Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8556. 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 24-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_op tfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 0.06378 0.75228 -0.85712 C 1.56999 0.51916 -0.77727 C 0.98196 2.77898 0.27359 C -0.28604 2.09597 -0.23142 H -0.47077 -0.07465 -0.32378 H -0.99792 1.95306 0.62111 H 0.72454 3.76829 0.73368 H 1.8274 -0.47016 -1.23733 C 1.65145 1.88255 1.31165 C 2.00058 0.53828 0.68682 C 1.29596 1.99533 2.80581 C 2.00817 -0.7509 1.52918 H 0.43672 2.55548 3.11051 H 1.9082 1.51355 3.53926 H 2.36112 -0.22175 2.3896 H 1.99404 -1.67571 2.06716 S 2.28821 1.64065 -1.5228 O 1.93788 2.98474 -0.89828 O 3.18531 1.4582 -2.67243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,10) 1.5262 estimate D2E/DX2 ! ! R6 R(2,17) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,9) 1.5262 estimate D2E/DX2 ! ! R10 R(3,18) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,11) 1.54 estimate D2E/DX2 ! ! R14 R(10,12) 1.54 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(12,15) 1.07 estimate D2E/DX2 ! ! R18 R(12,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.5229 estimate D2E/DX2 ! ! R20 R(17,19) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,17) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,10) 109.8744 estimate D2E/DX2 ! ! A8 A(8,2,17) 109.8745 estimate D2E/DX2 ! ! A9 A(10,2,17) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,18) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,18) 109.8752 estimate D2E/DX2 ! ! A15 A(9,3,18) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.8738 estimate D2E/DX2 ! ! A20 A(3,9,11) 121.0395 estimate D2E/DX2 ! ! A21 A(10,9,11) 121.0395 estimate D2E/DX2 ! ! A22 A(2,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(2,10,12) 121.0393 estimate D2E/DX2 ! ! A24 A(9,10,12) 121.0393 estimate D2E/DX2 ! ! A25 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A26 A(9,11,14) 120.0 estimate D2E/DX2 ! ! A27 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A28 A(10,12,15) 91.575 estimate D2E/DX2 ! ! A29 A(15,12,16) 91.575 estimate D2E/DX2 ! ! A30 A(2,17,18) 109.8738 estimate D2E/DX2 ! ! A31 A(2,17,19) 125.3214 estimate D2E/DX2 ! ! A32 A(18,17,19) 124.8048 estimate D2E/DX2 ! ! A33 A(3,18,17) 109.8742 estimate D2E/DX2 ! ! A34 L(10,12,16,15,-1) 183.15 estimate D2E/DX2 ! ! A35 L(10,12,16,15,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 58.7508 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -61.7415 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 179.2401 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -59.5342 estimate D2E/DX2 ! ! D12 D(1,2,10,12) 89.4969 estimate D2E/DX2 ! ! D13 D(8,2,10,9) 179.9743 estimate D2E/DX2 ! ! D14 D(8,2,10,12) -30.9946 estimate D2E/DX2 ! ! D15 D(17,2,10,9) 59.4841 estimate D2E/DX2 ! ! D16 D(17,2,10,12) -151.4848 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,17,19) -120.5202 estimate D2E/DX2 ! ! D19 D(8,2,17,18) 179.9683 estimate D2E/DX2 ! ! D20 D(8,2,17,19) -0.0317 estimate D2E/DX2 ! ! D21 D(10,2,17,18) -59.5415 estimate D2E/DX2 ! ! D22 D(10,2,17,19) 120.4584 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -58.8127 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 61.6755 estimate D2E/DX2 ! ! D27 D(18,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(18,3,4,6) -179.3038 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 59.4837 estimate D2E/DX2 ! ! D30 D(4,3,9,11) -89.5473 estimate D2E/DX2 ! ! D31 D(7,3,9,10) 179.973 estimate D2E/DX2 ! ! D32 D(7,3,9,11) 30.942 estimate D2E/DX2 ! ! D33 D(18,3,9,10) -59.5352 estimate D2E/DX2 ! ! D34 D(18,3,9,11) 151.4338 estimate D2E/DX2 ! ! D35 D(4,3,18,17) -59.5417 estimate D2E/DX2 ! ! D36 D(7,3,18,17) 179.9679 estimate D2E/DX2 ! ! D37 D(9,3,18,17) 59.4778 estimate D2E/DX2 ! ! D38 D(3,9,10,2) 0.0447 estimate D2E/DX2 ! ! D39 D(3,9,10,12) -148.9864 estimate D2E/DX2 ! ! D40 D(11,9,10,2) 149.0757 estimate D2E/DX2 ! ! D41 D(11,9,10,12) 0.0446 estimate D2E/DX2 ! ! D42 D(3,9,11,13) 12.7026 estimate D2E/DX2 ! ! D43 D(3,9,11,14) -167.2974 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -132.9089 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 47.0911 estimate D2E/DX2 ! ! D46 D(2,10,12,15) 179.7856 estimate D2E/DX2 ! ! D47 D(9,10,12,15) -34.6025 estimate D2E/DX2 ! ! D48 D(10,12,15,16) 180.0 estimate D2E/DX2 ! ! D49 D(2,17,18,3) 0.0517 estimate D2E/DX2 ! ! D50 D(19,17,18,3) -179.9483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063777 0.752278 -0.857117 2 6 0 1.569987 0.519157 -0.777274 3 6 0 0.981962 2.778977 0.273591 4 6 0 -0.286045 2.095966 -0.231418 5 1 0 -0.470767 -0.074648 -0.323781 6 1 0 -0.997922 1.953062 0.621112 7 1 0 0.724538 3.768287 0.733678 8 1 0 1.827396 -0.470163 -1.237329 9 6 0 1.651448 1.882548 1.311654 10 6 0 2.000580 0.538276 0.686821 11 6 0 1.295957 1.995332 2.805811 12 6 0 2.008170 -0.750899 1.529180 13 1 0 0.436717 2.555479 3.110512 14 1 0 1.908199 1.513549 3.539258 15 1 0 2.361118 -0.221745 2.389601 16 1 0 1.994042 -1.675713 2.067158 17 16 0 2.288207 1.640645 -1.522804 18 8 0 1.937876 2.984742 -0.898276 19 8 0 3.185315 1.458201 -2.672428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 H 3.473261 3.681658 1.121018 2.179300 4.161144 8 H 2.179283 1.121010 3.681650 3.473255 2.504507 9 C 2.915781 2.495815 1.526228 2.486061 3.317991 10 C 2.486110 1.526220 2.495813 2.915169 2.739443 11 C 4.059617 3.884930 2.669238 3.426021 4.147346 12 C 3.425583 2.669228 3.884538 4.058050 3.167951 13 H 4.374094 4.532746 2.897476 3.449933 4.419895 14 H 4.827995 4.442482 3.622679 4.401354 4.806758 15 H 4.094835 3.347226 3.922232 4.387368 3.924749 16 H 4.262915 3.617744 4.907693 4.970695 3.788837 17 S 2.486046 1.526235 2.495819 2.915779 3.462922 18 O 2.915105 2.495815 1.526232 2.486051 3.935921 19 O 3.679359 2.661334 3.908740 4.291341 4.607896 6 7 8 9 10 6 H 0.000000 7 H 2.504911 0.000000 8 H 4.160317 4.802668 0.000000 9 C 2.738792 2.179273 3.473258 0.000000 10 C 3.316165 3.473248 2.179287 1.522950 0.000000 11 C 3.168056 2.786328 4.765299 1.540000 2.666389 12 C 4.143982 4.764828 2.786587 2.666386 1.540000 13 H 2.935679 2.683856 5.476516 2.272510 3.519809 14 H 4.141773 3.788954 5.172758 2.272510 3.015973 15 H 4.374984 4.619614 3.674397 2.468532 1.899232 16 H 4.920458 5.746908 3.521471 3.653680 2.609046 17 S 3.936067 3.473274 2.179301 2.915156 2.486039 18 O 3.462920 2.179314 3.473259 2.486094 2.915761 19 O 5.347127 4.795152 2.760804 4.290190 3.678915 11 12 13 14 15 11 C 0.000000 12 C 3.111081 0.000000 13 H 1.070000 3.987759 0.000000 14 H 1.070000 3.029544 1.853294 0.000000 15 H 2.494641 1.070000 3.454853 2.130280 0.000000 16 H 3.809135 1.070000 4.627834 3.513665 1.533863 17 S 4.455028 3.887482 5.072727 5.077897 4.333674 18 O 3.887320 4.455615 4.302108 4.675147 4.612031 19 O 5.819733 4.890737 6.496246 6.341856 5.396820 16 17 18 19 16 H 0.000000 17 S 4.896181 0.000000 18 O 5.524201 1.522945 0.000000 19 O 5.805534 1.469600 2.652178 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 0.161915 -0.009507 1.825168 2 6 0 0.471737 0.832530 0.590514 3 6 0 -0.418760 -1.460511 -0.120719 4 6 0 -0.368439 -1.373020 1.402171 5 1 0 -0.593860 0.520923 2.458760 6 1 0 -1.394637 -1.536387 1.819579 7 1 0 -0.808638 -2.464364 -0.432097 8 1 0 0.861580 1.836385 0.901901 9 6 0 -1.333260 -0.360779 -0.653306 10 6 0 -0.803991 1.002981 -0.229737 11 6 0 -2.842490 -0.603971 -0.839536 12 6 0 -1.761380 2.181640 0.026717 13 1 0 -3.301599 -1.470479 -0.411421 14 1 0 -3.432003 0.093567 -1.397045 15 1 0 -2.420945 1.853134 -0.749142 16 1 0 -2.390321 3.018638 0.247552 17 16 0 1.516065 0.110218 -0.256266 18 8 0 0.986736 -1.253886 -0.678635 19 8 0 2.837188 0.645001 -0.614548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6757237 0.9431861 0.8205481 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.305975865414 -0.017966373688 3.449068406648 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 0.891454219570 1.573253541386 1.115910258675 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 -0.791341978058 -2.759966223843 -0.228125298823 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 -0.696249669820 -2.594632272540 2.649719286040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.122233617060 0.984402453652 4.646382349202 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 -2.635481112144 -2.903350781309 3.438505982330 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 -1.528105222418 -4.656972550601 -0.816545774886 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 1.628150662785 3.470264735757 1.704345329602 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 -2.519496568248 -0.681772698207 -1.234569771223 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 -1.519322874489 1.895359273472 -0.434139855102 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 -5.371528391721 -1.141339116739 -1.586494023635 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 -3.328525171429 4.122703052799 0.050487991171 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 -6.239117123159 -2.778803115483 -0.777473883184 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 -6.485546152495 0.176815721499 -2.640032989458 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 -4.574923012730 3.501915134235 -1.415672634233 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 -4.517052637095 5.704398356400 0.467806166475 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 2.864947653264 0.208281376715 -0.484272727969 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 1.864661275566 -2.369500612709 -1.282434078730 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 5.361507871281 1.218874728031 -1.161327528875 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 348.5738798185 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) = 0.366326584677 A.U. after 30 cycles NFock= 29 Conv=0.41D-08 -V/T= 1.0108 ********************************************************************** 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 -- -1.18960 -1.08347 -1.04880 -0.97712 -0.95539 Alpha occ. eigenvalues -- -0.88553 -0.85344 -0.79507 -0.77254 -0.70507 Alpha occ. eigenvalues -- -0.64911 -0.61537 -0.60597 -0.59698 -0.55374 Alpha occ. eigenvalues -- -0.52803 -0.52150 -0.51495 -0.49874 -0.48221 Alpha occ. eigenvalues -- -0.47799 -0.45397 -0.44604 -0.40962 -0.40428 Alpha occ. eigenvalues -- -0.40115 -0.34513 -0.33713 -0.24713 Alpha virt. eigenvalues -- -0.04714 -0.04037 -0.01868 0.00396 0.04524 Alpha virt. eigenvalues -- 0.09195 0.09666 0.10546 0.11460 0.12613 Alpha virt. eigenvalues -- 0.12903 0.13364 0.13929 0.14588 0.16154 Alpha virt. eigenvalues -- 0.18304 0.19282 0.19335 0.19727 0.20334 Alpha virt. eigenvalues -- 0.20547 0.20693 0.22072 0.29123 0.31381 Alpha virt. eigenvalues -- 0.32445 