.412046 2.422601 1.388516 0.000000 5 H 1.091969 2.157103 3.388040 2.167286 0.000000 6 H 2.170804 3.402146 2.159961 1.085440 2.492554 7 H 3.398135 3.831150 1.091539 2.165704 4.299151 8 H 2.151582 1.091714 3.844140 3.412400 2.485192 9 C 2.861976 2.504180 1.488517 2.487314 3.949707 10 C 2.485152 1.477823 2.514532 2.893417 3.463764 11 C 3.678490 2.460207 3.776644 4.222953 4.538138 12 C 4.172639 3.768187 2.458559 3.650087 5.250311 13 H 4.874023 4.228367 3.467982 4.567740 5.934112 14 H 4.817073 4.638142 2.721078 4.008096 5.873513 15 H 4.591602 3.465637 4.232081 4.921135 5.513052 16 H 4.053503 2.730797 4.648996 4.876502 4.726381 17 S 2.753998 2.304822 2.955622 3.068300 3.413684 18 O 2.935555 2.871463 1.943734 2.530257 3.790042 19 O 3.150256 2.979960 4.020901 3.703995 3.363790 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303360 4.914485 0.000000 9 C 3.464888 2.211977 3.485199 0.000000 10 C 3.976812 3.486964 2.194302 1.487965 0.000000 11 C 5.301954 4.662452 2.670740 2.491359 1.341395 12 C 4.503301 2.692741 4.666428 1.339874 2.498259 13 H 5.479580 3.771446 4.961350 2.136358 2.789595 14 H 4.671899 2.512228 5.607498 2.135366 3.496006 15 H 5.986121 4.955528 3.749717 2.778964 2.137699 16 H 5.935735 5.602287 2.487028 3.489663 2.135070 17 S 3.842789 3.641530 2.784338 3.111227 2.759315 18 O 3.216601 2.318857 3.723204 2.466943 2.882878 19 O 4.231073 4.684998 3.108121 4.408414 3.903049 11 12 13 14 15 11 C 0.000000 12 C 2.976603 0.000000 13 H 2.750025 1.081176 0.000000 14 H 4.056804 1.080833 1.803256 0.000000 15 H 1.079299 2.746859 2.149184 3.775226 0.000000 16 H 1.079286 4.055169 3.775028 5.135646 1.799092 17 S 3.650109 4.222508 4.819741 4.861117 4.410800 18 O 3.973721 3.416849 4.231146 3.790314 4.515638 19 O 4.746561 5.598210 6.210147 6.217724 5.622335 16 17 18 19 16 H 0.000000 17 S 4.030485 0.000000 18 O 4.670991 1.471503 0.000000 19 O 4.890336 1.429684 2.614507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571931 -0.375730 1.729676 2 6 0 0.205267 0.821854 1.131365 3 6 0 -0.679890 -1.554090 0.053150 4 6 0 0.121304 -1.598667 1.186322 5 1 0 1.306099 -0.387641 2.537915 6 1 0 0.514811 -2.539069 1.559118 7 1 0 -0.884892 -2.453477 -0.530403 8 1 0 0.623006 1.762460 1.495499 9 6 0 -1.559952 -0.376413 -0.179769 10 6 0 -1.051773 0.913816 0.359771 11 6 0 -1.676467 2.086611 0.176332 12 6 0 -2.730600 -0.513856 -0.816915 13 1 0 -3.417330 0.303714 -0.986987 14 1 0 -3.087113 -1.454758 -1.211632 15 1 0 -2.597667 2.194074 -0.375690 16 1 0 -1.315055 3.021454 0.576717 17 16 0 1.397857 0.371937 -0.788924 18 8 0 0.652584 -0.838931 -1.167982 19 8 0 2.759104 0.486567 -0.367187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587721 0.9422743 0.8590326 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 347.7646421604 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: "H:\2017-2018 labs\computational\extension\TS\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 0.000041 -0.000068 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644062893355E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0002 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 0.000004121 0.000002896 0.000024966 2 6 0.000012327 0.000013110 -0.000002939 3 6 0.000000760 -0.000004939 -0.000020608 4 6 -0.000001115 -0.000014173 0.000009329 5 1 -0.000001910 0.000001115 0.000001893 6 1 0.000004327 -0.000000605 -0.000001982 7 1 0.000001792 -0.000002598 0.000000085 8 1 -0.000002338 0.000003103 0.000004810 9 6 -0.000008431 0.000002969 0.000008083 10 6 -0.000010360 0.000001565 -0.000007918 11 6 0.000001838 -0.000000871 0.000001151 12 6 0.000001309 0.000000988 -0.000000657 13 1 0.000000286 -0.000000415 -0.000000540 14 1 0.000000104 0.000000236 0.000000545 15 1 -0.000000424 -0.000000161 -0.000000289 16 1 -0.000000063 0.000000308 0.000000257 17 16 0.000008382 0.000000508 -0.000022363 18 8 -0.000010599 -0.000001606 -0.000001704 19 8 -0.000000006 -0.000001431 0.000007881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024966 RMS 0.000007108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034908 RMS 0.000007807 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07881 0.00294 0.01051 0.01153 0.01268 Eigenvalues --- 0.01748 0.01893 0.01942 0.02089 0.02150 Eigenvalues --- 0.02652 0.03276 0.04374 0.04466 0.05297 Eigenvalues --- 0.06422 0.08423 0.08507 0.08628 0.09036 Eigenvalues --- 0.09667 0.10312 0.10589 0.10719 0.10752 Eigenvalues --- 0.11542 0.14283 0.14605 0.15080 0.16298 Eigenvalues --- 0.20760 0.25610 0.25835 0.26315 0.26802 Eigenvalues --- 0.26948 0.27325 0.27338 0.27926 0.28181 Eigenvalues --- 0.30795 0.36462 0.37211 0.39887 0.44215 Eigenvalues --- 0.48379 0.50082 0.64025 0.76004 0.77293 Eigenvalues --- 1.09443 Eigenvectors required to have negative eigenvalues: R9 R18 D2 R1 D9 1 -0.76101 0.28846 0.17674 0.17366 -0.16888 R6 R2 D4 A28 D15 1 0.16838 -0.15893 0.15754 -0.14422 -0.13893 RFO step: Lambda0=2.070965274D-10 Lambda=-1.98834741D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013845 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00001 0.00000 0.00002 0.00002 2.62302 R2 2.66838 0.00002 0.00000 0.00003 0.00003 2.66841 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79268 0.00001 0.00000 0.00002 0.00002 2.79270 R6 2.62391 0.00002 0.00000 0.00003 0.00003 2.62394 R7 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R8 2.81289 0.00001 0.00000 0.00001 0.00001 2.81290 R9 3.67313 0.00001 0.00000 0.00000 0.00000 3.67312 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00001 0.00000 0.00000 0.00000 2.81184 R12 2.53200 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78074 0.00000 0.00000 -0.00002 -0.00002 2.78072 R19 2.70171 0.00000 0.00000 0.00001 0.00001 2.70172 A1 2.09102 0.00000 0.00000 -0.00003 -0.00003 2.09099 A2 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A3 2.08281 0.00000 0.00000 0.00002 0.00002 2.08282 A4 2.09268 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09838 -0.00001 0.00000 -0.00003 -0.00003 2.09835 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 A7 2.11556 0.00000 0.00000 -0.00002 -0.00002 2.11554 A8 2.08777 -0.00001 0.00000 -0.00001 -0.00001 2.08776 A9 1.70012 0.00002 0.00000 0.00009 0.00009 1.70021 A10 2.04564 0.00001 0.00000 0.00003 0.00003 2.04567 A11 1.66699 -0.00002 0.00000 -0.00004 -0.00004 1.66695 A12 1.58670 0.00000 0.00000 -0.00005 -0.00005 1.58665 A13 2.06051 0.00001 0.00000 0.00001 0.00001 2.06053 A14 2.09728 0.00000 0.00000 -0.00002 -0.00002 2.09726 A15 2.11448 0.00000 0.00000 0.00000 0.00000 2.11448 A16 2.01238 0.00000 0.00000 -0.00001 -0.00001 2.01237 A17 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A18 2.16490 0.00000 0.00000 0.00000 0.00000 2.16490 A19 2.01071 0.00001 0.00000 0.00001 0.00001 2.01073 A20 2.11992 0.00000 0.00000 -0.00002 -0.00002 2.11990 A21 2.15254 0.00000 0.00000 0.00001 0.00001 2.15255 A22 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A26 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24489 0.00000 0.00000 -0.00004 -0.00004 2.24486 A29 2.08074 0.00003 0.00000 -0.00001 -0.00001 2.08073 D1 -3.04733 0.00000 0.00000 0.00010 0.00010 -3.04723 D2 0.46915 0.00000 0.00000 0.00019 0.00019 0.46934 D3 -0.04173 0.00000 0.00000 0.00006 0.00006 -0.04167 D4 -2.80844 0.00000 0.00000 0.00015 0.00015 -2.80829 D5 0.00429 0.00000 0.00000 -0.00020 -0.00020 0.00409 D6 2.98948 0.00000 0.00000 -0.00026 -0.00026 2.98922 D7 -3.00276 0.00000 0.00000 -0.00016 -0.00016 -3.00292 D8 -0.01756 0.00000 0.00000 -0.00023 -0.00023 -0.01779 D9 -0.41304 0.00000 0.00000 -0.00006 -0.00006 -0.41310 D10 2.72361 0.00000 0.00000 -0.00014 -0.00014 2.72347 D11 3.09110 0.00000 0.00000 0.00002 0.00002 3.09112 D12 -0.05544 0.00000 0.00000 -0.00005 -0.00005 -0.05549 D13 2.91545 0.00001 0.00000 0.00009 0.00009 2.91553 D14 -0.06813 0.00000 0.00000 0.00015 0.00015 -0.06798 D15 -0.51191 0.00000 0.00000 0.00009 0.00009 -0.51182 D16 2.78770 0.00000 0.00000 0.00016 0.00016 2.78786 D17 1.15141 0.00001 0.00000 0.00008 0.00008 1.15149 D18 -1.83217 0.00001 0.00000 0.00015 0.00015 -1.83202 D19 0.53433 0.00000 0.00000 0.00003 0.00003 0.53436 D20 -2.59000 0.00001 0.00000 -0.00011 -0.00011 -2.59011 D21 -2.88178 0.00000 0.00000 0.00003 0.00003 -2.88175 D22 0.27708 0.00000 0.00000 -0.00011 -0.00011 0.27697 D23 -1.19454 -0.00002 0.00000 -0.00004 -0.00004 -1.19458 D24 1.96432 -0.00002 0.00000 -0.00018 -0.00018 1.96414 D25 -0.89851 0.00000 0.00000 0.00028 0.00028 -0.89824 D26 -3.03685 0.00000 0.00000 0.00029 0.00029 -3.03656 D27 1.19651 -0.00001 0.00000 0.00027 0.00027 1.19678 D28 -0.07259 -0.00001 0.00000 -0.00004 -0.00004 -0.07264 D29 3.07405 0.00000 0.00000 0.00003 0.00003 3.07408 D30 3.05107 -0.00001 0.00000 0.00010 0.00010 3.05117 D31 -0.08547 0.00000 0.00000 0.00017 0.00017 -0.08530 D32 3.11138 0.00000 0.00000 0.00010 0.00010 3.11148 D33 -0.02712 0.00000 0.00000 0.00012 0.00012 -0.02700 D34 -0.01138 0.00000 0.00000 -0.00005 -0.00005 -0.01143 D35 3.13331 0.00000 0.00000 -0.00003 -0.00003 3.13328 D36 -3.13570 0.00000 0.00000 0.00005 0.00005 -3.13565 D37 -0.00740 0.00000 0.00000 0.00006 0.00006 -0.00734 D38 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00051 D39 3.12884 0.00000 0.00000 -0.00002 -0.00002 3.12882 D40 1.85654 -0.00002 0.00000 -0.00047 -0.00047 1.85608 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-9.838191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.412 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,18) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8066 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4021 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.336 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9019 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2281 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.4882 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2128 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.6205 -DE/DX = 0.0 ! ! A9 A(4,3,18) 97.4097 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2067 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.5113 -DE/DX = 0.0 ! ! A12 A(9,3,18) 90.9112 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0586 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1651 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1508 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.301 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.6514 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.0396 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2055 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.4622 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3317 -DE/DX = 0.0 ! ! A22 A(10,11,15) 123.6752 -DE/DX = 0.0 ! ! A23 A(10,11,16) 123.4097 -DE/DX = 0.0 ! ! A24 A(15,11,16) 112.9113 -DE/DX = 0.0 ! ! A25 A(9,12,13) 123.5167 -DE/DX = 0.0 ! ! A26 A(9,12,14) 123.4459 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6229 -DE/DX = 0.0 ! ! A29 A(3,18,17) 119.2174 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5991 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 26.8804 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3912 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -160.9117 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2458 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2849 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0455 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.0064 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -23.6655 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 156.0512 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 177.1067 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -3.1766 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0429 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.9036 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -29.3301 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 159.7234 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 65.9709 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -104.9756 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 30.6147 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -148.396 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -165.1136 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 15.8756 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -68.442 -DE/DX = 0.0 ! ! D24 D(18,3,9,12) 112.5473 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -51.4811 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) -173.9985 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 68.5551 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -4.1593 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) 176.13 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 174.8137 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -4.897 -DE/DX = 0.0 ! ! D32 D(3,9,12,13) 178.2688 -DE/DX = 0.0 ! ! D33 D(3,9,12,14) -1.5537 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -0.6519 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 179.5255 -DE/DX = 0.0 ! ! D36 D(2,10,11,15) -179.6624 -DE/DX = 0.0 ! ! D37 D(2,10,11,16) -0.424 -DE/DX = 0.0 ! ! D38 D(9,10,11,15) 0.0308 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) 179.2691 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) 106.3721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588411 -0.290065 1.736548 2 6 0 0.190644 0.873768 1.093197 3 6 0 -0.661392 -1.562353 0.128567 4 6 0 0.154979 -1.543387 1.251578 5 1 0 1.332969 -0.253569 2.534481 6 1 0 0.571637 -2.459398 1.658398 7 1 0 -0.856140 -2.489497 -0.413591 8 1 0 0.594450 1.836814 1.411508 9 6 0 -1.567342 -0.412666 -0.141911 10 6 0 -1.077744 0.908811 0.335619 11 6 0 -1.727666 2.060602 0.111297 12 6 0 -2.743131 -0.599409 -0.756653 13 1 0 -3.447919 0.196927 -0.951756 14 1 0 -3.086113 -1.562884 -1.106338 15 1 0 -2.657799 2.126881 -0.432161 16 1 0 -1.379596 3.018359 0.466835 17 16 0 1.367140 0.365431 -0.822438 18 8 0 0.641011 -0.874473 -1.139766 19 8 0 2.731164 0.523863 -0.424527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388029 0.000000 3 C 2.401317 2.755206 0.000000 4 C 1.412046 2.422601 1.388516 0.000000 5 H 1.091969 2.157103 3.388040 2.167286 0.000000 6 H 2.170804 3.402146 2.159961 1.085440 2.492554 7 H 3.398135 3.831150 1.091539 2.165704 4.299151 8 H 2.151582 1.091714 3.844140 3.412400 2.485192 9 C 2.861976 2.504180 1.488517 2.487314 3.949707 10 C 2.485152 1.477823 2.514532 2.893417 3.463764 11 C 3.678490 2.460207 3.776644 4.222953 4.538138 12 C 4.172639 3.768187 2.458559 3.650087 5.250311 13 H 4.874023 4.228367 3.467982 4.567740 5.934112 14 H 4.817073 4.638142 2.721078 4.008096 5.873513 15 H 4.591602 3.465637 4.232081 4.921135 5.513052 16 H 4.053503 2.730797 4.648996 4.876502 4.726381 17 S 2.753998 2.304822 2.955622 3.068300 3.413684 18 O 2.935555 2.871463 1.943734 2.530257 3.790042 19 O 3.150256 2.979960 4.020901 3.703995 3.363790 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303360 4.914485 0.000000 9 C 3.464888 2.211977 3.485199 0.000000 10 C 3.976812 3.486964 2.194302 1.487965 0.000000 11 C 5.301954 4.662452 2.670740 2.491359 1.341395 12 C 4.503301 2.692741 4.666428 1.339874 2.498259 13 H 5.479580 3.771446 4.961350 2.136358 2.789595 14 H 4.671899 2.512228 5.607498 2.135366 3.496006 15 H 5.986121 4.955528 3.749717 2.778964 2.137699 16 H 5.935735 5.602287 2.487028 3.489663 2.135070 17 S 3.842789 3.641530 2.784338 3.111227 2.759315 18 O 3.216601 2.318857 3.723204 2.466943 2.882878 19 O 4.231073 4.684998 3.108121 4.408414 3.903049 11 12 13 14 15 11 C 0.000000 12 C 2.976603 0.000000 13 H 2.750025 1.081176 0.000000 14 H 4.056804 1.080833 1.803256 0.000000 15 H 1.079299 2.746859 2.149184 3.775226 0.000000 16 H 1.079286 4.055169 3.775028 5.135646 1.799092 17 S 3.650109 4.222508 4.819741 4.861117 4.410800 18 O 3.973721 3.416849 4.231146 3.790314 4.515638 19 O 4.746561 5.598210 6.210147 6.217724 5.622335 16 17 18 19 16 H 0.000000 17 S 4.030485 0.000000 18 O 4.670991 1.471503 0.000000 19 O 4.890336 1.429684 2.614507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571931 -0.375730 1.729676 2 6 0 0.205267 0.821854 1.131365 3 6 0 -0.679890 -1.554090 0.053150 4 6 0 0.121304 -1.598667 1.186322 5 1 0 1.306099 -0.387641 2.537915 6 1 0 0.514811 -2.539069 1.559118 7 1 0 -0.884892 -2.453477 -0.530403 8 1 0 0.623006 1.762460 1.495499 9 6 0 -1.559952 -0.376413 -0.179769 10 6 0 -1.051773 0.913816 0.359771 11 6 0 -1.676467 2.086611 0.176332 12 6 0 -2.730600 -0.513856 -0.816915 13 1 0 -3.417330 0.303714 -0.986987 14 1 0 -3.087113 -1.454758 -1.211632 15 1 0 -2.597667 2.194074 -0.375690 16 1 0 -1.315055 3.021454 0.576717 17 16 0 1.397857 0.371937 -0.788924 18 8 0 0.652584 -0.838931 -1.167982 19 8 0 2.759104 0.486567 -0.367187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587721 0.9422743 0.8590326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37556 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.13053 -0.26550 -0.16740 0.38708 -0.13404 2 1PX -0.01135 0.06622 0.03451 -0.02427 0.00239 3 1PY 0.01380 0.00095 -0.01110 -0.04454 -0.13035 4 1PZ -0.05636 0.08340 0.03584 -0.05444 0.00744 5 2 C 1S 0.14410 -0.26343 -0.17420 0.14105 -0.34807 6 1PX 0.01457 0.06250 0.03113 0.09305 0.05650 7 1PY -0.04764 0.08562 0.03546 -0.13502 -0.03350 8 1PZ -0.03497 0.02211 -0.00341 0.08530 0.01379 9 3 C 1S 0.08928 -0.31022 -0.14150 0.10931 0.37110 10 1PX 0.02673 -0.01370 0.03191 0.12448 -0.05111 11 1PY 0.03929 -0.09046 -0.02803 -0.04170 0.01023 12 1PZ 0.01722 -0.04569 -0.04840 0.11699 -0.00385 13 4 C 1S 0.10126 -0.27317 -0.14395 0.35312 0.16293 14 1PX 0.00171 0.03620 0.02179 0.02677 -0.07560 15 1PY 0.04800 -0.09256 -0.04752 0.08847 -0.04915 16 1PZ -0.02356 0.05761 0.00837 0.00737 -0.09754 17 5 H 1S 0.03845 -0.07348 -0.05423 0.14773 -0.05681 18 6 H 1S 0.02616 -0.07596 -0.04268 0.13014 0.06586 19 7 H 1S 0.02158 -0.09746 -0.04471 0.02225 0.17207 20 8 H 1S 0.04681 -0.07390 -0.06398 0.03668 -0.16196 21 9 C 1S 0.07721 -0.33123 -0.20269 -0.31861 0.28879 22 1PX 0.03660 -0.05967 0.00522 0.13755 -0.07030 23 1PY 0.00483 -0.00398 -0.01204 -0.08999 -0.19272 24 1PZ 0.01455 -0.03320 -0.02213 0.06776 -0.07198 25 10 C 1S 0.09595 -0.31218 -0.20567 -0.29255 -0.33515 26 1PX 0.03573 -0.02283 0.00694 0.14013 -0.05901 27 1PY -0.02634 0.06634 0.01796 -0.06306 -0.17928 28 1PZ 0.00354 -0.00079 -0.00964 0.08623 -0.06568 29 11 C 1S 0.02726 -0.13589 -0.11834 -0.31355 -0.33670 30 1PX 0.01406 -0.03616 -0.02340 -0.02109 -0.08535 31 1PY -0.01846 0.07561 0.05402 0.10385 0.07289 32 1PZ 0.00298 -0.00848 -0.00911 0.00723 -0.03916 33 12 C 1S 0.01833 -0.14986 -0.12288 -0.34721 0.30608 34 1PX 0.01551 -0.07822 -0.04866 -0.08864 0.09070 35 1PY 0.00215 -0.00971 -0.00983 -0.04354 -0.04506 36 1PZ 0.00752 -0.04286 -0.03232 -0.05188 0.03916 37 13 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08967 38 14 H 1S 0.00531 -0.04993 -0.04144 -0.11962 0.14041 39 15 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10424 40 16 H 1S 0.00969 -0.04319 -0.04043 -0.10476 -0.14793 41 17 S 1S 0.60942 0.10627 0.10004 -0.04459 -0.02019 42 1PX 0.12719 0.26904 -0.26939 -0.00178 0.05265 43 1PY -0.16392 0.07767 -0.24174 0.01688 -0.02016 44 1PZ 0.06216 0.02611 -0.14674 0.04500 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01207 0.00825 -0.00666 46 1D+1 0.04291 0.02579 -0.00205 -0.00744 0.00662 47 1D-1 0.02213 -0.00051 0.02331 -0.00652 -0.00421 48 1D+2 0.03777 0.04198 -0.05629 -0.00151 0.00713 49 1D-2 0.05144 -0.00474 0.04211 -0.00734 0.00321 50 18 O 1S 0.38056 -0.21618 0.61735 -0.07587 0.03552 51 1PX 0.12125 0.03944 0.10592 -0.01916 -0.03750 52 1PY 0.16584 -0.03556 0.17027 -0.03689 -0.03339 53 1PZ 0.08650 -0.05814 0.03297 0.02404 0.02381 54 19 O 1S 0.46267 0.40687 -0.38590 -0.02773 0.07634 55 1PX -0.25081 -0.14058 0.09905 0.01003 -0.00911 56 1PY -0.04856 -0.00714 -0.02093 0.00250 -0.00685 57 1PZ -0.07102 -0.05438 0.01864 0.01520 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71957 1 1 C 1S 0.29099 0.27484 -0.05396 -0.15731 0.20192 2 1PX 0.03892 0.05559 0.02955 -0.02269 0.10867 3 1PY 0.18129 -0.22786 0.22438 -0.04592 0.08963 4 1PZ 0.02150 0.06792 -0.00058 -0.07957 0.08434 5 2 C 1S 0.27441 -0.24970 0.27637 0.03116 -0.13713 6 1PX 0.11087 0.08292 0.11755 0.00702 0.19288 7 1PY -0.09736 -0.06291 0.14265 0.07560 -0.14520 8 1PZ 0.10492 0.08884 0.10139 -0.12682 0.12189 9 3 C 1S -0.33716 -0.19086 0.25700 0.01053 0.12448 10 1PX -0.09978 0.10034 -0.00881 0.02737 -0.19027 11 1PY 0.07612 -0.08588 -0.18250 -0.07812 0.11421 12 1PZ -0.08857 0.09586 -0.09862 0.12716 -0.14079 13 4 C 1S -0.25404 0.31611 -0.10316 0.12726 -0.23283 14 1PX 0.10201 0.13685 -0.08783 -0.03480 -0.00717 15 1PY 0.12112 0.02043 -0.09790 -0.09385 0.15079 16 1PZ 0.15132 0.15804 -0.14987 -0.04457 0.01535 17 5 H 1S 0.15101 0.17473 -0.01381 -0.11610 0.17398 18 6 H 1S -0.12288 0.19087 -0.04569 0.08862 -0.18384 19 7 H 1S -0.14886 -0.08234 0.24118 -0.00364 0.06486 20 8 H 1S 0.11843 -0.10620 0.24488 0.03022 -0.06849 21 9 C 1S 0.11433 -0.15249 -0.23522 -0.09447 0.19070 22 1PX -0.19102 -0.21736 -0.07345 -0.05181 0.08648 23 1PY 0.01450 0.05185 -0.27498 -0.00472 -0.16361 24 1PZ -0.09958 -0.09093 -0.11063 -0.01141 -0.00698 25 10 C 1S -0.13670 -0.13255 -0.22261 -0.01153 -0.20529 26 1PX 0.08552 -0.19025 0.12506 0.08290 -0.15206 27 1PY -0.14359 0.18822 0.25554 0.04214 -0.01517 28 1PZ 0.03761 -0.06494 0.12047 0.01191 -0.10740 29 11 C 1S -0.31830 0.32231 0.18889 -0.03284 0.23913 30 1PX -0.02456 -0.07423 0.01266 0.03136 -0.14369 31 1PY 0.02427 0.04528 0.17896 0.01050 0.16594 32 1PZ -0.00798 -0.03195 0.03873 0.00526 -0.06504 33 12 C 1S 0.36801 0.26029 0.17630 0.10776 -0.22133 34 1PX 0.01917 -0.08247 -0.11021 -0.07724 0.20025 35 1PY 0.00185 0.03999 -0.12431 -0.01257 -0.03576 36 1PZ 0.01034 -0.03103 -0.08888 -0.03647 0.08856 37 13 H 1S 0.15698 0.17645 0.08391 0.07626 -0.19596 38 14 H 1S 0.16219 0.12233 0.18649 0.08052 -0.14874 39 15 H 1S -0.12580 0.20262 0.08859 -0.02815 0.20767 40 16 H 1S -0.14103 0.15067 0.19036 -0.00359 0.15956 41 17 S 1S 0.03620 -0.02968 -0.05040 0.48303 0.18345 42 1PX -0.03573 0.03719 0.00153 -0.07598 -0.00605 43 1PY 0.00526 -0.05086 0.02054 0.04410 0.00630 44 1PZ 0.02397 -0.05017 0.04851 0.00857 -0.00186 45 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00030 -0.01231 0.00126 49 1D-2 -0.00058 0.00460 -0.00454 -0.00298 0.00176 50 18 O 1S -0.03829 0.04954 0.10100 -0.46681 -0.17066 51 1PX 0.03848 0.07466 -0.06046 0.15647 0.00898 52 1PY 0.04798 0.00617 -0.09039 0.24147 0.09272 53 1PZ -0.03250 -0.03575 0.01854 0.06522 0.03338 54 19 O 1S -0.07648 0.00485 0.03286 -0.46371 -0.18801 55 1PX -0.00413 0.01111 0.01146 -0.22391 -0.10927 56 1PY 0.00240 -0.01338 0.00991 -0.00811 -0.01135 57 1PZ 0.01258 -0.01124 0.02395 -0.05699 -0.02901 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01079 -0.17099 -0.06861 -0.00837 2 1PX -0.21683 0.13295 -0.10672 0.15195 0.15650 3 1PY 0.05263 0.25673 0.10011 -0.18471 0.02350 4 1PZ -0.29296 0.01499 -0.11512 -0.09941 0.09070 5 2 C 1S -0.02102 0.01775 0.19870 -0.00606 -0.02195 6 1PX -0.04027 0.23096 0.13731 0.13689 0.08558 7 1PY -0.28382 -0.08676 0.15140 0.12908 0.05508 8 1PZ -0.06881 0.11494 0.11191 -0.24830 -0.05042 9 3 C 1S -0.01956 0.09416 -0.12949 -0.10200 0.04283 10 1PX 0.13310 0.20463 0.04217 0.13321 -0.05163 11 1PY 0.20433 -0.23605 0.06867 0.13840 0.00178 12 1PZ 0.13772 -0.01691 0.23047 -0.21480 0.02393 13 4 C 1S -0.05229 -0.06446 0.17655 0.04276 -0.02841 14 1PX -0.12410 -0.04557 -0.05906 0.27182 0.00267 15 1PY 0.30011 -0.15708 -0.19107 -0.01459 -0.09622 16 1PZ -0.18101 -0.22288 -0.01384 0.05135 -0.02298 17 5 H 1S -0.25732 0.07052 -0.19354 -0.01341 0.12139 18 6 H 1S -0.25816 -0.00489 0.17982 0.10767 0.03746 19 7 H 1S -0.18362 0.15475 -0.20194 -0.06590 0.01293 20 8 H 1S -0.18851 0.03515 0.24722 0.05794 0.03004 21 9 C 1S -0.10337 -0.06975 0.18700 0.04989 -0.00993 22 1PX 0.12874 -0.01828 -0.19205 0.06249 0.10253 23 1PY 0.02653 0.31616 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43 1PY -0.02535 0.01395 -0.03434 0.16476 -0.18621 44 1PZ 0.08928 0.11881 -0.03167 0.37486 0.03892 45 1D 0 -0.00048 0.00587 0.00422 0.01049 0.00125 46 1D+1 -0.00697 -0.00233 0.00040 0.00455 -0.00195 47 1D-1 -0.01288 -0.01428 0.01517 -0.03002 0.01070 48 1D+2 0.00107 0.00135 -0.01899 0.02441 -0.05890 49 1D-2 0.00368 -0.00880 0.00336 0.00580 0.03259 50 18 O 1S -0.02231 0.02099 0.01660 0.08214 -0.25917 51 1PX -0.04841 -0.04879 0.10766 -0.35970 0.10629 52 1PY 0.00071 -0.11714 0.04659 -0.12875 0.44967 53 1PZ 0.12384 0.10711 -0.06725 0.28538 0.21328 54 19 O 1S 0.05703 -0.07673 0.07431 -0.02907 0.33216 55 1PX 0.03924 -0.09261 0.09428 -0.14352 0.45372 56 1PY -0.01045 -0.00732 -0.00002 0.10523 -0.06799 57 1PZ 0.05965 0.04841 0.02204 0.24999 0.28038 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52117 -0.51494 -0.49412 1 1 C 1S -0.01958 -0.02960 0.03580 0.06211 0.00077 2 1PX 0.05692 0.10395 -0.16383 0.04352 0.13694 3 1PY -0.02882 -0.10251 0.04079 -0.09811 0.33607 4 1PZ 0.18672 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0.12620 44 1PZ -0.22084 -0.02569 -0.15132 -0.07985 0.05236 45 1D 0 -0.00458 -0.00826 0.00580 -0.00755 0.00089 46 1D+1 0.00499 0.01031 0.00521 -0.00601 0.02152 47 1D-1 0.02486 0.00603 0.03027 0.00413 0.00905 48 1D+2 0.04148 0.01003 0.01760 0.00294 0.00732 49 1D-2 0.03842 0.02298 0.06945 0.02532 0.04159 50 18 O 1S 0.06377 0.05255 0.02821 -0.03307 0.05500 51 1PX -0.22423 -0.07812 -0.23853 -0.07227 -0.09811 52 1PY 0.13502 0.00695 0.23944 0.11085 0.02667 53 1PZ -0.27266 -0.00749 -0.20859 0.00311 -0.00488 54 19 O 1S 0.02643 -0.03044 0.11479 0.05543 -0.00248 55 1PX 0.01964 -0.06209 0.13242 0.08929 -0.07636 56 1PY 0.26598 0.11149 0.40087 0.11147 0.21153 57 1PZ -0.18415 -0.03845 -0.05314 -0.04801 0.08912 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 1 1 C 1S 0.00335 -0.02449 -0.01579 -0.00672 -0.00551 2 1PX -0.09084 -0.17835 -0.05447 -0.09651 0.15391 3 1PY -0.05886 0.15372 0.09929 -0.12714 0.08288 4 1PZ 0.11421 -0.17850 0.17039 -0.11649 -0.10206 5 2 C 1S 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11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628707 Mulliken charges: 1 1 C 0.003093 2 C -0.349650 3 C 0.122871 4 C -0.353714 5 H 0.146569 6 H 0.172581 7 H 0.145132 8 H 0.171416 9 C -0.008106 10 C 0.099421 11 C -0.400759 12 C -0.327567 13 H 0.160329 14 H 0.158194 15 H 0.161896 16 H 0.161329 17 S 1.189852 18 O -0.624179 19 O -0.628707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149663 2 C -0.178234 3 C 0.268003 4 C -0.181134 9 C -0.008106 10 C 0.099421 11 C -0.077534 12 C -0.009044 17 S 1.189852 18 O -0.624179 19 O -0.628707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4739 Y= 0.3382 Z= 0.0821 Tot= 2.4982 N-N= 3.477646421604D+02 E-N=-6.237566956337D+02 KE=-3.449016581561D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170724 -0.928047 2 O -1.109374 -1.039670 3 O -1.070076 -0.910529 4 O -1.018444 -1.022807 5 O -0.994997 -1.003381 6 O -0.902404 -0.909154 7 O -0.850871 -0.862416 8 O -0.774929 -0.775793 9 O -0.749829 -0.639450 10 O -0.719571 -0.713600 11 O -0.636362 -0.628321 12 O -0.612131 -0.580055 13 O -0.603503 -0.608338 14 O -0.586168 -0.493934 15 O -0.547633 -0.401897 16 O -0.543867 -0.468376 17 O -0.528229 -0.520684 18 O -0.521173 -0.435030 19 O -0.514942 -0.520577 20 O -0.494123 -0.478176 21 O -0.473588 -0.384945 22 O -0.457196 -0.441317 23 O -0.444291 -0.383723 24 O -0.437596 -0.394304 25 O -0.426625 -0.333365 26 O -0.405896 -0.387228 27 O -0.375556 -0.363639 28 O -0.350527 -0.278914 29 O -0.314144 -0.337413 30 V -0.032870 -0.297176 31 V -0.015011 -0.161508 32 V 0.014968 -0.156468 33 V 0.024357 -0.268619 34 V 0.047547 -0.207641 35 V 0.079106 -0.202480 36 V 0.097069 -0.079964 37 V 0.130775 -0.220405 38 V 0.134641 -0.223530 39 V 0.148240 -0.239206 40 V 0.163237 -0.183410 41 V 0.169326 -0.213331 42 V 0.184617 -0.243096 43 V 0.193200 -0.210259 44 V 0.202717 -0.185523 45 V 0.207493 -0.241317 46 V 0.209036 -0.240924 47 V 0.211125 -0.227800 48 V 0.215964 -0.239460 49 V 0.219392 -0.240649 50 V 0.221909 -0.234870 51 V 0.226223 -0.247092 52 V 0.233673 -0.249051 53 V 0.269971 -0.070482 54 V 0.280103 -0.125987 55 V 0.285790 -0.105898 56 V 0.291398 -0.109251 57 V 0.322463 -0.042695 Total kinetic energy from orbitals=-3.449016581561D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|YZ20215|27-Feb-20 