0.32780 0.34759 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18960 -1.08347 -1.04880 -0.97712 -0.95539 1 1 C 1S 0.20878 -0.08250 -0.21704 -0.13460 -0.21667 2 1PX 0.00634 0.03978 0.03291 -0.04656 0.04951 3 1PY 0.01100 0.03475 -0.03045 -0.08492 0.09596 4 1PZ -0.12289 0.02512 0.07122 0.04997 0.02488 5 2 C 1S 0.42018 0.04263 -0.30549 -0.32148 0.05542 6 1PX 0.03235 0.12614 0.06953 -0.05897 -0.05531 7 1PY -0.11363 0.03616 -0.01307 0.00470 0.08642 8 1PZ -0.07581 -0.03948 -0.02298 -0.02268 -0.10532 9 3 C 1S 0.22281 -0.25316 -0.03254 0.34000 -0.29769 10 1PX 0.06797 -0.03000 0.16017 -0.09757 0.03239 11 1PY 0.09926 -0.04385 -0.02807 0.02380 0.03127 12 1PZ 0.01510 -0.00201 -0.07956 -0.01521 -0.11623 13 4 C 1S 0.15715 -0.15321 -0.14261 0.13510 -0.36696 14 1PX 0.02262 0.00604 0.02526 -0.05850 0.02301 15 1PY 0.07029 -0.02936 -0.06566 -0.04001 -0.05073 16 1PZ -0.06581 0.06391 0.00484 -0.09303 0.06557 17 5 H 1S 0.06494 -0.03493 -0.09820 -0.04903 -0.08289 18 6 H 1S 0.04783 -0.05979 -0.07131 0.07823 -0.16132 19 7 H 1S 0.05029 -0.08770 -0.01630 0.16150 -0.13233 20 8 H 1S 0.13047 0.04997 -0.13067 -0.14228 0.03903 21 9 C 1S 0.16006 -0.17158 -0.18876 0.40723 0.08804 22 1PX 0.08611 -0.04311 0.00446 -0.06003 -0.07197 23 1PY 0.01117 0.02390 -0.04788 -0.06457 0.18573 24 1PZ 0.05346 -0.04157 -0.05416 0.03585 -0.03756 25 10 C 1S 0.21635 -0.09562 -0.27858 0.07714 0.37453 26 1PX 0.09207 0.02667 -0.01602 -0.16412 -0.10726 27 1PY -0.07409 0.05210 0.02729 -0.06467 0.09276 28 1PZ 0.04315 -0.00508 -0.05424 -0.07341 -0.01450 29 11 C 1S 0.02125 -0.06073 -0.10102 0.34388 0.13340 30 1PX 0.02236 -0.03393 -0.04020 0.09303 0.01001 31 1PY 0.00328 -0.00146 -0.01581 0.01018 0.05945 32 1PZ 0.00870 -0.01096 -0.01522 0.02291 -0.01249 33 12 C 1S 0.03573 -0.03700 -0.14094 0.13020 0.44816 34 1PX 0.02361 -0.00234 -0.02929 -0.03613 -0.00148 35 1PY -0.02909 0.02217 0.05986 -0.03598 -0.09073 36 1PZ -0.00093 0.00563 0.01468 -0.03767 -0.07534 37 13 H 1S 0.00868 -0.02605 -0.03879 0.14983 0.03317 38 14 H 1S 0.00587 -0.02009 -0.04215 0.14259 0.09308 39 15 H 1S 0.01812 -0.02609 -0.07973 0.11098 0.27106 40 16 H 1S 0.00513 -0.01007 -0.04171 0.05646 0.18245 41 17 S 1S 0.53177 0.37536 0.12004 -0.05429 0.03766 42 1PX -0.15251 0.29185 0.02278 0.20839 -0.06701 43 1PY -0.02647 0.20269 -0.26046 -0.02723 -0.03686 44 1PZ 0.05582 -0.03746 -0.13514 -0.13051 -0.04270 45 1D 0 -0.03051 -0.02836 -0.02365 -0.01734 -0.00556 46 1D+1 -0.02884 -0.03561 0.01841 0.00375 0.00938 47 1D-1 0.02512 -0.00401 0.01439 -0.02120 0.01374 48 1D+2 0.00668 0.04269 -0.03217 0.02167 -0.01773 49 1D-2 0.02151 0.02995 0.04596 0.03974 -0.00680 50 18 O 1S 0.37487 -0.23891 0.67848 0.06298 0.13938 51 1PX -0.03887 0.12045 0.02473 -0.06978 0.08337 52 1PY 0.16393 0.02440 0.11495 -0.04012 0.06390 53 1PZ 0.09765 -0.04331 0.04616 -0.00234 -0.04008 54 19 O 1S 0.10962 0.62140 0.03242 0.37687 -0.11567 55 1PX -0.10794 -0.24186 -0.01631 -0.06593 0.01328 56 1PY -0.03469 -0.07945 -0.04515 -0.04452 0.00469 57 1PZ 0.03329 0.07440 -0.01389 0.00511 -0.01529 6 7 8 9 10 O O O O O Eigenvalues -- -0.88553 -0.85344 -0.79507 -0.77254 -0.70507 1 1 C 1S 0.23824 0.39037 0.18565 -0.11874 -0.27811 2 1PX -0.09658 -0.06330 -0.10173 -0.04316 -0.04764 3 1PY -0.08159 -0.03464 0.04181 -0.21147 -0.13524 4 1PZ 0.02137 0.02419 0.03739 0.01449 -0.02162 5 2 C 1S -0.11685 -0.01975 -0.03598 -0.25023 0.06779 6 1PX -0.12119 0.03160 -0.29276 0.04879 -0.13129 7 1PY 0.00039 -0.07506 0.00449 -0.17400 0.20436 8 1PZ 0.11296 0.20011 0.05146 -0.19753 -0.24380 9 3 C 1S 0.02404 -0.31100 -0.22606 -0.14765 -0.03910 10 1PX 0.09013 0.02038 -0.00140 -0.14960 0.09249 11 1PY -0.04259 -0.01003 0.15296 0.13261 -0.15443 12 1PZ 0.11997 0.09622 -0.06948 0.18191 0.22712 13 4 C 1S 0.29305 0.17419 -0.08770 0.23234 0.31283 14 1PX -0.00515 0.01783 0.01089 -0.07058 -0.12489 15 1PY 0.07069 0.13342 0.11803 0.01654 -0.14295 16 1PZ 0.02860 0.16025 0.12158 0.04291 -0.02316 17 5 H 1S 0.13304 0.20245 0.14576 -0.09255 -0.15720 18 6 H 1S 0.13538 0.09936 -0.03159 0.15021 0.22901 19 7 H 1S -0.00584 -0.14447 -0.16853 -0.13547 0.01144 20 8 H 1S -0.04730 -0.00688 -0.05673 -0.22213 0.07008 21 9 C 1S -0.24650 -0.10144 0.22777 0.12796 -0.29904 22 1PX 0.10769 -0.26670 0.06693 0.03575 -0.04597 23 1PY 0.06984 0.01085 0.20299 0.10933 0.11666 24 1PZ 0.04043 -0.05901 0.03383 0.04603 0.02002 25 10 C 1S 0.10086 -0.19562 0.31647 0.04757 0.26236 26 1PX -0.11354 -0.06787 0.01433 -0.08664 0.12922 27 1PY 0.15769 0.05531 -0.19159 -0.11843 0.16062 28 1PZ 0.04324 0.02335 0.00500 -0.11277 0.07818 29 11 C 1S -0.40016 0.45425 -0.09571 -0.13579 0.14405 30 1PX -0.03680 -0.07635 0.08664 0.07833 -0.21502 31 1PY 0.02227 0.00758 0.04698 0.04048 -0.01798 32 1PZ -0.00344 -0.01322 0.01160 0.01690 -0.01324 33 12 C 1S 0.41600 0.02241 -0.31047 -0.01833 -0.08856 34 1PX -0.03993 -0.05559 0.16283 -0.03097 0.21856 35 1PY -0.01493 0.03017 -0.15252 -0.01873 -0.15095 36 1PZ -0.04015 -0.00129 0.02827 -0.03038 -0.00008 37 13 H 1S -0.19575 0.23151 -0.08883 -0.10180 0.13784 38 14 H 1S -0.16812 0.25126 -0.06776 -0.08208 0.13824 39 15 H 1S 0.21823 0.04188 -0.19248 0.02001 -0.09930 40 16 H 1S 0.20899 0.03639 -0.26368 -0.01258 -0.18003 41 17 S 1S -0.13513 0.02649 -0.21393 0.29963 -0.05495 42 1PX 0.12594 0.04276 0.07652 -0.05244 -0.02062 43 1PY -0.06693 -0.12039 -0.08742 -0.13478 0.04603 44 1PZ -0.05504 0.01388 -0.13515 -0.07165 -0.06570 45 1D 0 -0.00544 0.00521 -0.00891 -0.00903 -0.01651 46 1D+1 0.00368 0.00133 0.01056 0.00963 0.00388 47 1D-1 -0.01421 0.01118 -0.00770 0.01139 -0.00219 48 1D+2 0.00486 -0.02277 0.00610 -0.01981 -0.00766 49 1D-2 0.02437 0.01019 0.01828 0.00569 -0.01645 50 18 O 1S 0.11976 0.10821 0.14260 -0.25367 0.08548 51 1PX -0.00423 0.19468 0.06728 0.27405 0.04551 52 1PY -0.05808 0.06352 0.00489 0.30703 -0.06753 53 1PZ 0.01662 -0.00528 -0.08614 0.02047 0.00553 54 19 O 1S 0.21136 -0.03955 0.23513 -0.26871 0.03246 55 1PX 0.01079 0.01001 0.06042 -0.08483 0.00986 56 1PY -0.02007 -0.02789 -0.00848 -0.07057 0.02616 57 1PZ -0.00694 0.00461 -0.04856 -0.00385 -0.02977 11 12 13 14 15 O O O O O Eigenvalues -- -0.64911 -0.61537 -0.60597 -0.59698 -0.55374 1 1 C 1S 0.01780 0.00293 -0.09109 0.17544 -0.00720 2 1PX 0.09427 0.04826 -0.09731 -0.19525 -0.04595 3 1PY -0.18306 -0.05834 -0.15640 -0.03815 0.17915 4 1PZ -0.13234 0.08819 0.07182 0.30851 0.04137 5 2 C 1S -0.08678 -0.00307 0.08080 -0.18678 0.04262 6 1PX 0.04865 0.35907 0.05572 -0.01902 -0.10706 7 1PY -0.31782 0.13470 0.11727 -0.00455 0.06163 8 1PZ -0.09056 0.06863 -0.24923 -0.21133 0.05163 9 3 C 1S -0.03228 -0.07029 -0.16768 0.08565 0.09240 10 1PX 0.36739 0.09809 0.03017 0.06384 -0.06825 11 1PY 0.10460 -0.14110 0.20551 -0.08304 -0.12528 12 1PZ 0.05707 -0.02164 -0.12175 -0.28781 0.05237 13 4 C 1S 0.02358 0.14074 0.14482 -0.08722 -0.02969 14 1PX 0.23813 -0.04898 -0.14673 0.01090 -0.09126 15 1PY 0.10325 -0.07573 0.03574 0.08691 -0.10652 16 1PZ -0.06193 0.12632 0.24313 0.19495 -0.09522 17 5 H 1S -0.14165 0.00258 -0.02639 0.28694 0.09304 18 6 H 1S -0.15907 0.14590 0.22119 -0.00476 0.02214 19 7 H 1S -0.16626 0.02872 -0.18909 0.13562 0.12432 20 8 H 1S -0.22084 0.16297 0.07084 -0.13025 0.04178 21 9 C 1S -0.09222 0.17433 0.11736 -0.10891 -0.03313 22 1PX 0.07316 -0.20512 0.05368 0.14284 0.09619 23 1PY 0.23917 0.17251 -0.03390 -0.02891 0.12731 24 1PZ -0.03098 -0.11390 -0.03820 -0.06625 -0.05076 25 10 C 1S 0.03256 -0.01007 -0.12553 0.09309 -0.03990 26 1PX -0.05700 -0.24229 0.22433 0.01318 0.10717 27 1PY -0.13341 0.00037 -0.17557 0.10435 -0.17126 28 1PZ -0.11423 -0.18039 -0.04978 -0.05633 -0.02112 29 11 C 1S 0.06749 -0.06683 0.00740 0.01975 -0.00761 30 1PX -0.17752 0.27352 0.04623 -0.17497 -0.16195 31 1PY 0.13099 0.21552 -0.01395 -0.05166 0.50153 32 1PZ -0.09505 -0.05702 -0.00729 -0.05155 -0.33598 33 12 C 1S -0.04719 -0.08089 0.01780 0.00533 -0.07669 34 1PX -0.06651 0.03871 -0.22284 0.10252 -0.16077 35 1PY -0.02331 -0.17276 0.32025 -0.09085 0.12862 36 1PZ -0.06200 -0.11355 0.06328 -0.04805 0.00355 37 13 H 1S -0.01139 -0.24107 -0.00415 0.07812 -0.33303 38 14 H 1S 0.18553 -0.02224 -0.01637 0.07205 0.41552 39 15 H 1S 0.05393 0.05036 0.00759 -0.00010 0.03895 40 16 H 1S -0.02571 -0.16345 0.25533 -0.08393 0.08013 41 17 S 1S -0.04289 0.03685 -0.11615 0.18428 0.00610 42 1PX -0.08848 0.08154 -0.16500 0.00173 0.01067 43 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0.84617 38 14 H 1S 0.00000 0.00000 0.84733 39 15 H 1S 0.00000 0.00000 0.00000 0.86379 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.78580 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.82548 42 1PX 0.00000 0.77546 43 1PY 0.00000 0.00000 0.79110 44 1PZ 0.00000 0.00000 0.00000 0.75269 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08473 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09672 47 1D-1 0.00000 0.04559 48 1D+2 0.00000 0.00000 0.08505 49 1D-2 0.00000 0.00000 0.00000 0.14559 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.89176 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.33988 52 1PY 0.00000 1.58652 53 1PZ 0.00000 0.00000 1.69075 54 19 O 1S 0.00000 0.00000 0.00000 1.89911 55 1PX 0.00000 0.00000 0.00000 0.00000 1.47388 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.71649 57 1PZ 0.00000 1.57197 Gross orbital populations: 1 1 1 C 1S 1.18287 2 1PX 1.01691 3 1PY 0.93246 4 1PZ 0.99318 5 2 C 1S 1.10864 6 1PX 1.17252 7 1PY 1.19539 8 1PZ 1.15549 9 3 C 1S 1.11069 10 1PX 0.86442 11 1PY 1.03616 12 1PZ 0.95277 13 4 C 1S 1.20186 14 1PX 0.98633 15 1PY 1.07194 16 1PZ 0.96724 17 5 H 1S 0.83152 18 6 H 1S 0.83875 19 7 H 1S 0.85063 20 8 H 1S 0.76691 21 9 C 1S 1.17747 22 1PX 0.94614 23 1PY 0.95168 24 1PZ 0.98364 25 10 C 1S 1.14541 26 1PX 0.86905 27 1PY 0.91410 28 1PZ 0.94540 29 11 C 1S 1.16220 30 1PX 0.97189 31 1PY 1.13507 32 1PZ 1.03605 33 12 C 1S 1.15593 34 1PX 1.04022 35 1PY 1.11074 36 1PZ 1.10247 37 13 H 1S 0.84617 38 14 H 1S 0.84733 39 15 H 1S 0.86379 40 16 H 1S 0.78580 41 17 S 1S 1.82548 42 1PX 0.77546 43 1PY 0.79110 44 1PZ 0.75269 45 1D 0 0.08473 46 1D+1 0.09672 47 1D-1 0.04559 48 1D+2 0.08505 49 1D-2 0.14559 50 18 O 1S 1.89176 51 1PX 1.33988 52 1PY 1.58652 53 1PZ 1.69075 54 19 O 1S 1.89911 55 1PX 1.47388 56 1PY 1.71649 57 1PZ 1.57197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125414 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.632039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.964042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.227378 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.831519 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838755 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 0.850627 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.766905 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.058927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.873955 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.305206 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.409362 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 0.846174 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847327 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863790 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.785800 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.602413 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.508915 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 6.661453 Mulliken charges: 1 1 C -0.125414 2 C -0.632039 3 C 0.035958 4 C -0.227378 5 H 0.168481 6 H 0.161245 7 H 0.149373 8 H 0.233095 9 C -0.058927 10 C 0.126045 11 C -0.305206 12 C -0.409362 13 H 0.153826 14 H 0.152673 15 H 0.136210 16 H 0.214200 17 S 1.397587 18 O -0.508915 19 O -0.661453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043067 2 C -0.398945 3 C 0.185331 4 C -0.066133 9 C -0.058927 10 C 0.126045 11 C 0.001294 12 C -0.058951 17 S 1.397587 18 O -0.508915 19 O -0.661453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8597 Y= 0.9728 Z= 1.0533 Tot= 6.0326 N-N= 3.485738798185D+02 E-N=-6.256368619352D+02 KE=-3.406810264450D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189598 -1.073429 2 O -1.083466 -0.913489 3 O -1.048804 -0.935335 4 O -0.977120 -0.945136 5 O -0.955394 -0.959647 6 O -0.885532 -0.884155 7 O -0.853440 -0.852486 8 O -0.795075 -0.768863 9 O -0.772536 -0.700764 10 O -0.705071 -0.703778 11 O -0.649112 -0.591078 12 O -0.615372 -0.559550 13 O -0.605974 -0.561257 14 O -0.596977 -0.547018 15 O -0.553742 -0.543472 16 O -0.528033 -0.432406 17 O -0.521504 -0.490652 18 O -0.514950 -0.485762 19 O -0.498736 -0.439316 20 O -0.482207 -0.426893 21 O -0.477985 -0.430574 22 O -0.453965 -0.402916 23 O -0.446036 -0.435119 24 O -0.409623 -0.321990 25 O -0.404282 -0.285351 26 O -0.401149 -0.377997 27 O -0.345131 -0.377809 28 O -0.337128 -0.360830 29 O -0.247130 -0.226977 30 V -0.047138 -0.311767 31 V -0.040368 -0.324650 32 V -0.018675 -0.158733 33 V 0.003964 -0.294524 34 V 0.045241 -0.166474 35 V 0.091953 -0.153366 36 V 0.096663 -0.250895 37 V 0.105463 -0.220176 38 V 0.114600 -0.176631 39 V 0.126133 -0.155872 40 V 0.129030 -0.203332 41 V 0.133637 -0.209465 42 V 0.139292 -0.180925 43 V 0.145884 -0.201140 44 V 0.161543 -0.215399 45 V 0.183039 -0.273601 46 V 0.192819 -0.238764 47 V 0.193351 -0.259286 48 V 0.197266 -0.256770 49 V 0.203338 -0.257597 50 V 0.205468 -0.232881 51 V 0.206931 -0.248476 52 V 0.220718 -0.238865 53 V 0.291227 -0.082475 54 V 0.313811 -0.127615 55 V 0.324454 -0.124452 56 V 0.327804 -0.090983 57 V 0.347587 -0.068448 Total kinetic energy from orbitals=-3.406810264450D+01 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 -0.011629202 0.085283283 0.108270703 2 6 -0.088217892 -0.152009002 0.079610026 3 6 -0.015799088 0.035394150 0.001793898 4 6 0.061414266 -0.126112425 0.004319336 5 1 -0.007239966 0.004848058 -0.037158125 6 1 -0.012854779 0.020412465 -0.031474125 7 1 0.008162717 -0.001867076 -0.009700485 8 1 -0.003525677 -0.014922528 0.002636417 9 6 -0.042090501 -0.034113199 0.109045621 10 6 -0.037967602 -0.108293368 0.069000888 11 6 0.038509174 -0.008994707 -0.146078237 12 6 0.018047209 0.160844981 -0.047263565 13 1 0.009370518 0.007760529 -0.001660462 14 1 -0.004652487 -0.003134599 -0.003811504 15 1 0.007010964 0.002358707 0.037171994 16 1 -0.006443458 -0.011174522 -0.044139139 17 16 0.158566314 0.124496274 -0.189834389 18 8 -0.047245437 0.030967665 0.070427594 19 8 -0.023415075 -0.011744684 0.028843553 ------------------------------------------------------------------- Cartesian Forces: Max 0.189834389 RMS 0.066909253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190949236 RMS 0.034614553 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00499 0.00576 Eigenvalues --- 0.00724 0.01036 0.01570 0.02195 0.03163 Eigenvalues --- 0.03462 0.03904 0.05383 0.05603 0.05666 Eigenvalues --- 0.06963 0.07037 0.08482 0.09067 0.10058 Eigenvalues --- 0.11228 0.11543 0.12853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16251 0.19809 0.21308 0.21779 Eigenvalues --- 0.25000 0.26673 0.27693 0.28151 0.28336 Eigenvalues --- 0.28519 0.28519 0.29224 0.29836 0.29847 Eigenvalues --- 0.31461 0.31462 0.31582 0.31582 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.60257 0.65447 Eigenvalues --- 0.87694 RFO step: Lambda=-2.30711335D-01 EMin= 2.36824026D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.03926877 RMS(Int)= 0.00137978 Iteration 2 RMS(Cart)= 0.00140276 RMS(Int)= 0.00013579 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00013578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00574 0.00000 -0.00588 -0.00592 2.87824 R2 2.87795 -0.08423 0.00000 -0.08120 -0.08122 2.79673 R3 2.11615 -0.01782 0.00000 -0.01512 -0.01512 2.10102 R4 2.11840 0.01128 0.00000 0.00959 0.00959 2.12800 R5 2.88414 -0.00813 0.00000 -0.00604 -0.00609 2.87805 R6 2.88417 0.19095 0.00000 0.10420 0.10433 2.98849 R7 2.88416 -0.00691 0.00000 -0.01050 -0.01047 2.87369 R8 2.11842 -0.00750 0.00000 -0.00638 -0.00638 2.11203 R9 2.88415 -0.00774 0.00000 -0.01009 -0.01017 2.87398 R10 2.88416 -0.01776 0.00000 -0.02129 -0.02127 2.86289 R11 2.11615 -0.01839 0.00000 -0.01561 -0.01561 2.10054 R12 2.87796 -0.02842 0.00000 -0.02801 -0.02821 2.84975 R13 2.91018 -0.15734 0.00000 -0.14146 -0.14146 2.76872 R14 2.91018 -0.15684 0.00000 -0.14101 -0.14101 2.76917 R15 2.02201 -0.00393 0.00000 -0.00303 -0.00303 2.01898 R16 2.02201 -0.00386 0.00000 -0.00297 -0.00297 2.01904 R17 2.02201 0.03337 0.00000 0.02567 0.02567 2.04768 R18 2.02201 -0.01245 0.00000 -0.00958 -0.00958 2.01243 R19 2.87795 0.04057 0.00000 0.02659 0.02680 2.90475 R20 2.77714 -0.03540 0.00000 -0.01482 -0.01482 2.76232 A1 1.91767 0.01224 0.00000 0.01370 0.01363 1.93130 A2 1.91068 0.01186 0.00000 0.02368 0.02341 1.93410 A3 1.92432 -0.00150 0.00000 0.00438 0.00387 1.92819 A4 1.91765 0.01035 0.00000 0.00875 0.00874 1.92639 A5 1.90361 -0.01946 0.00000 -0.01948 -0.01934 1.88427 A6 1.90352 -0.00151 0.00000 -0.00087 -0.00101 1.90251 A7 1.91767 0.00710 0.00000 0.00740 0.00735 1.92502 A8 1.91767 0.00008 0.00000 0.00255 0.00258 1.92026 A9 1.90352 0.00318 0.00000 0.00137 0.00128 1.90480 A10 1.91767 0.01762 0.00000 0.01818 0.01816 1.93583 A11 1.90355 -0.03053 0.00000 -0.02089 -0.02069 1.88285 A12 1.90353 0.01032 0.00000 0.00292 0.00283 1.90636 A13 1.91763 0.01332 0.00000 0.01601 0.01601 1.93364 A14 1.91768 -0.02418 0.00000 -0.01878 -0.01868 1.89900 A15 1.90358 0.01336 0.00000 0.00234 0.00224 1.90582 A16 1.91766 0.02568 0.00000 0.02161 0.02156 1.93921 A17 1.92433 -0.01069 0.00000 0.00016 -0.00047 1.92385 A18 1.91065 0.01367 0.00000 0.02289 0.02252 1.93318 A19 1.91766 0.01504 0.00000 0.01142 0.01132 1.92898 A20 2.11254 -0.00934 0.00000 -0.00966 -0.00969 2.10285 A21 2.11254 -0.00530 0.00000 0.00176 0.00190 2.11444 A22 1.91767 0.00271 0.00000 0.00424 0.00415 1.92182 A23 2.11253 -0.00473 0.00000 -0.00294 -0.00290 2.10963 A24 2.11253 0.00229 0.00000 0.00313 0.00319 2.11572 A25 2.09440 -0.00121 0.00000 -0.00144 -0.00145 2.09294 A26 2.09440 -0.00047 0.00000 -0.00056 -0.00058 2.09382 A27 2.09440 0.00168 0.00000 0.00200 0.00198 2.09637 A28 1.59829 0.05289 0.00000 0.07782 0.07782 1.67610 A29 1.59829 0.01754 0.00000 0.03585 0.03585 1.63414 A30 1.91766 -0.06220 0.00000 -0.04196 -0.04173 1.87593 A31 2.18727 0.00851 0.00000 -0.00081 -0.00093 2.18634 A32 2.17826 0.05369 0.00000 0.04277 0.04266 2.22091 A33 1.91767 0.03082 0.00000 0.02509 0.02525 1.94291 A34 3.19657 0.07043 0.00000 0.11367 0.11367 3.31024 A35 3.14159 0.00828 0.00000 0.01629 0.01629 3.15788 D1 3.14105 -0.00301 0.00000 -0.00278 -0.00262 3.13843 D2 1.03806 -0.00596 0.00000 -0.00510 -0.00486 1.03320 D3 -1.03920 0.00250 0.00000 0.00518 0.00534 -1.03386 D4 1.02539 -0.01645 0.00000 -0.03194 -0.03211 0.99329 D5 -1.07759 -0.01941 0.00000 -0.03427 -0.03435 -1.11194 D6 3.12833 -0.01094 0.00000 -0.02398 -0.02415 3.10418 D7 0.00091 0.00413 0.00000 -0.00112 -0.00120 -0.00028 D8 -2.10649 -0.02257 0.00000 -0.04361 -0.04364 -2.15014 D9 2.10836 0.02581 0.00000 0.03996 0.03993 2.14829 D10 0.00095 -0.00089 0.00000 -0.00253 -0.00252 -0.00157 D11 -1.03907 0.01150 0.00000 0.01064 0.01052 -1.02854 D12 1.56202 0.01296 0.00000 0.01961 0.01957 1.58159 D13 3.14114 0.00656 0.00000 0.00749 0.00741 -3.13463 D14 -0.54096 0.00802 0.00000 0.01646 0.01646 -0.52450 D15 1.03819 0.00012 0.00000 -0.00104 -0.00114 1.03705 D16 -2.64391 0.00158 0.00000 0.00793 0.00791 -2.63600 D17 1.03812 -0.01526 0.00000 -0.01529 -0.01530 1.02282 D18 -2.10347 -0.01310 0.00000 -0.01391 -0.01388 -2.11735 D19 3.14104 -0.00345 0.00000 -0.00352 -0.00358 3.13746 D20 -0.00055 -0.00128 0.00000 -0.00214 -0.00216 -0.00271 D21 -1.03920 0.00730 0.00000 0.00799 0.00787 -1.03133 D22 2.10240 0.00947 0.00000 0.00937 0.00930 2.11169 D23 3.14108 -0.00019 0.00000 -0.00714 -0.00734 3.13374 D24 -1.02647 0.01154 0.00000 0.02130 0.02152 -1.00495 D25 -1.03919 0.00797 0.00000 0.01066 0.01036 -1.02883 D26 1.07644 0.01969 0.00000 0.03910 0.03922 1.11566 D27 1.03811 0.01227 0.00000 0.00295 0.00268 1.04079 D28 -3.12944 0.02399 0.00000 0.03139 0.03154 -3.09790 D29 1.03819 -0.01482 0.00000 -0.01718 -0.01698 1.02120 D30 -1.56290 -0.01460 0.00000 -0.02458 -0.02445 -1.58735 D31 3.14112 -0.00403 0.00000 0.00195 0.00205 -3.14001 D32 0.54004 -0.00381 0.00000 -0.00545 -0.00542 0.53462 D33 -1.03909 -0.01722 0.00000 -0.00982 -0.00968 -1.04876 D34 2.64302 -0.01700 0.00000 -0.01723 -0.01715 2.62587 D35 -1.03920 0.01746 0.00000 0.01895 0.01893 -1.02026 D36 3.14103 0.00425 0.00000 0.00635 0.00642 -3.13574 D37 1.03808 -0.00558 0.00000 -0.00324 -0.00311 1.03497 D38 0.00078 -0.00304 0.00000 0.00184 0.00191 0.00269 D39 -2.60030 -0.00197 0.00000 -0.00493 -0.00498 -2.60528 D40 2.60186 -0.00472 0.00000 0.00512 0.00528 2.60715 D41 0.00078 -0.00365 0.00000 -0.00166 -0.00161 -0.00083 D42 0.22170 -0.00728 0.00000 -0.01484 -0.01485 0.20686 D43 -2.91989 -0.00196 0.00000 -0.00426 -0.00427 -2.92416 D44 -2.31970 -0.01293 0.00000 -0.02539 -0.02538 -2.34508 D45 0.82189 -0.00762 0.00000 -0.01481 -0.01480 0.80709 D46 3.13785 0.00396 0.00000 0.00427 0.00425 -3.14109 D47 -0.60393 0.00535 0.00000 0.01426 0.01428 -0.58964 D48 3.14159 0.00828 0.00000 0.01629 0.01629 -3.12530 D49 0.00090 -0.00122 0.00000 -0.00270 -0.00266 -0.00176 D50 -3.14069 -0.00337 0.00000 -0.00407 -0.00413 3.13837 Item Value Threshold Converged? Maximum Force 0.190949 0.000450 NO RMS Force 0.034615 0.000300 NO Maximum Displacement 0.212355 0.001800 NO RMS Displacement 0.039619 0.001200 NO Predicted change in Energy=-9.420733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068416 0.751836 -0.809325 2 6 0 1.569803 0.503194 -0.747309 3 6 0 0.978206 2.770682 0.295386 4 6 0 -0.269263 2.060900 -0.207142 5 1 0 -0.488698 -0.065286 -0.301323 6 1 0 -1.004932 1.927290 0.615357 7 1 0 0.720454 3.762225 0.742072 8 1 0 1.821028 -0.495180 -1.203604 9 6 0 1.644189 1.871386 1.325291 10 6 0 1.991291 0.536392 0.715826 11 6 0 1.306249 1.991057 2.745895 12 6 0 2.003719 -0.686773 1.522702 13 1 0 0.461012 2.571841 3.045462 14 1 0 1.910795 1.505608 3.481014 15 1 0 2.346155 -0.216645 2.436961 16 1 0 1.972401 -1.659607 1.954784 17 16 0 2.315846 1.658508 -1.528096 18 8 0 1.928792 2.989530 -0.863770 19 8 0 3.205094 1.466374 -2.672234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523099 0.000000 3 C 2.474640 2.564898 0.000000 4 C 1.479966 2.469897 1.520691 0.000000 5 H 1.111814 2.181628 3.248166 2.139554 0.000000 6 H 2.136232 3.242555 2.178652 1.111559 2.253256 7 H 3.448830 3.682517 1.117641 2.185189 4.147356 8 H 2.186814 1.126087 3.690959 3.449029 2.516695 9 C 2.879764 2.484583 1.520846 2.458773 3.308441 10 C 2.463727 1.522996 2.489009 2.878558 2.747172 11 C 3.963268 3.806005 2.592378 3.347767 4.090956 12 C 3.354601 2.599472 3.809459 3.963397 3.150470 13 H 4.280880 4.460249 2.805342 3.372505 4.365474 14 H 4.729646 4.358879 3.552233 4.320127 4.746720 15 H 4.082209 3.355662 3.921958 4.361067 3.944300 16 H 4.132858 3.484408 4.834200 4.851923 3.699850 17 S 2.527771 1.581442 2.520178 2.930806 3.513105 18 O 2.910539 2.514817 1.514976 2.474865 3.936052 19 O 3.717492 2.703189 3.932813 4.301313 4.648796 6 7 8 9 10 6 H 0.000000 7 H 2.521903 0.000000 8 H 4.142829 4.808577 0.000000 9 C 2.743168 2.183736 3.468028 0.000000 10 C 3.304851 3.467234 2.185713 1.508024 0.000000 11 C 3.144012 2.737791 4.695201 1.465142 2.589694 12 C 4.087613 4.695715 2.739129 2.590832 1.465379 13 H 2.910300 2.605749 5.413947 2.202165 3.451378 14 H 4.109899 3.743132 5.094787 2.202729 2.931233 15 H 4.375441 4.620277 3.688774 2.467477 1.911884 16 H 4.850197 5.695112 3.369602 3.601652 2.521465 17 S 3.961590 3.482034 2.233498 2.939091 2.529756 18 O 3.452956 2.153106 3.502900 2.474517 2.918376 19 O 5.361438 4.806439 2.814287 4.310529 3.717141 11 12 13 14 15 11 C 0.000000 12 C 3.025465 0.000000 13 H 1.068398 3.913733 0.000000 14 H 1.068427 2.941115 1.851602 0.000000 15 H 2.459836 1.083583 3.420481 2.060519 0.000000 16 H 3.794333 1.064933 4.623746 3.514507 1.566629 17 S 4.404188 3.860717 5.019165 5.027786 4.386206 18 O 3.796603 4.383614 4.196538 4.591242 4.620453 19 O 5.765156 4.865884 6.437708 6.288021 5.447403 16 17 18 19 16 H 0.000000 17 S 4.822686 0.000000 18 O 5.436969 1.537127 0.000000 19 O 5.718442 1.461756 2.686911 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 0.096582 -0.000415 1.817313 2 6 0 0.443247 0.846931 0.600078 3 6 0 -0.444272 -1.451473 -0.112908 4 6 0 -0.414884 -1.325730 1.402291 5 1 0 -0.646042 0.518755 2.461597 6 1 0 -1.425284 -1.499482 1.831786 7 1 0 -0.823297 -2.456240 -0.422592 8 1 0 0.828675 1.855124 0.921114 9 6 0 -1.337440 -0.346753 -0.655878 10 6 0 -0.819460 1.005992 -0.236455 11 6 0 -2.769648 -0.580629 -0.857676 12 6 0 -1.729642 2.133307 -0.017213 13 1 0 -3.229080 -1.455597 -0.451685 14 1 0 -3.350785 0.118803 -1.418578 15 1 0 -2.441425 1.856151 -0.785784 16 1 0 -2.266464 3.010713 0.258582 17 16 0 1.540510 0.095030 -0.255268 18 8 0 0.958379 -1.270035 -0.655865 19 8 0 2.861450 0.625525 -0.587568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7039836 0.9499768 0.8309557 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 349.9637564693 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003744 0.006469 0.003569 Ang= 0.95 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) = 0.268888806358 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0079 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 -0.004586917 0.074949070 0.097213001 2 6 -0.069127328 -0.121498157 0.053334320 3 6 -0.010701159 0.038142951 -0.008739742 4 6 0.050132224 -0.112041175 0.005816034 5 1 -0.007883077 0.000044142 -0.036070349 6 1 -0.014580374 0.021673021 -0.026651915 7 1 0.006701572 -0.001048285 -0.008021754 8 1 -0.003440663 -0.007689959 0.003800184 9 6 -0.035311337 -0.024757037 0.087883347 10 6 -0.032894010 -0.095906894 0.045785168 11 6 0.033184690 -0.004898054 -0.115300626 12 6 0.021980190 0.133075587 -0.026439472 13 1 0.007097592 0.009096932 0.002733823 14 1 -0.004800373 -0.004642619 0.001260432 15 1 0.003731800 -0.003182947 0.030453428 16 1 -0.005176947 -0.008289713 -0.040863665 17 16 0.134213929 0.094272724 -0.160225923 18 8 -0.046609264 0.025457356 0.067770681 19 8 -0.021930549 -0.012756943 0.026263028 ------------------------------------------------------------------- Cartesian Forces: Max 0.160225923 RMS 0.055672183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148250110 RMS 0.027663484 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.74D-02 DEPred=-9.42D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6849D-01 Trust test= 1.03D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06675861 RMS(Int)= 0.01283529 Iteration 2 RMS(Cart)= 0.01926321 RMS(Int)= 0.00081079 Iteration 3 RMS(Cart)= 0.00009162 RMS(Int)= 0.00080749 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87824 -0.00508 -0.01184 0.00000 -0.01208 2.86616 R2 2.79673 -0.06793 -0.16245 0.00000 -0.16249 2.63424 R3 2.10102 -0.01256 -0.03025 0.00000 -0.03025 2.07077 R4 2.12800 0.00451 0.01919 0.00000 0.01919 2.14718 R5 2.87805 -0.00362 -0.01218 0.00000 -0.01252 2.86553 R6 2.98849 0.14825 0.20865 0.00000 0.20933 3.19782 R7 2.87369 -0.00141 -0.02094 0.00000 -0.02073 2.85296 R8 2.11203 -0.00568 -0.01276 0.00000 -0.01276 2.09927 R9 2.87398 0.00028 -0.02034 0.00000 -0.02086 2.85313 R10 2.86289 -0.02097 -0.04254 0.00000 -0.04244 2.82045 R11 2.10054 -0.01268 -0.03122 0.00000 -0.03122 2.06932 R12 2.84975 -0.01174 -0.05641 0.00000 -0.05759 2.79216 R13 2.76872 -0.11614 -0.28292 0.00000 -0.28292 2.48580 R14 2.76917 -0.12162 -0.28203 0.00000 -0.28203 2.48714 R15 2.01898 0.00010 -0.00605 0.00000 -0.00605 2.01293 R16 2.01904 0.00026 -0.00594 0.00000 -0.00594 2.01309 R17 2.04768 0.02549 0.05134 0.00000 0.05134 2.09901 R18 2.01243 -0.00885 -0.01915 0.00000 -0.01915 1.99328 R19 2.90475 0.04072 0.05360 0.00000 0.05478 2.95953 R20 2.76232 -0.03222 -0.02965 0.00000 -0.02965 2.73267 A1 1.93130 0.01259 0.02726 0.00000 0.02677 1.95807 A2 1.93410 0.00976 0.04683 0.00000 0.04518 1.97927 A3 1.92819 0.00051 0.00774 0.00000 0.00467 1.93286 A4 1.92639 0.00944 0.01749 0.00000 0.01744 1.94383 A5 1.88427 -0.01614 -0.03868 0.00000 -0.03780 1.84646 A6 1.90251 -0.00077 -0.00203 0.00000 -0.00287 1.89963 A7 1.92502 0.00552 0.01470 0.00000 0.01435 1.93937 A8 1.92026 -0.00186 0.00517 0.00000 0.00540 1.92566 A9 1.90480 0.00348 0.00256 0.00000 0.00199 1.90679 A10 1.93583 0.01520 0.03632 0.00000 0.03616 1.97198 A11 1.88285 -0.02389 -0.04139 0.00000 -0.04023 1.84262 A12 1.90636 0.00727 0.00566 0.00000 0.00515 1.91151 A13 1.93364 0.01101 0.03201 0.00000 0.03194 1.96558 A14 1.89900 -0.01943 -0.03736 0.00000 -0.03674 1.86226 A15 1.90582 0.01012 0.00448 0.00000 0.00390 1.90973 A16 1.93921 0.01950 0.04312 0.00000 0.04279 1.98200 A17 1.92385 -0.00535 -0.00095 0.00000 -0.00473 1.91912 A18 1.93318 0.01146 0.04505 0.00000 0.04282 1.97600 A19 1.92898 0.00886 0.02264 0.00000 0.02200 1.95097 A20 2.10285 -0.00761 -0.01937 0.00000 -0.01947 2.08338 A21 2.11444 0.00007 0.00381 0.00000 0.00463 2.11907 A22 1.92182 0.00185 0.00831 0.00000 0.00774 1.92956 A23 2.10963 -0.00435 -0.00580 0.00000 -0.00556 2.10407 A24 2.11572 0.00395 0.00637 0.00000 0.00672 2.12244 A25 2.09294 0.00123 -0.00291 0.00000 -0.00300 2.08994 A26 2.09382 0.00149 -0.00115 0.00000 -0.00125 2.09257 A27 2.09637 -0.00275 0.00396 0.00000 0.00386 2.10024 A28 1.67610 0.05010 0.15564 0.00000 0.15564 1.83174 A29 1.63414 0.01555 0.07171 0.00000 0.07171 1.70585 A30 1.87593 -0.05162 -0.08345 0.00000 -0.08201 1.79392 A31 2.18634 0.00208 -0.00186 0.00000 -0.00258 2.18375 A32 2.22091 0.04953 0.08531 0.00000 0.08459 2.30550 A33 1.94291 0.02868 0.05050 0.00000 0.05139 1.99431 A34 3.31024 0.06565 0.22735 0.00000 0.22735 3.53759 A35 3.15788 0.00769 0.03258 0.00000 0.03258 3.19046 D1 3.13843 -0.00020 -0.00523 0.00000 -0.00428 3.13415 D2 1.03320 -0.00252 -0.00971 0.00000 -0.00827 1.02493 D3 -1.03386 0.00290 0.01068 0.00000 0.01161 -1.02225 D4 0.99329 -0.01641 -0.06421 0.00000 -0.06517 0.92812 D5 -1.11194 -0.01873 -0.06869 0.00000 -0.06915 -1.18109 D6 3.10418 -0.01331 -0.04830 0.00000 -0.04927 3.05491 D7 -0.00028 0.00262 -0.00239 0.00000 -0.00282 -0.00310 D8 -2.15014 -0.02177 -0.08729 0.00000 -0.08727 -2.23740 D9 2.14829 0.02411 0.07986 0.00000 0.07951 2.22780 D10 -0.00157 -0.00028 -0.00504 0.00000 -0.00493 -0.00650 D11 -1.02854 0.00890 0.02105 0.00000 0.02035 -1.00819 D12 1.58159 0.01295 0.03915 0.00000 0.03895 1.62054 D13 -3.13463 0.00412 0.01482 0.00000 0.01433 -3.12030 D14 -0.52450 0.00816 0.03292 0.00000 0.03293 -0.49157 D15 1.03705 0.00073 -0.00228 0.00000 -0.00288 1.03417 D16 -2.63600 0.00477 0.01582 0.00000 0.01571 -2.62028 D17 1.02282 -0.01389 -0.03061 0.00000 -0.03068 0.99213 D18 -2.11735 -0.01080 -0.02775 0.00000 -0.02759 -2.14494 D19 3.13746 -0.00390 -0.00717 0.00000 -0.00753 3.12993 D20 -0.00271 -0.00081 -0.00431 0.00000 -0.00444 -0.00715 D21 -1.03133 0.00397 0.01574 0.00000 0.01502 -1.01630 D22 2.11169 0.00706 0.01859 0.00000 0.01811 2.12981 D23 3.13374 -0.00294 -0.01467 0.00000 -0.01585 3.11790 D24 -1.00495 0.01195 0.04304 0.00000 0.04427 -0.96068 D25 -1.02883 0.00452 0.02073 0.00000 0.01902 -1.00981 D26 1.11566 0.01941 0.07845 0.00000 0.07914 1.19480 D27 1.04079 0.00700 0.00536 0.00000 0.00385 1.04465 D28 -3.09790 0.02189 0.06308 0.00000 0.06397 -3.03393 D29 1.02120 -0.01167 -0.03397 0.00000 -0.03283 0.98837 D30 -1.58735 -0.01452 -0.04891 0.00000 -0.04816 -1.63551 D31 -3.14001 -0.00159 0.00411 0.00000 0.00473 -3.13529 D32 0.53462 -0.00443 -0.01083 0.00000 -0.01060 0.52403 D33 -1.04876 -0.01234 -0.01935 0.00000 -0.01853 -1.06729 D34 2.62587 -0.01518 -0.03430 0.00000 -0.03385 2.59202 D35 -1.02026 0.01543 0.03787 0.00000 0.03774 -0.98253 D36 -3.13574 0.00436 0.01283 0.00000 0.01323 -3.12250 D37 1.03497 -0.00334 -0.00622 0.00000 -0.00549 1.02948 D38 0.00269 -0.00181 0.00382 0.00000 0.00423 0.00692 D39 -2.60528 -0.00292 -0.00996 0.00000 -0.01025 -2.61553 D40 2.60715 -0.00164 0.01057 0.00000 0.01156 2.61871 D41 -0.00083 -0.00275 -0.00321 0.00000 -0.00292 -0.00374 D42 0.20686 -0.00751 -0.02969 0.00000 -0.02972 0.17714 D43 -2.92416 -0.00295 -0.00853 0.00000 -0.00856 -2.93272 D44 -2.34508 -0.01292 -0.05076 0.00000 -0.05073 -2.39581 D45 0.80709 -0.00837 -0.02960 0.00000 -0.02958 0.77752 D46 -3.14109 0.00310 0.00850 0.00000 0.00835 -3.13274 D47 -0.58964 0.00656 0.02857 0.00000 0.02871 -0.56093 D48 -3.12530 0.00769 0.03258 0.00000 0.03258 -3.09273 D49 -0.00176 -0.00069 -0.00533 0.00000 -0.00513 -0.00689 D50 3.13837 -0.00392 -0.00825 0.00000 -0.00865 3.12973 Item Value Threshold Converged? Maximum Force 0.148250 0.000450 NO RMS Force 0.027663 0.000300 NO Maximum Displacement 0.443915 0.001800 NO RMS Displacement 