18|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint int egral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.5884111766 ,-0.2900651968,1.7365475628|C,0.1906441266,0.873767571,1.0931967603|C, -0.6613920156,-1.5623528425,0.1285669852|C,0.1549794399,-1.5433871934, 1.251578189|H,1.3329690105,-0.2535690066,2.5344810825|H,0.5716368611,- 2.4593976099,1.6583981377|H,-0.8561404533,-2.4894965334,-0.4135910082| H,0.5944496911,1.8368142695,1.4115081767|C,-1.5673417571,-0.4126658713 ,-0.141910557|C,-1.0777444511,0.9088107935,0.3356189785|C,-1.727666433 2,2.0606018354,0.1112973667|C,-2.7431314401,-0.5994091815,-0.756652852 1|H,-3.4479188785,0.1969270135,-0.9517562054|H,-3.0861129229,-1.562883 7019,-1.1063384644|H,-2.6577994841,2.1268810997,-0.4321608223|H,-1.379 5958688,3.0183587098,0.4668349784|S,1.3671398965,0.3654308135,-0.82243 83868|O,0.6410114921,-0.8744726543,-1.1397664376|O,2.7311640102,0.5238 626859,-0.4245274842||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406| RMSD=2.527e-009|RMSF=7.108e-006|Dipole=-0.9752312,0.1157126,0.0399301| PG=C01 [X(C8H8O2S1)]||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 19:15:57 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\extension\TS\endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5884111766,-0.2900651968,1.7365475628 C,0,0.1906441266,0.873767571,1.0931967603 C,0,-0.6613920156,-1.5623528425,0.1285669852 C,0,0.1549794399,-1.5433871934,1.251578189 H,0,1.3329690105,-0.2535690066,2.5344810825 H,0,0.5716368611,-2.4593976099,1.6583981377 H,0,-0.8561404533,-2.4894965334,-0.4135910082 H,0,0.5944496911,1.8368142695,1.4115081767 C,0,-1.5673417571,-0.4126658713,-0.141910557 C,0,-1.0777444511,0.9088107935,0.3356189785 C,0,-1.7276664332,2.0606018354,0.1112973667 C,0,-2.7431314401,-0.5994091815,-0.7566528521 H,0,-3.4479188785,0.1969270135,-0.9517562054 H,0,-3.0861129229,-1.5628837019,-1.1063384644 H,0,-2.6577994841,2.1268810997,-0.4321608223 H,0,-1.3795958688,3.0183587098,0.4668349784 S,0,1.3671398965,0.3654308135,-0.8224383868 O,0,0.6410114921,-0.8744726543,-1.1397664376 O,0,2.7311640102,0.5238626859,-0.4245274842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.412 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.9437 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8066 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4021 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.336 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9019 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.2281 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.4882 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2128 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.6205 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 97.4097 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.2067 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 95.5113 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 90.9112 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0586 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1651 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1508 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.301 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.6514 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 124.0396 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2055 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 121.4622 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.3317 calculate D2E/DX2 analytically ! ! A22 A(10,11,15) 123.6752 calculate D2E/DX2 analytically ! ! A23 A(10,11,16) 123.4097 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 112.9113 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 123.5167 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 123.4459 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6229 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.2174 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.5991 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 26.8804 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.3912 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -160.9117 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2458 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.2849 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0455 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.0064 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -23.6655 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 156.0512 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 177.1067 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) -3.1766 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0429 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.9036 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -29.3301 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 159.7234 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 65.9709 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -104.9756 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 30.6147 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -148.396 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -165.1136 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 15.8756 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -68.442 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,12) 112.5473 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -51.4811 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) -173.9985 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 68.5551 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -4.1593 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) 176.13 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) 174.8137 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) -4.897 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,13) 178.2688 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,14) -1.5537 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -0.6519 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) 179.5255 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,15) -179.6624 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,16) -0.424 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,15) 0.0308 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,16) 179.2691 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) 106.3721 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 0.588411 -0.290065 1.736548 2 6 0 0.190644 0.873768 1.093197 3 6 0 -0.661392 -1.562353 0.128567 4 6 0 0.154979 -1.543387 1.251578 5 1 0 1.332969 -0.253569 2.534481 6 1 0 0.571637 -2.459398 1.658398 7 1 0 -0.856140 -2.489497 -0.413591 8 1 0 0.594450 1.836814 1.411508 9 6 0 -1.567342 -0.412666 -0.141911 10 6 0 -1.077744 0.908811 0.335619 11 6 0 -1.727666 2.060602 0.111297 12 6 0 -2.743131 -0.599409 -0.756653 13 1 0 -3.447919 0.196927 -0.951756 14 1 0 -3.086113 -1.562884 -1.106338 15 1 0 -2.657799 2.126881 -0.432161 16 1 0 -1.379596 3.018359 0.466835 17 16 0 1.367140 0.365431 -0.822438 18 8 0 0.641011 -0.874473 -1.139766 19 8 0 2.731164 0.523863 -0.424527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388029 0.000000 3 C 2.401317 2.755206 0.000000 4 C 1.412046 2.422601 1.388516 0.000000 5 H 1.091969 2.157103 3.388040 2.167286 0.000000 6 H 2.170804 3.402146 2.159961 1.085440 2.492554 7 H 3.398135 3.831150 1.091539 2.165704 4.299151 8 H 2.151582 1.091714 3.844140 3.412400 2.485192 9 C 2.861976 2.504180 1.488517 2.487314 3.949707 10 C 2.485152 1.477823 2.514532 2.893417 3.463764 11 C 3.678490 2.460207 3.776644 4.222953 4.538138 12 C 4.172639 3.768187 2.458559 3.650087 5.250311 13 H 4.874023 4.228367 3.467982 4.567740 5.934112 14 H 4.817073 4.638142 2.721078 4.008096 5.873513 15 H 4.591602 3.465637 4.232081 4.921135 5.513052 16 H 4.053503 2.730797 4.648996 4.876502 4.726381 17 S 2.753998 2.304822 2.955622 3.068300 3.413684 18 O 2.935555 2.871463 1.943734 2.530257 3.790042 19 O 3.150256 2.979960 4.020901 3.703995 3.363790 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303360 4.914485 0.000000 9 C 3.464888 2.211977 3.485199 0.000000 10 C 3.976812 3.486964 2.194302 1.487965 0.000000 11 C 5.301954 4.662452 2.670740 2.491359 1.341395 12 C 4.503301 2.692741 4.666428 1.339874 2.498259 13 H 5.479580 3.771446 4.961350 2.136358 2.789595 14 H 4.671899 2.512228 5.607498 2.135366 3.496006 15 H 5.986121 4.955528 3.749717 2.778964 2.137699 16 H 5.935735 5.602287 2.487028 3.489663 2.135070 17 S 3.842789 3.641530 2.784338 3.111227 2.759315 18 O 3.216601 2.318857 3.723204 2.466943 2.882878 19 O 4.231073 4.684998 3.108121 4.408414 3.903049 11 12 13 14 15 11 C 0.000000 12 C 2.976603 0.000000 13 H 2.750025 1.081176 0.000000 14 H 4.056804 1.080833 1.803256 0.000000 15 H 1.079299 2.746859 2.149184 3.775226 0.000000 16 H 1.079286 4.055169 3.775028 5.135646 1.799092 17 S 3.650109 4.222508 4.819741 4.861117 4.410800 18 O 3.973721 3.416849 4.231146 3.790314 4.515638 19 O 4.746561 5.598210 6.210147 6.217724 5.622335 16 17 18 19 16 H 0.000000 17 S 4.030485 0.000000 18 O 4.670991 1.471503 0.000000 19 O 4.890336 1.429684 2.614507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571931 -0.375730 1.729676 2 6 0 0.205267 0.821854 1.131365 3 6 0 -0.679890 -1.554090 0.053150 4 6 0 0.121304 -1.598667 1.186322 5 1 0 1.306099 -0.387641 2.537915 6 1 0 0.514811 -2.539069 1.559118 7 1 0 -0.884892 -2.453477 -0.530403 8 1 0 0.623006 1.762460 1.495499 9 6 0 -1.559952 -0.376413 -0.179769 10 6 0 -1.051773 0.913816 0.359771 11 6 0 -1.676467 2.086611 0.176332 12 6 0 -2.730600 -0.513856 -0.816915 13 1 0 -3.417330 0.303714 -0.986987 14 1 0 -3.087113 -1.454758 -1.211632 15 1 0 -2.597667 2.194074 -0.375690 16 1 0 -1.315055 3.021454 0.576717 17 16 0 1.397857 0.371937 -0.788924 18 8 0 0.652584 -0.838931 -1.167982 19 8 0 2.759104 0.486567 -0.367187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587721 0.9422743 0.8590326 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080793000648 -0.710025918115 3.268613316075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.387897612730 1.553079664241 2.137970113472 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 -1.284806049165 -2.936803765193 0.100439775240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.229231453165 -3.021042889017 2.241823045771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.468169664868 -0.732534559443 4.795965164054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.972851149731 -4.798145693166 2.946305830232 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 H7 Shell 7 S 6 bf 19 - 19 -1.672203976036 -4.636398745409 -1.002316931621 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 20 - 20 1.177311459695 3.330567435743 2.826084251106 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 C9 Shell 9 SP 6 bf 21 - 24 -2.947882681296 -0.711317596412 -0.339714425597 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 C10 Shell 10 SP 6 bf 25 - 28 -1.987562178722 1.726861454904 0.679868755634 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 29 - 32 -3.168063195592 3.943123322615 0.333219906111 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 C12 Shell 12 SP 6 bf 33 - 36 -5.160086695618 -0.971046459884 -1.543746507359 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 H13 Shell 13 S 6 bf 37 - 37 -6.457817007875 0.573936814347 -1.865134699489 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 -5.833798232347 -2.749094160805 -2.289652155015 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 H15 Shell 15 S 6 bf 39 - 39 -4.908879661388 4.146199395065 -0.709951227562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.485094427171 5.709721450303 1.089836984851 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 S17 Shell 17 SPD 6 bf 41 - 49 2.641567387155 0.702859780199 -1.490849653586 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 O18 Shell 18 SP 6 bf 50 - 53 1.233205472552 -1.585350449080 -2.207166200374 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 O19 Shell 19 SP 6 bf 54 - 57 5.213951432340 0.919478536749 -0.693882129033 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7646421604 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: "H:\2017-2018 labs\computational\extension\TS\endo TS.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=1902639. 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) = 0.644062893201E-02 A.U. after 2 cycles NFock= 1 Conv=0.27D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37556 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10937 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.13053 -0.26550 -0.16740 0.38708 -0.13404 2 1PX -0.01135 0.06622 0.03451 -0.02427 0.00239 3 1PY 0.01380 0.00095 -0.01110 -0.04454 -0.13035 4 1PZ -0.05636 0.08340 0.03584 -0.05444 0.00744 5 2 C 1S 0.14410 -0.26343 -0.17420 0.14105 -0.34807 6 1PX 0.01457 0.06250 0.03113 0.09305 0.05650 7 1PY -0.04764 0.08562 0.03546 -0.13502 -0.03350 8 1PZ -0.03497 0.02211 -0.00341 0.08530 0.01379 9 3 C 1S 0.08928 -0.31022 -0.14150 0.10931 0.37110 10 1PX 0.02673 -0.01370 0.03191 0.12448 -0.05111 11 1PY 0.03929 -0.09046 -0.02803 -0.04170 0.01023 12 1PZ 0.01722 -0.04569 -0.04840 0.11699 -0.00385 13 4 C 1S 0.10126 -0.27317 -0.14395 0.35312 0.16293 14 1PX 0.00171 0.03620 0.02179 0.02677 -0.07560 15 1PY 0.04800 -0.09256 -0.04752 0.08847 -0.04915 16 1PZ -0.02356 0.05761 0.00837 0.00737 -0.09754 17 5 H 1S 0.03845 -0.07348 -0.05423 0.14773 -0.05681 18 6 H 1S 0.02616 -0.07596 -0.04268 0.13014 0.06586 19 7 H 1S 0.02158 -0.09746 -0.04471 0.02225 0.17207 20 8 H 1S 0.04681 -0.07390 -0.06398 0.03668 -0.16196 21 9 C 1S 0.07721 -0.33123 -0.20269 -0.31861 0.28879 22 1PX 0.03660 -0.05967 0.00522 0.13755 -0.07030 23 1PY 0.00483 -0.00398 -0.01204 -0.08999 -0.19272 24 1PZ 0.01455 -0.03320 -0.02213 0.06776 -0.07198 25 10 C 1S 0.09595 -0.31218 -0.20567 -0.29255 -0.33515 26 1PX 0.03573 -0.02283 0.00694 0.14013 -0.05901 27 1PY -0.02634 0.06634 0.01796 -0.06306 -0.17928 28 1PZ 0.00354 -0.00079 -0.00964 0.08623 -0.06568 29 11 C 1S 0.02726 -0.13589 -0.11834 -0.31355 -0.33670 30 1PX 0.01406 -0.03616 -0.02340 -0.02109 -0.08535 31 1PY -0.01846 0.07561 0.05402 0.10385 0.07289 32 1PZ 0.00298 -0.00848 -0.00911 0.00723 -0.03916 33 12 C 1S 0.01833 -0.14986 -0.12288 -0.34721 0.30608 34 1PX 0.01551 -0.07822 -0.04866 -0.08864 0.09070 35 1PY 0.00215 -0.00971 -0.00983 -0.04354 -0.04506 36 1PZ 0.00752 -0.04286 -0.03232 -0.05188 0.03916 37 13 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08967 38 14 H 1S 0.00531 -0.04993 -0.04144 -0.11962 0.14041 39 15 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10424 40 16 H 1S 0.00969 -0.04319 -0.04043 -0.10476 -0.14793 41 17 S 1S 0.60942 0.10627 0.10004 -0.04459 -0.02019 42 1PX 0.12719 0.26904 -0.26939 -0.00178 0.05265 43 1PY -0.16392 0.07767 -0.24174 0.01688 -0.02016 44 1PZ 0.06216 0.02611 -0.14674 0.04500 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01207 0.00825 -0.00666 46 1D+1 0.04291 0.02579 -0.00205 -0.00744 0.00662 47 1D-1 0.02213 -0.00051 0.02331 -0.00652 -0.00421 48 1D+2 0.03777 0.04198 -0.05629 -0.00151 0.00713 49 1D-2 0.05144 -0.00474 0.04211 -0.00734 0.00321 50 18 O 1S 0.38056 -0.21618 0.61735 -0.07587 0.03552 51 1PX 0.12125 0.03944 0.10592 -0.01916 -0.03750 52 1PY 0.16584 -0.03556 0.17027 -0.03689 -0.03339 53 1PZ 0.08650 -0.05814 0.03297 0.02404 0.02381 54 19 O 1S 0.46267 0.40687 -0.38590 -0.02773 0.07634 55 1PX -0.25081 -0.14058 0.09905 0.01003 -0.00911 56 1PY -0.04856 -0.00714 -0.02093 0.00250 -0.00685 57 1PZ -0.07102 -0.05438 0.01864 0.01520 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71957 1 1 C 1S 0.29099 0.27484 -0.05396 -0.15731 0.20192 2 1PX 0.03892 0.05559 0.02955 -0.02269 0.10867 3 1PY 0.18129 -0.22786 0.22438 -0.04592 0.08963 4 1PZ 0.02150 0.06792 -0.00058 -0.07957 0.08434 5 2 C 1S 0.27441 -0.24970 0.27637 0.03116 -0.13713 6 1PX 0.11087 0.08292 0.11755 0.00702 0.19288 7 1PY -0.09736 -0.06291 0.14265 0.07560 -0.14520 8 1PZ 0.10492 0.08884 0.10139 -0.12682 0.12189 9 3 C 1S -0.33716 -0.19086 0.25700 0.01053 0.12448 10 1PX -0.09978 0.10034 -0.00881 0.02737 -0.19027 11 1PY 0.07612 -0.08588 -0.18250 -0.07812 0.11421 12 1PZ -0.08857 0.09586 -0.09862 0.12716 -0.14079 13 4 C 1S -0.25404 0.31611 -0.10316 0.12726 -0.23283 14 1PX 0.10201 0.13685 -0.08783 -0.03480 -0.00717 15 1PY 0.12112 0.02043 -0.09790 -0.09385 0.15079 16 1PZ 0.15132 0.15804 -0.14987 -0.04457 0.01535 17 5 H 1S 0.15101 0.17473 -0.01381 -0.11610 0.17398 18 6 H 1S -0.12288 0.19087 -0.04569 0.08862 -0.18384 19 7 H 1S -0.14886 -0.08234 0.24118 -0.00364 0.06486 20 8 H 1S 0.11843 -0.10620 0.24488 0.03022 -0.06849 21 9 C 1S 0.11433 -0.15249 -0.23522 -0.09447 0.19070 22 1PX -0.19102 -0.21736 -0.07345 -0.05181 0.08648 23 1PY 0.01450 0.05185 -0.27498 -0.00472 -0.16361 24 1PZ -0.09958 -0.09093 -0.11063 -0.01141 -0.00698 25 10 C 1S -0.13670 -0.13255 -0.22261 -0.01153 -0.20529 26 1PX 0.08552 -0.19025 0.12506 0.08290 -0.15206 27 1PY -0.14359 0.18822 0.25554 0.04214 -0.01517 28 1PZ 0.03761 -0.06494 0.12047 0.01191 -0.10740 29 11 C 1S -0.31830 0.32231 0.18889 -0.03284 0.23913 30 1PX -0.02456 -0.07423 0.01266 0.03136 -0.14369 31 1PY 0.02427 0.04528 0.17896 0.01050 0.16594 32 1PZ -0.00798 -0.03195 0.03873 0.00526 -0.06504 33 12 C 1S 0.36801 0.26029 0.17630 0.10776 -0.22133 34 1PX 0.01917 -0.08247 -0.11021 -0.07724 0.20025 35 1PY 0.00185 0.03999 -0.12431 -0.01257 -0.03576 36 1PZ 0.01034 -0.03103 -0.08888 -0.03647 0.08856 37 13 H 1S 0.15698 0.17645 0.08391 0.07626 -0.19596 38 14 H 1S 0.16219 0.12233 0.18649 0.08052 -0.14874 39 15 H 1S -0.12580 0.20262 0.08859 -0.02815 0.20767 40 16 H 1S -0.14103 0.15067 0.19036 -0.00359 0.15956 41 17 S 1S 0.03620 -0.02968 -0.05040 0.48303 0.18345 42 1PX -0.03573 0.03719 0.00153 -0.07598 -0.00605 43 1PY 0.00526 -0.05086 0.02054 0.04410 0.00630 44 1PZ 0.02397 -0.05017 0.04851 0.00857 -0.00186 45 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00030 -0.01231 0.00126 49 1D-2 -0.00058 0.00460 -0.00454 -0.00298 0.00176 50 18 O 1S -0.03829 0.04954 0.10100 -0.46681 -0.17066 51 1PX 0.03848 0.07466 -0.06046 0.15647 0.00898 52 1PY 0.04798 0.00617 -0.09039 0.24147 0.09272 53 1PZ -0.03250 -0.03575 0.01854 0.06522 0.03338 54 19 O 1S -0.07648 0.00485 0.03286 -0.46371 -0.18801 55 1PX -0.00413 0.01111 0.01146 -0.22391 -0.10927 56 1PY 0.00240 -0.01338 0.00991 -0.00811 -0.01135 57 1PZ 0.01258 -0.01124 0.02395 -0.05699 -0.02901 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01079 -0.17099 -0.06861 -0.00837 2 1PX -0.21683 0.13295 -0.10672 0.15195 0.15650 3 1PY 0.05263 0.25673 0.10011 -0.18471 0.02350 4 1PZ -0.29296 0.01499 -0.11512 -0.09941 0.09070 5 2 C 1S -0.02102 0.01775 0.19870 -0.00606 -0.02195 6 1PX -0.04027 0.23096 0.13731 0.13689 0.08558 7 1PY -0.28382 -0.08676 0.15140 0.12908 