0.080695 0.001200 NO Predicted change in Energy=-1.325937D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077856 0.751044 -0.713003 2 6 0 1.568119 0.470561 -0.684029 3 6 0 0.970260 2.751383 0.339189 4 6 0 -0.235377 1.990867 -0.158114 5 1 0 -0.523360 -0.042307 -0.254827 6 1 0 -1.015531 1.874089 0.601378 7 1 0 0.712479 3.747715 0.757447 8 1 0 1.806963 -0.545898 -1.132140 9 6 0 1.628904 1.848277 1.354133 10 6 0 1.971384 0.532175 0.776437 11 6 0 1.326629 1.980393 2.627522 12 6 0 1.992176 -0.559418 1.511426 13 1 0 0.510839 2.601925 2.915315 14 1 0 1.915779 1.489290 3.366811 15 1 0 2.309028 -0.219587 2.520329 16 1 0 1.938050 -1.591997 1.719875 17 16 0 2.370816 1.692260 -1.536509 18 8 0 1.910439 2.992416 -0.794641 19 8 0 3.245103 1.480141 -2.668648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516704 0.000000 3 C 2.429989 2.570323 0.000000 4 C 1.393979 2.416716 1.509720 0.000000 5 H 1.095806 2.195798 3.223113 2.055744 0.000000 6 H 2.045562 3.208958 2.186722 1.095037 2.155897 7 H 3.397794 3.680993 1.110886 2.196178 4.112938 8 H 2.201714 1.136239 3.706338 3.399273 2.540411 9 C 2.807618 2.460874 1.509809 2.404738 3.285619 10 C 2.419045 1.516371 2.473523 2.805523 2.759942 11 C 3.772246 3.647504 2.440880 3.193704 3.977651 12 C 3.214034 2.461850 3.657848 3.775356 3.116885 13 H 4.096086 4.314607 2.621036 3.221210 4.255741 14 H 4.535178 4.191417 3.413704 4.159825 4.627250 15 H 4.046565 3.360530 3.921267 4.305132 3.969299 16 H 3.856041 3.189004 4.659169 4.592117 3.515611 17 S 2.611841 1.692216 2.569347 2.963340 3.609388 18 O 2.896337 2.547385 1.492516 2.452100 3.927380 19 O 3.793096 2.787515 3.979705 4.321731 4.727122 6 7 8 9 10 6 H 0.000000 7 H 2.553595 0.000000 8 H 4.102182 4.817006 0.000000 9 C 2.749608 2.191742 3.456202 0.000000 10 C 3.279182 3.453244 2.198168 1.477548 0.000000 11 C 3.098754 2.645333 4.554990 1.315426 2.437121 12 C 3.974474 4.556040 2.650081 2.440021 1.316137 13 H 2.865982 2.451507 5.288726 2.062849 3.315396 14 H 4.048242 3.654749 4.939068 2.064471 2.762100 15 H 4.372476 4.625603 3.701227 2.469543 1.928810 16 H 4.689182 5.562446 3.040640 3.473445 2.324498 17 S 4.008862 3.498173 2.343245 2.988409 2.618218 18 O 3.429406 2.101086 3.555879 2.450621 2.919723 19 O 5.385282 4.826407 2.921290 4.350906 3.793364 11 12 13 14 15 11 C 0.000000 12 C 2.852940 0.000000 13 H 1.065195 3.762892 0.000000 14 H 1.065282 2.765049 1.848151 0.000000 15 H 2.411744 1.110750 3.369040 1.947162 0.000000 16 H 3.736258 1.054798 4.588571 3.493883 1.631521 17 S 4.302617 3.808324 4.909760 4.928570 4.485188 18 O 3.616107 4.235582 3.984361 4.424601 4.633019 19 O 5.655105 4.816912 6.317851 6.180125 5.539927 16 17 18 19 16 H 0.000000 17 S 4.645177 0.000000 18 O 5.228804 1.566116 0.000000 19 O 5.514122 1.446067 2.753217 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 -0.033557 0.020402 1.796040 2 6 0 0.383584 0.876608 0.615660 3 6 0 -0.494654 -1.431437 -0.097211 4 6 0 -0.505945 -1.229522 1.398904 5 1 0 -0.752481 0.514197 2.459445 6 1 0 -1.483824 -1.421058 1.852966 7 1 0 -0.850235 -2.438871 -0.401689 8 1 0 0.758708 1.894267 0.954321 9 6 0 -1.345617 -0.319862 -0.662706 10 6 0 -0.851612 1.011195 -0.253569 11 6 0 -2.622948 -0.537043 -0.889877 12 6 0 -1.666946 2.033465 -0.103863 13 1 0 -3.080166 -1.428167 -0.527263 14 1 0 -3.187604 0.163957 -1.459604 15 1 0 -2.472130 1.869672 -0.851270 16 1 0 -2.004558 2.961166 0.267604 17 16 0 1.589191 0.063812 -0.250058 18 8 0 0.901207 -1.296769 -0.608133 19 8 0 2.907718 0.586894 -0.531098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7662865 0.9626403 0.8512609 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 353.1908244088 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.007970 0.013252 0.006951 Ang= 1.94 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) = 0.155996512124 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 1.0045 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 0.012636082 0.030231634 0.060879226 2 6 -0.036047173 -0.075311616 0.005278096 3 6 -0.006188313 0.042470839 -0.027433116 4 6 0.024014386 -0.058407431 0.017501709 5 1 -0.009178130 -0.010738228 -0.033298046 6 1 -0.019500720 0.025115688 -0.016313659 7 1 0.003654705 0.000859070 -0.004759176 8 1 -0.003597360 0.004825429 0.005582247 9 6 -0.003998593 -0.009231507 -0.029470418 10 6 -0.019779858 -0.008645247 -0.042690102 11 6 0.005072651 0.012940152 0.023534147 12 6 0.030575971 0.007348275 0.055159972 13 1 0.001147611 0.013125160 0.013413011 14 1 -0.004389129 -0.007557135 0.013900649 15 1 -0.001454985 -0.010170824 0.016526478 16 1 -0.002704485 -0.008129370 -0.030008733 17 16 0.086195180 0.051128721 -0.102351867 18 8 -0.037582189 0.013999872 0.052929643 19 8 -0.018875649 -0.013853482 0.021619938 ------------------------------------------------------------------- Cartesian Forces: Max 0.102351867 RMS 0.031710139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077810351 RMS 0.015995204 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.00500 0.00557 Eigenvalues --- 0.00678 0.00973 0.01436 0.01764 0.02820 Eigenvalues --- 0.02963 0.03890 0.05326 0.05512 0.05682 Eigenvalues --- 0.06840 0.06998 0.09246 0.09560 0.10230 Eigenvalues --- 0.11167 0.11897 0.12763 0.15736 0.16000 Eigenvalues --- 0.16025 0.16722 0.19868 0.21298 0.21831 Eigenvalues --- 0.23983 0.25874 0.27606 0.27988 0.28131 Eigenvalues --- 0.28475 0.28736 0.29771 0.29845 0.31449 Eigenvalues --- 0.31455 0.31537 0.31582 0.36756 0.37142 Eigenvalues --- 0.37230 0.37230 0.46550 0.59336 0.64652 Eigenvalues --- 0.87446 RFO step: Lambda=-9.71213184D-02 EMin= 2.36450600D-03 Quartic linear search produced a step of 0.20267. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.10281897 RMS(Int)= 0.01712430 Iteration 2 RMS(Cart)= 0.02946624 RMS(Int)= 0.00231067 Iteration 3 RMS(Cart)= 0.00164501 RMS(Int)= 0.00166599 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00166598 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00166598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86616 -0.00229 -0.00245 -0.00970 -0.01191 2.85424 R2 2.63424 -0.00857 -0.03293 -0.03815 -0.07052 2.56372 R3 2.07077 -0.00111 -0.00613 -0.00353 -0.00966 2.06112 R4 2.14718 -0.00727 0.00389 -0.01721 -0.01332 2.13386 R5 2.86553 0.01041 -0.00254 0.02860 0.02587 2.89139 R6 3.19782 0.07781 0.04243 0.12363 0.16669 3.36452 R7 2.85296 0.00809 -0.00420 0.01324 0.00927 2.86223 R8 2.09927 -0.00187 -0.00259 -0.00492 -0.00751 2.09176 R9 2.85313 0.02158 -0.00423 0.05459 0.04980 2.90292 R10 2.82045 -0.02010 -0.00860 -0.05758 -0.06650 2.75395 R11 2.06932 -0.00010 -0.00633 -0.00108 -0.00740 2.06192 R12 2.79216 0.03337 -0.01167 0.08620 0.07347 2.86563 R13 2.48580 0.05066 -0.05734 0.13115 0.07381 2.55961 R14 2.48714 0.03278 -0.05716 0.08403 0.02687 2.51401 R15 2.01293 0.01040 -0.00123 0.02214 0.02091 2.03383 R16 2.01309 0.01070 -0.00120 0.02278 0.02158 2.03467 R17 2.09901 0.01148 0.01040 0.02682 0.03723 2.13624 R18 1.99328 0.00217 -0.00388 0.00396 0.00008 1.99336 R19 2.95953 0.03437 0.01110 0.05287 0.06436 3.02389 R20 2.73267 -0.02631 -0.00601 -0.02997 -0.03598 2.69669 A1 1.95807 0.00957 0.00543 0.03140 0.03565 1.99372 A2 1.97927 0.00487 0.00916 0.05146 0.05334 2.03262 A3 1.93286 0.00659 0.00095 0.06036 0.05317 1.98603 A4 1.94383 0.00603 0.00353 0.02100 0.02402 1.96785 A5 1.84646 -0.00574 -0.00766 -0.02110 -0.02788 1.81859 A6 1.89963 -0.00149 -0.00058 0.00044 0.00005 1.89969 A7 1.93937 0.00226 0.00291 0.01729 0.01977 1.95914 A8 1.92566 -0.00283 0.00109 -0.01657 -0.01544 1.91022 A9 1.90679 0.00161 0.00040 -0.00148 -0.00135 1.90545 A10 1.97198 0.00894 0.00733 0.03442 0.04075 2.01274 A11 1.84262 -0.00889 -0.00815 -0.01914 -0.02610 1.81652 A12 1.91151 0.00108 0.00104 -0.00384 -0.00347 1.90805 A13 1.96558 0.00594 0.00647 0.03507 0.04067 2.00625 A14 1.86226 -0.01029 -0.00745 -0.03612 -0.04267 1.81960 A15 1.90973 0.00349 0.00079 -0.01119 -0.01075 1.89897 A16 1.98200 0.00659 0.00867 0.01778 0.02576 2.00776 A17 1.91912 0.00628 -0.00096 0.06381 0.05544 1.97457 A18 1.97600 0.00686 0.00868 0.05339 0.05515 2.03114 A19 1.95097 -0.00307 0.00446 -0.01087 -0.00733 1.94364 A20 2.08338 -0.00338 -0.00395 -0.00173 -0.00707 2.07631 A21 2.11907 0.00980 0.00094 0.04689 0.04784 2.16691 A22 1.92956 -0.00018 0.00157 0.00207 0.00298 1.93254 A23 2.10407 -0.00514 -0.00113 -0.00442 -0.00733 2.09674 A24 2.12244 0.00911 0.00136 0.04102 0.04181 2.16425 A25 2.08994 0.00722 -0.00061 0.02833 0.02761 2.11755 A26 2.09257 0.00607 -0.00025 0.02376 0.02339 2.11596 A27 2.10024 -0.01337 0.00078 -0.05275 -0.05208 2.04816 A28 1.83174 0.04153 0.03154 0.20947 0.24102 2.07276 A29 1.70585 0.00963 0.01453 0.08801 0.10254 1.80839 A30 1.79392 -0.02694 -0.01662 -0.05554 -0.07091 1.72301 A31 2.18375 -0.01110 -0.00052 -0.04376 -0.04493 2.13882 A32 2.30550 0.03802 0.01714 0.09924 0.11567 2.42117 A33 1.99431 0.02384 0.01042 0.06889 0.07944 2.07375 A34 3.53759 0.05117 0.04608 0.29748 0.34356 3.88115 A35 3.19046 0.00616 0.00660 0.05032 0.05693 3.24739 D1 3.13415 0.00556 -0.00087 0.02869 0.02862 -3.12042 D2 1.02493 0.00300 -0.00168 0.00908 0.00888 1.03381 D3 -1.02225 0.00490 0.00235 0.02177 0.02486 -0.99739 D4 0.92812 -0.01549 -0.01321 -0.12266 -0.13731 0.79081 D5 -1.18109 -0.01805 -0.01402 -0.14226 -0.15705 -1.33814 D6 3.05491 -0.01615 -0.00999 -0.12957 -0.14108 2.91383 D7 -0.00310 0.00064 -0.00057 -0.00369 -0.00459 -0.00769 D8 -2.23740 -0.01919 -0.01769 -0.14367 -0.16347 -2.40087 D9 2.22780 0.02013 0.01612 0.13926 0.15720 2.38500 D10 -0.00650 0.00030 -0.00100 -0.00072 -0.00168 -0.00818 D11 -1.00819 0.00339 0.00412 0.00930 0.01219 -0.99600 D12 1.62054 0.01334 0.00789 0.09346 0.10000 1.72054 D13 -3.12030 -0.00163 0.00290 -0.01274 -0.01039 -3.13069 D14 -0.49157 0.00832 0.00667 0.07142 0.07742 -0.41415 D15 1.03417 -0.00064 -0.00058 -0.00223 -0.00298 1.03119 D16 -2.62028 0.00932 0.00318 0.08193 0.08483 -2.53546 D17 0.99213 -0.00862 -0.00622 -0.03033 -0.03627 0.95586 D18 -2.14494 -0.00510 -0.00559 -0.01807 -0.02378 -2.16873 D19 3.12993 -0.00391 -0.00153 -0.01453 -0.01631 3.11361 D20 -0.00715 -0.00039 -0.00090 -0.00227 -0.00382 -0.01097 D21 -1.01630 -0.00185 0.00304 -0.00468 -0.00258 -1.01888 D22 2.12981 0.00166 0.00367 0.00758 0.00991 2.13972 D23 3.11790 -0.00802 -0.00321 -0.05126 -0.05579 3.06211 D24 -0.96068 0.01217 0.00897 0.09799 0.10794 -0.85274 D25 -1.00981 -0.00127 0.00385 0.00042 0.00274 -1.00707 D26 1.19480 0.01892 0.01604 0.14967 0.16647 1.36126 D27 1.04465 -0.00149 0.00078 -0.02510 -0.02524 1.01941 D28 -3.03393 0.01870 0.01297 0.12415 0.13849 -2.89545 D29 0.98837 -0.00505 -0.00665 -0.01986 -0.02564 0.96272 D30 -1.63551 -0.01422 -0.00976 -0.09670 -0.10517 -1.74067 D31 -3.13529 0.00362 0.00096 0.03135 0.03288 -3.10241 D32 0.52403 -0.00555 -0.00215 -0.04548 -0.04665 0.47738 D33 -1.06729 -0.00322 -0.00375 0.00068 -0.00281 -1.07010 D34 2.59202 -0.01239 -0.00686 -0.07615 -0.08233 2.50969 D35 -0.98253 0.00923 0.00765 0.03754 0.04470 -0.93782 D36 -3.12250 0.00408 0.00268 0.02025 0.02346 -3.09904 D37 1.02948 0.00114 -0.00111 0.00621 0.00597 1.03545 D38 0.00692 -0.00046 0.00086 0.00564 0.00688 0.01380 D39 -2.61553 -0.00563 -0.00208 -0.06385 -0.06755 -2.68308 D40 2.61871 0.00435 0.00234 0.06731 0.07148 2.69019 D41 -0.00374 -0.00082 -0.00059 -0.00218 -0.00296 -0.00670 D42 0.17714 -0.00734 -0.00602 -0.05719 -0.06249 0.11464 D43 -2.93272 -0.00420 -0.00174 -0.03241 -0.03344 -2.96616 D44 -2.39581 -0.01302 -0.01028 -0.12233 -0.13332 -2.52913 D45 0.77752 -0.00989 -0.00599 -0.09755 -0.10426 0.67326 D46 -3.13274 0.00117 0.00169 0.00457 0.00541 -3.12732 D47 -0.56093 0.00886 0.00582 0.08465 0.09131 -0.46962 D48 -3.09273 0.00616 0.00660 0.05032 0.05693 -3.03580 D49 -0.00689 -0.00005 -0.00104 -0.00327 -0.00403 -0.01091 D50 3.12973 -0.00414 -0.00175 -0.01738 -0.02078 3.10894 Item Value Threshold Converged? Maximum Force 0.077810 0.000450 NO RMS Force 0.015995 0.000300 NO Maximum Displacement 0.656060 0.001800 NO RMS Displacement 0.120336 0.001200 NO Predicted change in Energy=-8.314669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080088 0.733574 -0.668219 2 6 0 1.560079 0.432185 -0.658192 3 6 0 0.928092 2.768904 0.337829 4 6 0 -0.244448 1.947389 -0.156497 5 1 0 -0.581933 -0.071081 -0.345917 6 1 0 -1.123238 1.919175 0.489623 7 1 0 0.678265 3.790381 0.683414 8 1 0 1.803871 -0.573961 -1.109086 9 6 0 1.593954 1.872637 1.392877 10 6 0 1.949880 0.514839 0.819071 11 6 0 1.338510 2.101195 2.703274 12 6 0 2.055949 -0.594996 1.544927 13 1 0 0.603389 2.823994 3.012292 14 1 0 1.901876 1.607053 3.476401 15 1 0 2.331695 -0.505991 2.637612 16 1 0 2.056508 -1.635683 1.372703 17 16 0 2.412965 1.708389 -1.560304 18 8 0 1.865146 2.980003 -0.758148 19 8 0 3.269909 1.425322 -2.665711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510400 0.000000 3 C 2.423595 2.617579 0.000000 4 C 1.356662 2.409120 1.514627 0.000000 5 H 1.090697 2.222388 3.288342 2.055236 0.000000 6 H 2.047985 3.275486 2.225542 1.091119 2.225366 7 H 3.395409 3.722228 1.106914 2.225639 4.190287 8 H 2.208039 1.129190 3.746371 3.385298 2.554873 9 C 2.799530 2.506577 1.536161 2.405383 3.396457 10 C 2.399166 1.530060 2.521201 2.796249 2.847907 11 C 3.849802 3.759540 2.491908 3.272262 4.207665 12 C 3.250714 2.480872 3.747662 3.827583 3.287583 13 H 4.264957 4.484245 2.694665 3.395363 4.589555 14 H 4.610830 4.311844 3.485511 4.233260 4.857526 15 H 4.187454 3.512533 4.240759 4.523564 4.192830 16 H 3.699321 2.940587 4.663118 4.524517 3.516106 17 S 2.681118 1.780426 2.632954 3.014903 3.689263 18 O 2.870708 2.567963 1.457326 2.424595 3.932842 19 O 3.826675 2.817795 4.038634 4.349645 4.738918 6 7 8 9 10 6 H 0.000000 7 H 2.604684 0.000000 8 H 4.164080 4.850518 0.000000 9 C 2.863767 2.240439 3.505670 0.000000 10 C 3.394812 3.516331 2.219143 1.516427 0.000000 11 C 3.315657 2.714610 4.680503 1.354486 2.537818 12 C 4.188312 4.676725 2.666041 2.515109 1.330358 13 H 3.188071 2.522535 5.474761 2.123395 3.457666 14 H 4.262579 3.750323 5.078693 2.122834 2.873437 15 H 4.736227 5.001153 3.784305 2.784151 2.120133 16 H 4.850528 5.640642 2.711154 3.538738 2.223201 17 S 4.092843 3.518259 2.404935 3.069044 2.701932 18 O 3.407746 2.035559 3.571774 2.434485 2.927770 19 O 5.431368 4.850439 2.927367 4.413734 3.836034 11 12 13 14 15 11 C 0.000000 12 C 3.020916 0.000000 13 H 1.076259 3.994069 0.000000 14 H 1.076700 2.933147 1.839133 0.000000 15 H 2.790725 1.130450 3.770441 2.313713 0.000000 16 H 4.031154 1.054842 4.968755 3.868436 1.718118 17 S 4.414391 3.882719 5.042596 5.063584 4.746849 18 O 3.609861 4.256899 3.979018 4.451713 4.888866 19 O 5.745703 4.825439 6.427000 6.295243 5.721489 16 17 18 19 16 H 0.000000 17 S 4.462332 0.000000 18 O 5.087407 1.600176 0.000000 19 O 5.210650 1.427026 2.833582 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 -0.043083 0.045084 1.792850 2 6 0 0.400226 0.896421 0.626655 3 6 0 -0.539645 -1.451758 -0.047450 4 6 0 -0.524751 -1.173504 1.441324 5 1 0 -0.630928 0.544919 2.563708 6 1 0 -1.420362 -1.456885 1.996406 7 1 0 -0.857320 -2.472326 -0.335169 8 1 0 0.816502 1.895466 0.948671 9 6 0 -1.396110 -0.317849 -0.630983 10 6 0 -0.858303 1.042467 -0.231166 11 6 0 -2.693552 -0.564147 -0.932004 12 6 0 -1.604329 2.140270 -0.141019 13 1 0 -3.159782 -1.499513 -0.674997 14 1 0 -3.282615 0.146265 -1.486624 15 1 0 -2.536871 2.217765 -0.775272 16 1 0 -1.532329 3.090297 0.311702 17 16 0 1.637112 0.008488 -0.296169 18 8 0 0.814566 -1.335834 -0.573258 19 8 0 2.931333 0.547872 -0.561613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6886165 0.9397318 0.8252664 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 349.9399514550 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.007689 -0.004569 0.012738 Ang= 1.78 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) = 0.811111170993E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0024 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 0.015967284 0.002282364 0.037266185 2 6 -0.015916677 -0.043543733 0.003174503 3 6 -0.001521539 0.015595727 -0.013559249 4 6 0.010073044 -0.022213321 0.028530404 5 1 -0.004369214 -0.009185708 -0.028829853 6 1 -0.012528191 0.022558427 -0.014700444 7 1 0.000097282 -0.001671300 0.000833757 8 1 -0.003450442 0.006479988 0.006094820 9 6 -0.016309066 -0.016444483 0.010840557 10 6 -0.019007815 0.010182225 -0.010430144 11 6 0.016952080 -0.001754149 -0.026118696 12 6 0.025400562 0.013164355 0.040442396 13 1 0.005988239 0.006290668 0.004276165 14 1 -0.006369600 -0.003988103 0.003853420 15 1 -0.008257709 0.000963654 -0.014413144 16 1 -0.001684986 -0.004590072 -0.017247440 17 16 0.046117637 0.035413184 -0.048765530 18 8 -0.018851693 0.004751842 0.026669336 19 8 -0.012329196 -0.014291565 0.012082958 ------------------------------------------------------------------- Cartesian Forces: Max 0.048765530 RMS 0.018883743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034947803 RMS 0.008421732 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.49D-02 DEPred=-8.31D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 8.4853D-01 2.3062D+00 Trust test= 9.01D-01 RLast= 7.69D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00251 0.00503 0.00545 Eigenvalues --- 0.00620 0.00854 0.01217 0.01405 0.02248 Eigenvalues --- 0.02787 0.03867 0.05129 0.05535 0.06700 Eigenvalues --- 0.06925 0.07193 0.09839 0.10321 0.10416 Eigenvalues --- 0.11076 0.12297 0.13153 0.15526 0.16000 Eigenvalues --- 0.16332 0.17400 0.19310 0.20276 0.22417 Eigenvalues --- 0.22847 0.27346 0.27637 0.27721 0.28035 Eigenvalues --- 0.28732 0.29110 0.29828 0.30948 0.31444 Eigenvalues --- 0.31512 0.31582 0.31954 0.36891 0.37226 Eigenvalues --- 0.37230 0.38417 0.42802 0.62419 0.64967 Eigenvalues --- 0.86943 RFO step: Lambda=-6.02771297D-02 EMin= 2.36781117D-03 Quartic linear search produced a step of 0.92387. Iteration 1 RMS(Cart)= 0.11732196 RMS(Int)= 0.03510225 Iteration 2 RMS(Cart)= 0.03698002 RMS(Int)= 0.00640023 Iteration 3 RMS(Cart)= 0.00177745 RMS(Int)= 0.00612741 Iteration 4 RMS(Cart)= 0.00000510 RMS(Int)= 0.00612741 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00612741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85424 -0.00565 -0.01101 -0.01824 -0.02766 2.82659 R2 2.56372 0.01225 -0.06515 0.09065 0.02953 2.59325 R3 2.06112 0.00091 -0.00892 0.00821 -0.00071 2.06040 R4 2.13386 -0.00895 -0.01231 -0.02853 -0.04084 2.09302 R5 2.89139 -0.00444 0.02390 -0.03896 -0.01549 2.87591 R6 3.36452 0.03495 0.15400 0.00392 0.15847 3.52299 R7 2.86223 0.00028 0.00857 -0.00936 0.00108 2.86331 R8 2.09176 -0.00130 -0.00693 -0.00167 -0.00860 2.08316 R9 2.90292 0.00186 0.04601 -0.02890 0.01536 2.91829 R10 2.75395 -0.00887 -0.06144 -0.00053 -0.06328 2.69066 R11 2.06192 0.00080 -0.00684 0.00626 -0.00058 2.06134 R12 2.86563 -0.00793 0.06788 -0.09454 -0.02953 2.83610 R13 2.55961 -0.02044 0.06819 -0.14288 -0.07469 2.48491 R14 2.51401 -0.00193 0.02483 -0.02577 -0.00094 2.51307 R15 2.03383 0.00136 0.01932 -0.00854 0.01078 2.04461 R16 2.03467 0.00126 0.01993 -0.00934 0.01060 2.04527 R17 2.13624 -0.01587 0.03439 -0.07880 -0.04440 2.09184 R18 1.99336 0.00734 0.00008 0.02645 0.02652 2.01989 R19 3.02389 0.01518 0.05946 0.00496 0.06304 3.08693 R20 2.69669 -0.01393 -0.03324 -0.00532 -0.03856 2.65812 A1 1.99372 0.00222 0.03294 -0.00134 0.02725 2.02097 A2 2.03262 0.00065 0.04928 0.02226 0.04116 2.07377 A3 1.98603 0.00689 0.04913 0.08808 0.10943 2.09547 A4 1.96785 0.00086 0.02219 0.00448 0.02447 1.99232 A5 1.81859 -0.00195 -0.02575 0.01063 -0.01261 1.80598 A6 1.89969 0.00272 0.00005 0.00393 0.00509 1.90478 A7 1.95914 0.00478 0.01827 0.02773 0.04344 2.00258 A8 1.91022 -0.00214 -0.01426 -0.01192 -0.02628 1.88394 A9 1.90545 -0.00439 -0.00124 -0.03571 -0.03654 1.86891 A10 2.01274 0.00139 0.03765 -0.00176 0.03225 2.04498 A11 1.81652 -0.00283 -0.02412 0.00788 -0.01308 1.80344 A12 1.90805 0.00414 -0.00320 0.00740 0.00344 1.91149 A13 2.00625 0.00500 0.03757 0.01368 0.04782 2.05407 A14 1.81960 -0.00413 -0.03942 0.00217 -0.03582 1.78378 A15 1.89897 -0.00361 -0.00994 -0.03207 -0.04146 1.85751 A16 2.00776 -0.00187 0.02380 -0.02143 -0.00004 2.00772 A17 1.97457 0.00829 0.05122 0.09913 0.12423 2.09880 A18 2.03114 0.00262 0.05095 0.02958 0.05161 2.08275 A19 1.94364 0.00228 -0.00677 0.02062 0.01156 1.95520 A20 2.07631 0.00161 -0.00653 0.03268 0.01939 2.09570 A21 2.16691 -0.00121 0.04420 -0.01485 0.02417 2.19108 A22 1.93254 0.00503 0.00275 0.03076 0.03229 1.96483 A23 2.09674 0.00158 -0.00677 0.03467 0.02021 2.11695 A24 2.16425 -0.00380 0.03863 -0.02852 0.00278 2.16703 A25 2.11755 0.00247 0.02551 0.00087 0.02625 2.14379 A26 2.11596 0.00303 0.02161 0.00756 0.02903 2.14500 A27 2.04816 -0.00554 -0.04812 -0.00824 -0.05649 1.99167 A28 2.07276 0.00796 0.22267 -0.05753 0.16514 2.23790 A29 1.80839 0.01214 0.09474 0.06440 0.15913 1.96753 A30 1.72301 -0.01255 -0.06551 -0.00203 -0.06619 1.65682 A31 2.13882 -0.01735 -0.04151 -0.07240 -0.11447 2.02436 A32 2.42117 0.02987 0.10687 0.07432 0.18009 2.60127 A33 2.07375 0.01034 0.07339 0.00782 0.08113 2.15487 A34 3.88115 0.02010 0.31740 0.00687 0.32427 4.20542 A35 3.24739 0.00237 0.05259 0.00484 0.05743 3.30482 D1 -3.12042 0.00185 0.02644 0.00068 0.02745 -3.09297 D2 1.03381 -0.00319 0.00821 -0.04260 -0.03198 1.00183 D3 -0.99739 0.00161 0.02296 -0.00873 0.01382 -0.98357 D4 0.79081 -0.01262 -0.12686 -0.16545 -0.29319 0.49762 D5 -1.33814 -0.01766 -0.14509 -0.20873 -0.35261 -1.69075 D6 2.91383 -0.01285 -0.13034 -0.17486 -0.30681 2.60702 D7 -0.00769 0.00065 -0.00424 0.01169 0.00721 -0.00048 D8 -2.40087 -0.01087 -0.15102 -0.12446 -0.28631 -2.68717 D9 2.38500 0.01200 0.14523 0.14526 0.30116 2.68616 D10 -0.00818 0.00048 -0.00155 0.00912 0.00765 -0.00053 D11 -0.99600 0.00091 0.01126 0.01506 0.02240 -0.97360 D12 1.72054 0.00623 0.09239 0.08947 0.17974 1.90028 D13 -3.13069 -0.00154 -0.00960 -0.01271 -0.02467 3.12782 D14 -0.41415 0.00377 0.07153 0.06171 0.13266 -0.28149 D15 1.03119 0.00106 -0.00276 0.00886 0.00637 1.03756 D16 -2.53546 0.00637 0.07837 0.08327 0.16371 -2.37175 D17 0.95586 -0.00193 -0.03351 0.00497 -0.02551 0.93035 D18 -2.16873 -0.00139 -0.02197 0.00928 -0.01332 -2.18205 D19 3.11361 -0.00046 -0.01507 0.00540 -0.00891 3.10470 D20 -0.01097 0.00007 -0.00353 0.00972 0.00328 -0.00770 D21 -1.01888 0.00123 -0.00238 0.00894 0.00518 -1.01370 D22 2.13972 0.00177 0.00916 0.01325 0.01737 2.15709 D23 3.06211 -0.00243 -0.05154 -0.00212 -0.05497 3.00714 D24 -0.85274 0.01187 0.09972 0.16800 0.26785 -0.58489 D25 -1.00707 0.00275 0.00253 0.02053 0.02047 -0.98660 D26 1.36126 0.01705 0.15379 0.19064 0.34329 1.70456 D27 1.01941 -0.00099 -0.02332 -0.00902 -0.03202 0.98738 D28 -2.89545 0.01331 0.12794 0.16109 0.29080 -2.60464 D29 0.96272 -0.00056 -0.02369 0.00233 -0.01882 0.94391 D30 -1.74067 -0.00593 -0.09716 -0.07494 -0.16907 -1.90974 D31 -3.10241 0.00237 0.03037 0.01527 0.04716 -3.05525 D32 0.47738 -0.00300 -0.04309 -0.06201 -0.10309 0.37429 D33 -1.07010 -0.00226 -0.00260 0.00428 0.00109 -1.06901 D34 2.50969 -0.00763 -0.07607 -0.07300 -0.14916 2.36053 D35 -0.93782 0.00175 0.04130 -0.01292 0.02548 -0.91235 D36 -3.09904 0.00030 0.02167 -0.01611 0.00656 -3.09248 D37 1.03545 -0.00134 0.00552 -0.01664 -0.00922 1.02623 D38 0.01380 -0.00022 0.00636 -0.00534 0.00159 0.01540 D39 -2.68308 -0.00748 -0.06241 -0.10245 -0.16641 -2.84949 D40 2.69019 0.00639 0.06604 0.09157 0.16000 2.85019 D41 -0.00670 -0.00087 -0.00273 -0.00553 -0.00800 -0.01470 D42 0.11464 -0.00387 -0.05774 -0.05847 -0.11448 0.00016 D43 -2.96616 -0.00283 -0.03089 -0.06205 -0.09122 -3.05738 D44 -2.52913 -0.01103 -0.12317 -0.15796 -0.28285 -2.81198 D45 0.67326 -0.00999 -0.09632 -0.16154 -0.25959 0.41366 D46 -3.12732 0.00021 0.00500 0.02335 0.02723 -3.10009 D47 -0.46962 0.00873 0.08436 0.12598 0.21147 -0.25815 D48 -3.03580 0.00237 0.05259 0.00484 0.05743 -2.97837 D49 -0.01091 -0.00012 -0.00372 0.00392 0.00078 -0.01013 D50 3.10894 -0.00179 -0.01920 -0.00444 -0.02852 3.08042 Item Value Threshold Converged? Maximum Force 0.034948 0.000450 NO RMS Force 0.008422 0.000300 NO Maximum Displacement 0.554318 0.001800 NO RMS Displacement 0.143803 0.001200 NO Predicted change in Energy=-6.020168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051653 0.699803 -0.640335 2 6 0 1.511928 0.378069 -0.602965 3 6 0 0.848778 2.762983 0.382701 4 6 0 -0.302779 1.925740 -0.135725 5 1 0 -0.667316 -0.119878 -0.639250 6 1 0 -1.303638 2.085566 0.267527 7 1 0 0.624194 3.801938 0.674828 8 1 0 1.773188 -0.596105 -1.060635 9 6 0 1.508018 1.847561 1.437330 10 6 0 1.865170 0.503977 0.871972 11 6 0 1.406685 2.136276 2.716195 12 6 0 2.141386 -0.567276 1.609976 13 1 0 0.872304 3.003348 3.081248 14 1 0 1.912646 1.571260 3.488304 15 1 0 2.375052 -0.612482 2.691041 16 1 0 2.305471 -1.499064 1.112637 17 16 0 2.454176 1.708524 -1.507193 18 8 0 1.810168 2.942432 -0.652113 19 8 0 3.293471 1.270660 -2.547594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495765 0.000000 3 C 2.436949 2.664417 0.000000 4 C 1.372289 2.430383 1.515198 0.000000 5 H 1.090319 2.235705 3.413768 2.137985 0.000000 6 H 2.140413 3.405982 2.259436 1.090813 2.468023 7 H 3.417704 3.760812 1.102363 2.244191 4.333064 8 H 2.195384 1.107581 3.771104 3.394820 2.521987 9 C 2.784787 2.514403 1.544292 2.399917 3.593756 10 C 2.369444 1.521864 2.524984 2.781523 3.014378 11 C 3.894337 3.757551 2.479762 3.331672 4.544307 12 C 3.322103 2.487368 3.777256 3.903402 3.626015 13 H 4.453085 4.568876 2.709334 3.590400 5.095790 14 H 4.611766 4.280509 3.492390 4.262317 5.152946 15 H 4.268295 3.546357 4.364827 4.648006 4.537565 16 H 3.603834 2.663950 4.562872 4.482261 3.716009 17 S 2.746102 1.864287 2.694603 3.086893 3.720227 18 O 2.849895 2.582115 1.423837 2.401014 3.939015 19 O 3.804326 2.784277 4.097582 4.379414 4.611205 6 7 8 9 10 6 H 0.000000 7 H 2.613113 0.000000 8 H 4.292113 4.865676 0.000000 9 C 3.054585 2.276432 3.504518 0.000000 10 C 3.592787 3.529226 2.225671 1.500802 0.000000 11 C 3.652998 2.748437 4.675968 1.314960 2.505148 12 C 4.550596 4.718729 2.696027 2.502479 1.329860 13 H 3.673428 2.547580 5.560832 2.107710 3.480451 14 H 4.580654 3.814667 5.040810 2.108687 2.826047 15 H 5.165815 5.159237 3.799681 2.894020 2.194419 16 H 5.156496 5.578440 2.412835 3.455613 2.064935 17 S 4.172883 3.534463 2.444274 3.095927 2.730986 18 O 3.357938 1.976375 3.562233 2.378194 2.876095 19 O 5.451824 4.890441 2.829685 4.404575 3.784347 11 12 13 14 15 11 C 0.000000 12 C 3.012092 0.000000 13 H 1.081961 4.065042 0.000000 14 H 1.082308 2.855481 1.816282 0.000000 15 H 2.914453 1.106953 3.935065 2.370269 0.000000 16 H 4.073685 1.068877 5.118702 3.901922 1.811692 17 S 4.372324 3.872189 5.023214 5.026638 4.797760 18 O 3.486859 4.188652 3.849842 4.362759 4.912554 19 O 5.658333 4.689424 6.367741 6.199121 5.642076 16 17 18 19 16 H 0.000000 17 S 4.144182 0.000000 18 O 4.804847 1.633536 0.000000 19 O 4.695190 1.406619 2.930505 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 -0.005735 -0.087920 1.819709 2 6 0 0.431219 0.839071 0.730181 3 6 0 -0.636911 -1.458586 -0.093825 4 6 0 -0.557335 -1.275148 1.408121 5 1 0 -0.272392 0.330726 2.790495 6 1 0 -1.263330 -1.804638 2.049279 7 1 0 -0.951500 -2.448098 -0.464101 8 1 0 0.916258 1.766780 1.091884 9 6 0 -1.444441 -0.227771 -0.560545 10 6 0 -0.838638 1.058286 -0.079435 11 6 0 -2.674255 -0.375265 -1.002045 12 6 0 -1.479560 2.223297 -0.057120 13 1 0 -3.165934 -1.337423 -1.058112 14 1 0 -3.254179 0.442136 -1.410623 15 1 0 -2.423322 2.495664 -0.567487 16 1 0 -0.987823 3.066118 0.379165 17 16 0 1.640791 -0.047060 -0.377643 18 8 0 0.663140 -1.325144 -0.658957 19 8 0 2.884799 0.583381 -0.560851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6200620 0.9490189 0.8343867 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 349.5768389067 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999146 -0.034958 -0.009227 0.020014 Ang= -4.74 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) = 0.264094987613E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0008 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 -0.005016086 0.021471465 0.028109699 2 6 -0.004975713 -0.012576742 0.000011136 3 6 -0.004999142 -0.005690301 -0.004433850 4 6 0.004881191 -0.032653000 0.010029039 5 1 0.002576408 0.002378750 -0.017077456 6 1 0.002099129 0.010335076 -0.013174349 7 1 -0.004094285 -0.001792715 0.006318753 8 1 -0.001873119 -0.000216923 0.003780571 9 6 -0.012893648 -0.011336510 -0.026804986 10 6 -0.007032540 0.016686900 -0.000080622 11 6 0.009222818 0.008490000 0.023788875 12 6 0.019541116 -0.002425126 0.008919586 13 1 0.003490527 0.001898369 0.001983885 14 1 -0.004704414 -0.001920705 0.002382942 15 1 -0.006936679 0.004769818 -0.014362632 16 1 -0.000662820 -0.011609980 0.001819246 17 16 0.007543783 0.029907474 -0.000143062 18 8 0.005440107 -0.000476744 -0.008284444 19 8 -0.001606633 -0.015239105 -0.002782330 ------------------------------------------------------------------- Cartesian Forces: Max 0.032653000 RMS 0.011610825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028624831 RMS 0.006040678 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.47D-02 DEPred=-6.02D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 1.4270D+00 3.6617D+00 Trust test= 9.09D-01 RLast= 1.22D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00251 0.00259 0.00487 0.00497 Eigenvalues --- 0.00537 0.00595 0.00820 0.01102 0.01654 Eigenvalues --- 0.02619 0.03808 0.04798 0.05301 0.06800 Eigenvalues --- 0.06910 0.07480 0.09793 0.09982 0.11481 Eigenvalues --- 0.12672 0.13125 0.13650 0.15148 0.16000 Eigenvalues --- 0.16373 0.17767 0.18798 0.20126 0.23544 Eigenvalues --- 0.24130 0.27305 0.27519 0.28132 0.28416 Eigenvalues --- 0.28939 0.29438 0.29833 0.31194 0.31445 Eigenvalues --- 0.31501 0.31585 0.33736 0.36933 0.37230 Eigenvalues --- 0.37239 0.38349 0.42763 0.64083 0.66161 Eigenvalues --- 0.87218 RFO step: Lambda=-3.30485569D-02 EMin= 2.35107924D-03 Quartic linear search produced a step of 0.41246. Iteration 1 RMS(Cart)= 0.10282162 RMS(Int)= 0.02224615 Iteration 2 RMS(Cart)= 0.01860084 RMS(Int)= 0.00527439 Iteration 3 RMS(Cart)= 0.00059266 RMS(Int)= 0.00523288 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00523288 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00523288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82659 -0.00106 -0.01141 -0.00256 -0.01240 2.81419 R2 2.59325 -0.02053 0.01218 -0.10219 -0.08535 2.50790 R3 2.06040 -0.00350 -0.00029 -0.01385 -0.01414 2.04626 R4 2.09302 -0.00181 -0.01684 0.00293 -0.01392 2.07911 R5 2.87591 -0.00314 -0.00639 -0.01130 -0.01829 2.85762 R6 3.52299 0.00830 0.06536 -0.00380 0.06107 3.58406 R7 2.86331 -0.00123 0.00044 -0.01429 -0.01131 2.85200 R8 2.08316 0.00082 -0.00355 0.00362 0.00007 2.08324 R9 2.91829 -0.00087 0.00634 -0.01145 -0.00635 2.91194 R10 2.69066 0.01089 -0.02610 0.05291 0.02588 2.71654 R11 2.06134 -0.00528 -0.00024 -0.02013 -0.02037 2.04097 R12 2.83610 -0.00368 -0.01218 -0.01868 -0.03327 2.80284 R13 2.48491 0.02862 -0.03081 0.08765 0.05684 2.54176 R14 2.51307 0.00793 -0.00039 -0.00027 -0.00066 2.51241 R15 2.04461 0.00047 0.00444 -0.00200 0.00244 2.04705 R16 2.04527 0.00050 0.00437 -0.00188 0.00249 2.04775 R17 2.09184 -0.01569 -0.01831 -0.03616 -0.05447 2.03737 R18 2.01989 0.00917 0.01094 0.02065 0.03159 2.05147 R19 3.08693 -0.00685 0.02600 -0.01475 0.00902 3.09595 R20 2.65812 0.00584 -0.01591 0.01373 -0.00218 2.65595 A1 2.02097 0.00236 0.01124 0.01225 0.01998 2.04095 A2 2.07377 -0.00160 0.01698 0.01474 0.00728 2.08105 A3 2.09547 0.00182 0.04514 0.02669 0.04881 2.14428 A4 1.99232 0.00129 0.01009 0.00264 0.01098 2.00330 A5 1.80598 0.00254 -0.00520 0.03288 0.02908 1.83506 A6 1.90478 -0.00142 0.00210 -0.01858 -0.01523 1.88955 A7 2.00258 -0.00023 0.01792 -0.00378 0.01143 2.01401 A8 1.88394 -0.00148 -0.01084 0.00034 -0.01095 1.87299 A9 1.86891 -0.00079 -0.01507 -0.01535 -0.02941 1.83949 A10 2.04498 -0.00046 0.01330 -0.01484 -0.00379 2.04119 A11 1.80344 0.00239 -0.00539 0.02108 0.01847 1.82192 A12 1.91149 -0.00072 0.00142 -0.00870 -0.00704 1.90445 A13 2.05407 -0.00193 0.01972 -0.02285 -0.00550 2.04856 A14 1.78378 -0.00017 -0.01477 0.02228 0.00732 1.79109 A15 1.85751 0.00090 -0.01710 0.00357 -0.01229 1.84522 A16 2.00772 0.00143 -0.00002 0.00876 0.00613 2.01385 A17 2.09880 0.00228 0.05124 0.02925 0.05712 2.15592 A18 2.08275 -0.00098 0.02129 0.01844 0.01455 2.09730 A19 1.95520 -0.00277 0.00477 -0.00842 -0.00584 1.94937 A20 2.09570 0.00482 0.00800 0.02695 0.02897 2.12467 A21 2.19108 -0.00127 0.00997 0.00263 0.00651 2.19758 A22 1.96483 0.00034 0.01332 -0.00186 0.01111 1.97594 A23 2.11695 0.00212 0.00833 0.01358 0.01645 