0.05508 8 1PZ -0.06881 0.11494 0.11191 -0.24830 -0.05042 9 3 C 1S -0.01956 0.09416 -0.12949 -0.10200 0.04283 10 1PX 0.13310 0.20463 0.04217 0.13321 -0.05163 11 1PY 0.20433 -0.23605 0.06867 0.13840 0.00178 12 1PZ 0.13772 -0.01691 0.23047 -0.21480 0.02393 13 4 C 1S -0.05229 -0.06446 0.17655 0.04276 -0.02841 14 1PX -0.12410 -0.04557 -0.05906 0.27182 0.00267 15 1PY 0.30011 -0.15708 -0.19107 -0.01459 -0.09622 16 1PZ -0.18101 -0.22288 -0.01384 0.05135 -0.02298 17 5 H 1S -0.25732 0.07052 -0.19354 -0.01341 0.12139 18 6 H 1S -0.25816 -0.00489 0.17982 0.10767 0.03746 19 7 H 1S -0.18362 0.15475 -0.20194 -0.06590 0.01293 20 8 H 1S -0.18851 0.03515 0.24722 0.05794 0.03004 21 9 C 1S -0.10337 -0.06975 0.18700 0.04989 -0.00993 22 1PX 0.12874 -0.01828 -0.19205 0.06249 0.10253 23 1PY 0.02653 0.31616 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43 1PY -0.02535 0.01395 -0.03434 0.16476 -0.18621 44 1PZ 0.08928 0.11881 -0.03167 0.37486 0.03892 45 1D 0 -0.00048 0.00587 0.00422 0.01049 0.00125 46 1D+1 -0.00697 -0.00233 0.00040 0.00455 -0.00195 47 1D-1 -0.01288 -0.01428 0.01517 -0.03002 0.01070 48 1D+2 0.00107 0.00135 -0.01899 0.02441 -0.05890 49 1D-2 0.00368 -0.00880 0.00336 0.00580 0.03259 50 18 O 1S -0.02231 0.02099 0.01660 0.08214 -0.25917 51 1PX -0.04841 -0.04879 0.10766 -0.35970 0.10629 52 1PY 0.00071 -0.11714 0.04659 -0.12875 0.44967 53 1PZ 0.12384 0.10711 -0.06725 0.28538 0.21328 54 19 O 1S 0.05703 -0.07673 0.07431 -0.02907 0.33216 55 1PX 0.03924 -0.09261 0.09428 -0.14352 0.45372 56 1PY -0.01045 -0.00732 -0.00002 0.10523 -0.06799 57 1PZ 0.05965 0.04841 0.02204 0.24999 0.28038 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52117 -0.51494 -0.49412 1 1 C 1S -0.01958 -0.02960 0.03580 0.06211 0.00077 2 1PX 0.05692 0.10395 -0.16383 0.04352 0.13694 3 1PY -0.02882 -0.10251 0.04079 -0.09811 0.33607 4 1PZ 0.18672 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0.12620 44 1PZ -0.22084 -0.02569 -0.15132 -0.07985 0.05236 45 1D 0 -0.00458 -0.00826 0.00580 -0.00755 0.00089 46 1D+1 0.00499 0.01031 0.00521 -0.00601 0.02152 47 1D-1 0.02486 0.00603 0.03027 0.00413 0.00905 48 1D+2 0.04148 0.01003 0.01760 0.00294 0.00732 49 1D-2 0.03842 0.02298 0.06945 0.02532 0.04159 50 18 O 1S 0.06377 0.05255 0.02821 -0.03307 0.05500 51 1PX -0.22423 -0.07812 -0.23853 -0.07227 -0.09811 52 1PY 0.13502 0.00695 0.23944 0.11085 0.02667 53 1PZ -0.27266 -0.00749 -0.20859 0.00311 -0.00488 54 19 O 1S 0.02643 -0.03044 0.11479 0.05543 -0.00248 55 1PX 0.01964 -0.06209 0.13242 0.08929 -0.07636 56 1PY 0.26598 0.11149 0.40087 0.11147 0.21153 57 1PZ -0.18415 -0.03845 -0.05314 -0.04801 0.08912 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 1 1 C 1S 0.00335 -0.02449 -0.01579 -0.00672 -0.00551 2 1PX -0.09084 -0.17835 -0.05447 -0.09651 0.15391 3 1PY -0.05886 0.15372 0.09929 -0.12714 0.08288 4 1PZ 0.11421 -0.17850 0.17039 -0.11649 -0.10206 5 2 C 1S 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11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628707 Mulliken charges: 1 1 C 0.003093 2 C -0.349650 3 C 0.122871 4 C -0.353714 5 H 0.146569 6 H 0.172581 7 H 0.145132 8 H 0.171416 9 C -0.008106 10 C 0.099421 11 C -0.400759 12 C -0.327567 13 H 0.160329 14 H 0.158194 15 H 0.161896 16 H 0.161329 17 S 1.189852 18 O -0.624179 19 O -0.628707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149663 2 C -0.178234 3 C 0.268003 4 C -0.181134 9 C -0.008106 10 C 0.099421 11 C -0.077534 12 C -0.009044 17 S 1.189852 18 O -0.624179 19 O -0.628707 APT charges: 1 1 C 0.309440 2 C -0.612326 3 C 0.339052 4 C -0.744473 5 H 0.163264 6 H 0.217049 7 H 0.145202 8 H 0.185966 9 C -0.023579 10 C 0.219142 11 C -0.519267 12 C -0.397892 13 H 0.166711 14 H 0.215834 15 H 0.170377 16 H 0.218239 17 S 1.275786 18 O -0.566455 19 O -0.762097 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472704 2 C -0.426360 3 C 0.484254 4 C -0.527425 9 C -0.023579 10 C 0.219142 11 C -0.130651 12 C -0.015347 17 S 1.275786 18 O -0.566455 19 O -0.762097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4739 Y= 0.3382 Z= 0.0821 Tot= 2.4982 N-N= 3.477646421604D+02 E-N=-6.237566956382D+02 KE=-3.449016581569D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170724 -0.928047 2 O -1.109374 -1.039670 3 O -1.070076 -0.910529 4 O -1.018444 -1.022807 5 O -0.994997 -1.003381 6 O -0.902404 -0.909154 7 O -0.850871 -0.862416 8 O -0.774929 -0.775793 9 O -0.749829 -0.639450 10 O -0.719571 -0.713600 11 O -0.636362 -0.628321 12 O -0.612131 -0.580055 13 O -0.603503 -0.608338 14 O -0.586168 -0.493934 15 O -0.547633 -0.401897 16 O -0.543867 -0.468376 17 O -0.528229 -0.520684 18 O -0.521173 -0.435030 19 O -0.514942 -0.520577 20 O -0.494123 -0.478176 21 O -0.473588 -0.384945 22 O -0.457196 -0.441317 23 O -0.444291 -0.383723 24 O -0.437596 -0.394304 25 O -0.426625 -0.333365 26 O -0.405896 -0.387228 27 O -0.375556 -0.363639 28 O -0.350527 -0.278914 29 O -0.314144 -0.337413 30 V -0.032870 -0.297176 31 V -0.015011 -0.161508 32 V 0.014968 -0.156468 33 V 0.024357 -0.268619 34 V 0.047547 -0.207641 35 V 0.079106 -0.202480 36 V 0.097069 -0.079964 37 V 0.130775 -0.220405 38 V 0.134641 -0.223530 39 V 0.148240 -0.239206 40 V 0.163237 -0.183410 41 V 0.169326 -0.213331 42 V 0.184617 -0.243096 43 V 0.193200 -0.210259 44 V 0.202717 -0.185523 45 V 0.207493 -0.241317 46 V 0.209036 -0.240924 47 V 0.211125 -0.227800 48 V 0.215964 -0.239460 49 V 0.219392 -0.240649 50 V 0.221909 -0.234870 51 V 0.226223 -0.247092 52 V 0.233673 -0.249051 53 V 0.269971 -0.070482 54 V 0.280103 -0.125987 55 V 0.285790 -0.105898 56 V 0.291398 -0.109251 57 V 0.322463 -0.042695 Total kinetic energy from orbitals=-3.449016581569D+01 Exact polarizability: 120.734 11.416 119.329 18.428 3.489 76.854 Approx polarizability: 95.244 15.582 98.102 20.913 3.373 65.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5542 -2.0790 -1.7262 -0.9442 0.1405 0.2665 Low frequencies --- 0.3906 57.3777 91.8962 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2523915 41.3803491 34.4076338 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5542 57.3777 91.8962 Red. masses -- 9.1973 3.7855 7.4140 Frc consts -- 1.1147 0.0073 0.0369 IR Inten -- 35.5261 0.1061 6.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 3 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 5 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 6 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 9 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 10 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 11 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 12 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 13 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 15 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 16 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.8091 175.8576 223.0254 Red. masses -- 6.3127 10.7364 5.6730 Frc consts -- 0.0791 0.1956 0.1663 IR Inten -- 4.2271 6.3313 16.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 4 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 6 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 10 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 13 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 14 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 15 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 16 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7752 307.3176 329.3030 Red. masses -- 4.4665 12.7441 2.6941 Frc consts -- 0.1803 0.7091 0.1721 IR Inten -- 0.1922 57.4598 7.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 5 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 6 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 10 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 12 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 13 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1995 402.0491 429.1295 Red. masses -- 11.7605 2.5724 3.0360 Frc consts -- 0.8019 0.2450 0.3294 IR Inten -- 82.0441 0.1844 7.8715 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 3 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 9 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 10 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 11 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 12 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 13 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 14 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 15 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 16 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 17 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9023 492.4267 550.1968 Red. masses -- 2.7990 3.6325 3.5555 Frc consts -- 0.3413 0.5190 0.6341 IR Inten -- 7.3034 3.6427 2.4841 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 10 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 12 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 13 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2456 604.6184 721.5824 Red. masses -- 1.1493 1.4050 3.4748 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5123 4.0100 4.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 9 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 10 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 11 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 12 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 13 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 14 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 15 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 16 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7314 824.2763 840.9490 Red. masses -- 1.3369 5.2229 3.0400 Frc consts -- 0.4838 2.0908 1.2667 IR Inten -- 115.6803 0.1233 1.2012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.08 0.14 -0.16 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 10 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 13 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 14 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5230 920.2233 945.9457 Red. masses -- 2.6208 1.4088 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6559 4.4362 7.6746 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 5 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 8 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 -0.16 -0.01 0.05 9 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 10 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 11 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 12 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 13 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 14 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 16 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0939 981.7937 988.0780 Red. masses -- 1.5577 1.6256 1.5648 Frc consts -- 0.8285 0.9232 0.9001 IR Inten -- 3.4842 13.4366 44.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 13 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0060 1039.1637 1137.3337 Red. masses -- 1.3821 1.3604 1.5412 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1785 115.8988 13.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.08 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 6 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 10 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 11 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 12 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 13 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 14 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 16 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7251 1160.5538 1182.5774 Red. masses -- 1.4847 11.1838 1.0783 Frc consts -- 1.1503 8.8750 0.8885 IR Inten -- 40.9176 200.9509 2.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 6 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 10 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 13 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5313 1305.5682 1328.9167 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3016 15.3365 17.5600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 2 6 0.02 0.02 0.01 0.07 -0.01 0.05 0.02 0.04 0.00 3 6 0.01 0.03 0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 4 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 5 1 0.01 0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 6 1 -0.02 0.01 -0.02 0.21 0.21 0.32 0.03 -0.01 0.03 7 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 9 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 10 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 11 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 0.03 0.00 12 6 0.00 0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 13 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 0.33 0.35 0.25 14 1 0.14 -0.05 0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 15 1 0.00 -0.10 -0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 16 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2732 1371.2825 1435.2918 Red. masses -- 1.3861 2.4116 4.2116 Frc consts -- 1.4758 2.6718 5.1119 IR Inten -- 5.1488 31.9574 6.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 6 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 10 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 13 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 14 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 15 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0385 1604.9090 1763.8496 Red. masses -- 10.2203 8.7245 9.9428 Frc consts -- 13.5493 13.2402 18.2256 IR Inten -- 258.6589 48.8270 7.7008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 10 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 11 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 12 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 13 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.08 -0.10 0.02 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 15 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 16 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1914 2723.4125 2729.5724 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0489 37.1439 41.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 6 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.12 -0.22 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 12 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 13 1 -0.16 0.21 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 16 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1596 2739.2792 2750.0866 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5822 34.8377 135.0731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2527 2780.2931 2790.1336 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5284 217.5027 151.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.13 0.00 -0.15 0.01 0.00 0.01 -0.03 0.00 -0.03 6 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 -0.02 0.06 -0.02 7 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 0.01 0.03 0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.05 -0.01 12 6 0.01 0.00 0.00 0.05 0.01 0.03 -0.02 0.00 -0.01 13 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 0.17 -0.20 0.04 14 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 0.10 0.25 0.11 15 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 0.53 -0.06 0.32 16 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 -0.22 -0.58 -0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.796691915.303392100.89944 X 0.99861 -0.02361 0.04720 Y 0.02259 0.99950 0.02197 Z -0.04769 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55877 0.94227 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.7 (Joules/Mol) 82.43301 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.55 132.22 209.79 253.02 320.88 (Kelvin) 376.64 442.16 473.79 489.47 578.46 617.42 654.50 708.49 791.61 862.18 869.91 1038.19 1127.61 1185.95 1209.94 1242.42 1323.99 1361.00 1366.97 1412.58 1421.62 1476.19 1495.12 1636.37 1649.88 1669.78 1701.46 1790.60 1878.42 1912.01 1934.11 1972.97 2065.06 2158.22 2309.10 2537.78 2544.03 3918.38 3927.24 3936.72 3941.21 3956.76 3984.33 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103120D-43 -43.986658 -101.283023 Total V=0 0.273580D+17 16.437084 37.847785 Vib (Bot) 0.155899D-57 -57.807156 -133.105896 Vib (Bot) 1 0.360008D+01 0.556313 1.280957 Vib (Bot) 2 0.223662D+01 0.349592 0.804964 Vib (Bot) 3 0.139231D+01 0.143735 0.330962 Vib (Bot) 4 0.114374D+01 0.058326 0.134301 Vib (Bot) 5 0.885780D+00 -0.052674 -0.121287 Vib (Bot) 6 0.741330D+00 -0.129989 -0.299310 Vib (Bot) 7 0.616256D+00 -0.210239 -0.484093 Vib (Bot) 8 0.567642D+00 -0.245925 -0.566264 Vib (Bot) 9 0.545743D+00 -0.263011 -0.605606 Vib (Bot) 10 0.442654D+00 -0.353936 -0.814967 Vib (Bot) 11 0.406304D+00 -0.391149 -0.900654 Vib (Bot) 12 0.375472D+00 -0.425422 -0.979571 Vib (Bot) 13 0.335998D+00 -0.473663 -1.090649 Vib (Bot) 14 0.285176D+00 -0.544887 -1.254649 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388806 Vib (Bot) 16 0.245791D+00 -0.609433 -1.403272 Vib (V=0) 0.413605D+03 2.616586 6.024912 Vib (V=0) 1 0.413464D+01 0.616438 1.419400 Vib (V=0) 2 0.279182D+01 0.445888 1.026695 Vib (V=0) 3 0.197936D+01 0.296526 0.682776 Vib (V=0) 4 0.174825D+01 0.242604 0.558617 Vib (V=0) 5 0.151716D+01 0.181030 0.416837 Vib (V=0) 6 0.139419D+01 0.144321 0.332311 Vib (V=0) 7 0.129358D+01 0.111794 0.257415 Vib (V=0) 8 0.125645D+01 0.099145 0.228291 Vib (V=0) 9 0.124016D+01 0.093477 0.215240 Vib (V=0) 10 0.116779D+01 0.067365 0.155112 Vib (V=0) 11 0.114427D+01 0.058528 0.134766 Vib (V=0) 12 0.112528D+01 0.051262 0.118035 Vib (V=0) 13 0.110241D+01 0.042342 0.097496 Vib (V=0) 14 0.107561D+01 0.031654 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024136 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772652D+06 5.887984 13.557584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004121 0.000002895 0.000024966 2 6 0.000012327 0.000013111 -0.000002940 3 6 0.000000760 -0.000004939 -0.000020609 4 6 -0.000001115 -0.000014173 0.000009330 5 1 -0.000001910 0.000001115 0.000001893 6 1 0.000004327 -0.000000605 -0.000001982 7 1 0.000001792 -0.000002598 0.000000085 8 1 -0.000002338 0.000003103 0.000004810 9 6 -0.000008431 0.000002969 0.000008083 10 6 -0.000010360 0.000001565 -0.000007918 11 6 0.000001838 -0.000000871 0.000001151 12 6 0.000001309 0.000000988 -0.000000656 13 1 0.000000286 -0.000000415 -0.000000541 14 1 0.000000104 0.000000236 0.000000546 15 1 -0.000000424 -0.000000161 -0.000000289 16 1 -0.000000062 0.000000308 0.000000257 17 16 0.000008383 0.000000509 -0.000022362 18 8 -0.000010600 -0.000001606 -0.000001704 19 8 -0.000000007 -0.000001432 0.000007882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024966 RMS 0.000007108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034906 RMS 0.000007806 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 --- -0.06420 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06073 0.07777 0.07988 0.08516 0.08589 Eigenvalues --- 0.09252 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16120 Eigenvalues --- 0.18473 0.22908 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27185 0.27652 0.27936 0.28115 Eigenvalues --- 0.28718 0.36842 0.37732 0.39067 0.45016 Eigenvalues --- 0.49935 0.53989 0.61825 0.75672 0.76880 Eigenvalues --- 0.83798 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 D4 1 -0.77740 0.21981 0.18900 -0.18257 0.16067 R2 R1 D15 R6 D19 1 -0.15873 0.15191 -0.14974 0.14618 0.14248 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033818 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00001 0.00000 0.00000 0.00000 2.62300 R2 2.66838 0.00002 0.00000 0.00005 0.00005 2.66843 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79268 0.00001 0.00000 0.00002 0.00002 2.79270 R6 2.62391 0.00002 0.00000 0.00002 0.00002 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81289 0.00001 0.00000 0.00002 0.00002 2.81291 R9 3.67313 0.00001 0.00000 -0.00007 -0.00007 3.67305 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R12 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78074 0.00000 0.00000 -0.00001 -0.00001 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09268 0.00000 0.00000 0.00000 0.00000 2.09269 A5 2.09838 -0.00001 0.00000 0.00000 0.00000 2.09838 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.11556 0.00000 0.00000 0.00000 0.00000 2.11557 A8 2.08777 -0.00001 0.00000 -0.00007 -0.00007 2.08770 A9 1.70012 0.00002 0.00000 0.00013 0.00013 1.70025 A10 2.04564 0.00001 0.00000 0.00005 0.00005 2.04569 A11 1.66699 -0.00002 0.00000 -0.00008 -0.00008 1.66690 A12 1.58670 0.00000 0.00000 0.00002 0.00002 1.58672 A13 2.06051 0.00001 0.00000 0.00001 0.00001 2.06052 A14 2.09728 0.00000 0.00000 -0.00003 -0.00003 2.09725 A15 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A16 2.01238 0.00000 0.00000 -0.00001 -0.00001 2.01237 A17 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A19 2.01071 0.00001 0.00000 0.00001 0.00001 2.01072 A20 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24489 0.00000 0.00000 -0.00003 -0.00003 2.24486 A29 2.08074 0.00003 0.00000 0.00003 0.00003 2.08077 D1 -3.04733 0.00000 0.00000 0.00007 0.00007 -3.04726 D2 0.46915 0.00000 0.00000 0.00008 0.00008 0.46924 D3 -0.04173 0.00000 0.00000 0.00003 0.00003 -0.04170 D4 -2.80844 0.00000 0.00000 0.00005 0.00005 -2.80839 D5 0.00429 0.00000 0.00000 -0.00023 -0.00023 0.00406 D6 2.98948 0.00000 0.00000 -0.00029 -0.00029 2.98920 D7 -3.00276 0.00000 0.00000 -0.00020 -0.00020 -3.00296 D8 -0.01756 0.00000 0.00000 -0.00025 -0.00025 -0.01782 D9 -0.41304 0.00000 0.00000 0.00029 0.00029 -0.41275 D10 2.72361 0.00000 0.00000 0.00028 0.00028 2.72388 D11 3.09110 0.00000 0.00000 0.00031 0.00031 3.09140 D12 -0.05544 0.00000 0.00000 0.00029 0.00029 -0.05515 D13 2.91545 0.00001 0.00000 0.00008 0.00008 2.91553 D14 -0.06813 0.00000 0.00000 0.00015 0.00015 -0.06798 D15 -0.51191 0.00000 0.00000 0.00001 0.00001 -0.51189 D16 2.78770 0.00000 0.00000 0.00007 0.00007 2.78777 D17 1.15141 0.00001 0.00000 0.00010 0.00010 1.15151 D18 -1.83217 0.00001 0.00000 0.00016 0.00016 -1.83201 D19 0.53433 0.00000 0.00000 0.00036 0.00036 0.53469 D20 -2.59000 0.00001 0.00000 0.00033 0.00033 -2.58967 D21 -2.88178 0.00000 0.00000 0.00029 0.00029 -2.88149 D22 0.27708 0.00000 0.00000 0.00026 0.00026 0.27734 D23 -1.19454 -0.00002 0.00000 0.00021 0.00021 -1.19432 D24 1.96432 -0.00002 0.00000 0.00018 0.00018 1.96450 D25 -0.89851 0.00000 0.00000 0.00038 0.00038 -0.89814 D26 -3.03685 0.00000 0.00000 0.00037 0.00037 -3.03648 D27 1.19651 -0.00001 0.00000 0.00032 0.00032 1.19683 D28 -0.07259 -0.00001 0.00000 -0.00050 -0.00050 -0.07309 D29 3.07405 0.00000 0.00000 -0.00048 -0.00048 3.07357 D30 3.05107 -0.00001 0.00000 -0.00046 -0.00046 3.05061 D31 -0.08547 0.00000 0.00000 -0.00045 -0.00045 -0.08592 D32 3.11138 0.00000 0.00000 0.00001 0.00001 3.11138 D33 -0.02712 0.00000 0.00000 0.00003 0.00003 -0.02709 D34 -0.01138 0.00000 0.00000 -0.00003 -0.00003 -0.01140 D35 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D36 -3.13570 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D37 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D38 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00051 D39 3.12884 0.00000 0.00000 -0.00002 -0.00002 3.12882 D40 1.85654 -0.00002 0.00000 -0.00067 -0.00067 1.85587 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001069 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.417626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.412 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,18) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8066 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4021 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.336 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9019 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2281 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.4882 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2128 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.6205 -DE/DX = 0.0 ! ! A9 A(4,3,18) 97.4097 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2067 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.5113 -DE/DX = 0.0 ! ! A12 A(9,3,18) 90.9112 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0586 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1651 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1508 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.301 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.6514 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.0396 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2055 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.4622 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3317 -DE/DX = 0.0 ! ! A22 A(10,11,15) 123.6752 -DE/DX = 0.0 ! ! A23 A(10,11,16) 123.4097 -DE/DX = 0.0 ! ! A24 A(15,11,16) 112.9113 -DE/DX = 0.0 ! ! A25 A(9,12,13) 123.5167 -DE/DX = 0.0 ! ! A26 A(9,12,14) 123.4459 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6229 -DE/DX = 0.0 ! ! A29 A(3,18,17) 119.2174 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5991 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 26.8804 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3912 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -160.9117 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2458 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2849 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0455 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.0064 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -23.6655 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 156.0512 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 177.1067 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -3.1766 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0429 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.9036 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -29.3301 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 159.7234 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 65.9709 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -104.9756 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 30.6147 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -148.396 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -165.1136 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 15.8756 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -68.442 -DE/DX = 0.0 ! ! D24 D(18,3,9,12) 112.5473 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -51.4811 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) -173.9985 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 68.5551 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -4.1593 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) 176.13 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 174.8137 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -4.897 -DE/DX = 0.0 ! ! D32 D(3,9,12,13) 178.2688 -DE/DX = 0.0 ! ! D33 D(3,9,12,14) -1.5537 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -0.6519 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 179.5255 -DE/DX = 0.0 ! ! D36 D(2,10,11,15) -179.6624 -DE/DX = 0.0 ! ! D37 D(2,10,11,16) -0.424 -DE/DX = 0.0 ! ! D38 D(9,10,11,15) 0.0308 -DE/DX = 0.0 ! ! D39 D(9,10,11,16) 179.2691 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) 106.3721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RPM6|ZDO|C8H8O2S1|YZ20215|27-Feb-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| Title Card Required||0,1|C,0.5884111766,-0.2900651968,1.7365475628|C,0 .1906441266,0.873767571,1.0931967603|C,-0.6613920156,-1.5623528425,0.1 285669852|C,0.1549794399,-1.5433871934,1.251578189|H,1.3329690105,-0.2 535690066,2.5344810825|H,0.5716368611,-2.4593976099,1.6583981377|H,-0. 8561404533,-2.4894965334,-0.4135910082|H,0.5944496911,1.8368142695,1.4 115081767|C,-1.5673417571,-0.4126658713,-0.141910557|C,-1.0777444511,0 .9088107935,0.3356189785|C,-1.7276664332,2.0606018354,0.1112973667|C,- 2.7431314401,-0.5994091815,-0.7566528521|H,-3.4479188785,0.1969270135, -0.9517562054|H,-3.0861129229,-1.5628837019,-1.1063384644|H,-2.6577994 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 19:16:05 2018.