2.13340 A24 2.16703 -0.00206 0.00115 -0.00049 -0.00499 2.16204 A25 2.14379 0.00138 0.01083 0.00263 0.01326 2.15706 A26 2.14500 0.00178 0.01197 0.00504 0.01682 2.16181 A27 1.99167 -0.00307 -0.02330 -0.00475 -0.02824 1.96342 A28 2.23790 -0.01066 0.06811 -0.13309 -0.06497 2.17292 A29 1.96753 -0.00086 0.06564 -0.07234 -0.00670 1.96082 A30 1.65682 -0.00140 -0.02730 0.00793 -0.02002 1.63680 A31 2.02436 -0.01824 -0.04721 -0.05831 -0.10466 1.91970 A32 2.60127 0.01955 0.07428 0.04947 0.12316 2.72443 A33 2.15487 -0.00267 0.03346 -0.03275 0.00048 2.15535 A34 4.20542 -0.01152 0.13375 -0.20543 -0.07168 4.13374 A35 3.30482 -0.00382 0.02369 -0.13018 -0.10649 3.19833 D1 -3.09297 -0.00022 0.01132 -0.01467 -0.00469 -3.09767 D2 1.00183 -0.00255 -0.01319 -0.03522 -0.04854 0.95330 D3 -0.98357 -0.00228 0.00570 -0.02601 -0.02254 -1.00611 D4 0.49762 -0.00655 -0.12093 -0.14318 -0.26289 0.23473 D5 -1.69075 -0.00889 -0.14544 -0.16374 -0.30674 -1.99749 D6 2.60702 -0.00862 -0.12655 -0.15452 -0.28074 2.32628 D7 -0.00048 0.00083 0.00297 0.01466 0.01750 0.01702 D8 -2.68717 -0.00512 -0.11809 -0.11806 -0.24515 -2.93232 D9 2.68616 0.00632 0.12422 0.14155 0.27414 2.96030 D10 -0.00053 0.00037 0.00315 0.00882 0.01149 0.01097 D11 -0.97360 0.00455 0.00924 0.05058 0.05758 -0.91601 D12 1.90028 0.00568 0.07414 0.09300 0.16661 2.06689 D13 3.12782 0.00121 -0.01018 0.02556 0.01361 3.14144 D14 -0.28149 0.00234 0.05472 0.06798 0.12264 -0.15884 D15 1.03756 0.00377 0.00263 0.03830 0.04104 1.07860 D16 -2.37175 0.00490 0.06752 0.08073 0.15007 -2.22168 D17 0.93035 -0.00085 -0.01052 0.00006 -0.00675 0.92360 D18 -2.18205 0.00032 -0.00549 0.01626 0.00815 -2.17389 D19 3.10470 -0.00111 -0.00368 -0.00821 -0.00962 3.09508 D20 -0.00770 0.00006 0.00135 0.00799 0.00528 -0.00242 D21 -1.01370 -0.00273 0.00214 -0.02175 -0.01914 -1.03285 D22 2.15709 -0.00156 0.00717 -0.00554 -0.00425 2.15284 D23 3.00714 0.00102 -0.02267 0.02649 0.00436 3.01150 D24 -0.58489 0.00781 0.11048 0.16096 0.26950 -0.31539 D25 -0.98660 0.00018 0.00844 0.00284 0.01048 -0.97612 D26 1.70456 0.00696 0.14160 0.13731 0.27561 1.98017 D27 0.98738 0.00207 -0.01321 0.01361 0.00252 0.98990 D28 -2.60464 0.00886 0.11994 0.14807 0.26766 -2.33699 D29 0.94391 -0.00196 -0.00776 -0.00511 -0.01130 0.93261 D30 -1.90974 -0.00429 -0.06973 -0.07695 -0.14546 -2.05520 D31 -3.05525 -0.00192 0.01945 -0.02396 -0.00405 -3.05930 D32 0.37429 -0.00425 -0.04252 -0.09580 -0.13821 0.23608 D33 -1.06901 -0.00256 0.00045 -0.00607 -0.00644 -1.07545 D34 2.36053 -0.00490 -0.06152 -0.07791 -0.14060 2.21993 D35 -0.91235 -0.00060 0.01051 -0.01175 -0.00424 -0.91659 D36 -3.09248 0.00041 0.00271 -0.00283 -0.00042 -3.09290 D37 1.02623 0.00227 -0.00380 0.01039 0.00785 1.03408 D38 0.01540 -0.00129 0.00066 -0.02539 -0.02449 -0.00909 D39 -2.84949 -0.00322 -0.06864 -0.07175 -0.13949 -2.98898 D40 2.85019 0.00238 0.06599 0.05580 0.12076 2.97095 D41 -0.01470 0.00045 -0.00330 0.00944 0.00576 -0.00895 D42 0.00016 -0.00189 -0.04722 -0.02325 -0.06935 -0.06919 D43 -3.05738 -0.00314 -0.03763 -0.06794 -0.10446 3.12135 D44 -2.81198 -0.00452 -0.11666 -0.10437 -0.22214 -3.03412 D45 0.41366 -0.00576 -0.10707 -0.14906 -0.25725 0.15641 D46 -3.10009 -0.00100 0.01123 -0.05445 -0.04331 3.13979 D47 -0.25815 0.00075 0.08722 -0.00680 0.08052 -0.17763 D48 -2.97837 -0.00382 0.02369 -0.13018 -0.10649 -3.08485 D49 -0.01013 0.00075 0.00032 0.00620 0.00640 -0.00374 D50 3.08042 -0.00342 -0.01176 -0.02780 -0.04498 3.03544 Item Value Threshold Converged? Maximum Force 0.028625 0.000450 NO RMS Force 0.006041 0.000300 NO Maximum Displacement 0.572733 0.001800 NO RMS Displacement 0.115711 0.001200 NO Predicted change in Energy=-2.915132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012913 0.719890 -0.654161 2 6 0 1.456475 0.362643 -0.575245 3 6 0 0.781500 2.724057 0.417683 4 6 0 -0.344064 1.894828 -0.150829 5 1 0 -0.704533 -0.038242 -0.942327 6 1 0 -1.370701 2.183564 0.019832 7 1 0 0.536876 3.753583 0.726751 8 1 0 1.719799 -0.598577 -1.041284 9 6 0 1.440744 1.807269 1.466189 10 6 0 1.816576 0.494344 0.887524 11 6 0 1.470147 2.131767 2.771168 12 6 0 2.246023 -0.537346 1.607793 13 1 0 1.096968 3.069757 3.164041 14 1 0 1.907844 1.505306 3.539419 15 1 0 2.513944 -0.484600 2.650767 16 1 0 2.418841 -1.522851 1.186573 17 16 0 2.451930 1.711491 -1.462256 18 8 0 1.775554 2.929474 -0.600235 19 8 0 3.253722 1.136974 -2.463455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489203 0.000000 3 C 2.399221 2.649108 0.000000 4 C 1.327122 2.402011 1.509212 0.000000 5 H 1.082836 2.228321 3.418804 2.119709 0.000000 6 H 2.123910 3.415083 2.254415 1.080036 2.511166 7 H 3.374129 3.746909 1.102401 2.236330 4.324911 8 H 2.191274 1.100217 3.748184 3.357008 2.490211 9 C 2.777946 2.500929 1.540931 2.409970 3.716057 10 C 2.383456 1.512188 2.502749 2.776310 3.160379 11 C 3.981182 3.785296 2.522684 3.447546 4.819566 12 C 3.418166 2.489783 3.768015 3.964438 3.931666 13 H 4.612560 4.630331 2.785948 3.800710 5.455943 14 H 4.668378 4.294167 3.535426 4.340593 5.412310 15 H 4.316075 3.499031 4.275922 4.656053 4.844394 16 H 3.769175 2.754131 4.616092 4.593780 4.061003 17 S 2.754105 1.896604 2.711051 3.093709 3.646251 18 O 2.827026 2.586708 1.437531 2.401091 3.882680 19 O 3.735016 2.719379 4.114811 4.343574 4.400312 6 7 8 9 10 6 H 0.000000 7 H 2.569736 0.000000 8 H 4.291557 4.844228 0.000000 9 C 3.183987 2.269776 3.486171 0.000000 10 C 3.710133 3.505156 2.219041 1.483198 0.000000 11 C 3.955117 2.771448 4.695945 1.345040 2.519778 12 C 4.796422 4.702073 2.701532 2.483092 1.329510 13 H 4.093992 2.592625 5.615100 2.143538 3.511853 14 H 4.857610 3.852973 5.044256 2.146542 2.839528 15 H 5.397349 5.056959 3.778214 2.794217 2.133935 16 H 5.427654 5.620853 2.511233 3.482034 2.126318 17 S 4.126978 3.553776 2.459602 3.099591 2.721505 18 O 3.292383 1.993582 3.555950 2.375195 2.853940 19 O 5.352322 4.940173 2.718018 4.379302 3.702354 11 12 13 14 15 11 C 0.000000 12 C 3.013236 0.000000 13 H 1.083252 4.093095 0.000000 14 H 1.083624 2.831602 1.801648 0.000000 15 H 2.819465 1.078127 3.860663 2.262031 0.000000 16 H 4.094777 1.085594 5.172019 3.868687 1.797464 17 S 4.366052 3.811150 5.008336 5.035404 4.663006 18 O 3.477926 4.137097 3.827522 4.379781 4.771806 19 O 5.618899 4.515957 6.328976 6.162917 5.415906 16 17 18 19 16 H 0.000000 17 S 4.180712 0.000000 18 O 4.840424 1.638307 0.000000 19 O 4.592864 1.405467 2.978192 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 0.092130 -0.325305 1.809522 2 6 0 0.462364 0.730098 0.826274 3 6 0 -0.695770 -1.436105 -0.165724 4 6 0 -0.499458 -1.412409 1.330479 5 1 0 0.147204 -0.104570 2.868189 6 1 0 -0.978612 -2.153980 1.952541 7 1 0 -1.067593 -2.375864 -0.606051 8 1 0 0.989127 1.595572 1.255169 9 6 0 -1.488176 -0.149649 -0.468362 10 6 0 -0.818781 1.050546 0.089597 11 6 0 -2.721476 -0.187846 -1.003756 12 6 0 -1.369376 2.260360 0.117719 13 1 0 -3.212395 -1.102528 -1.313257 14 1 0 -3.316146 0.693371 -1.213672 15 1 0 -2.279314 2.529204 -0.394233 16 1 0 -0.913062 3.107316 0.620666 17 16 0 1.609564 -0.042622 -0.471394 18 8 0 0.578269 -1.269633 -0.810400 19 8 0 2.810358 0.684045 -0.544792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5810503 0.9604148 0.8451062 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 349.6633920048 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998515 -0.050647 -0.018121 0.008570 Ang= -6.24 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) = 0.184225455547E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0001 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 0.003786731 -0.022277358 -0.005904654 2 6 -0.000715578 -0.006016588 0.000312415 3 6 0.002885915 -0.003327363 0.002797884 4 6 -0.009447179 0.018511188 0.014646192 5 1 0.001542530 -0.001138330 -0.008341364 6 1 -0.000090433 0.006827800 -0.004519110 7 1 -0.003056773 -0.001864086 0.004918944 8 1 -0.001139255 -0.003008255 0.002672860 9 6 -0.007643166 0.009720083 0.015774001 10 6 -0.002142504 0.003427388 -0.003654199 11 6 0.005038277 -0.000927176 -0.013656216 12 6 0.010789567 -0.009271155 0.000369516 13 1 0.000719321 -0.001289814 -0.001795060 14 1 -0.001735008 -0.000192106 -0.001980848 15 1 -0.002021794 0.000350231 0.001387071 16 1 -0.000071502 0.001713966 0.000910166 17 16 -0.002117104 0.025703362 0.011666493 18 8 0.004028641 -0.003690816 -0.008639746 19 8 0.001389314 -0.013250970 -0.006964345 ------------------------------------------------------------------- Cartesian Forces: Max 0.025703362 RMS 0.007781506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025899662 RMS 0.004557502 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.46D-02 DEPred=-2.92D-02 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0012D+00 Trust test= 8.43D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00246 0.00250 0.00436 0.00458 Eigenvalues --- 0.00469 0.00540 0.00665 0.01248 0.01395 Eigenvalues --- 0.02653 0.03725 0.04786 0.04927 0.05883 Eigenvalues --- 0.07134 0.07629 0.09412 0.10059 0.11664 Eigenvalues --- 0.12520 0.13207 0.15301 0.15935 0.16000 Eigenvalues --- 0.16501 0.17184 0.19008 0.19838 0.24392 Eigenvalues --- 0.24758 0.27064 0.27405 0.27662 0.28247 Eigenvalues --- 0.28896 0.29753 0.30061 0.31426 0.31467 Eigenvalues --- 0.31551 0.31581 0.36879 0.37183 0.37230 Eigenvalues --- 0.37348 0.40901 0.46275 0.63156 0.68169 Eigenvalues --- 0.87135 RFO step: Lambda=-1.51776234D-02 EMin= 2.39283070D-03 Quartic linear search produced a step of 0.41283. Iteration 1 RMS(Cart)= 0.10875280 RMS(Int)= 0.00948731 Iteration 2 RMS(Cart)= 0.00967146 RMS(Int)= 0.00327976 Iteration 3 RMS(Cart)= 0.00010694 RMS(Int)= 0.00327755 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00327755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00157 -0.00512 0.01247 0.00820 2.82238 R2 2.50790 0.02590 -0.03524 0.09545 0.06365 2.57155 R3 2.04626 0.00199 -0.00584 0.00654 0.00071 2.04697 R4 2.07911 0.00122 -0.00575 0.00862 0.00287 2.08198 R5 2.85762 0.00126 -0.00755 0.00327 -0.00484 2.85278 R6 3.58406 0.00370 0.02521 -0.00395 0.02063 3.60470 R7 2.85200 0.00062 -0.00467 0.00284 0.00027 2.85226 R8 2.08324 0.00032 0.00003 0.00188 0.00191 2.08515 R9 2.91194 -0.00241 -0.00262 -0.01330 -0.01695 2.89499 R10 2.71654 0.00657 0.01068 0.03021 0.04064 2.75718 R11 2.04097 0.00120 -0.00841 0.00345 -0.00495 2.03602 R12 2.80284 0.00731 -0.01373 0.02370 0.00787 2.81070 R13 2.54176 -0.01741 0.02347 -0.06065 -0.03719 2.50457 R14 2.51241 0.00985 -0.00027 0.03798 0.03771 2.55012 R15 2.04705 -0.00202 0.00101 -0.00693 -0.00593 2.04112 R16 2.04775 -0.00199 0.00103 -0.00682 -0.00579 2.04196 R17 2.03737 0.00086 -0.02249 0.00755 -0.01494 2.02243 R18 2.05147 -0.00192 0.01304 -0.00832 0.00472 2.05619 R19 3.09595 -0.00653 0.00372 -0.01519 -0.01271 3.08325 R20 2.65595 0.01117 -0.00090 0.01891 0.01801 2.67396 A1 2.04095 -0.00369 0.00825 -0.01437 -0.00870 2.03226 A2 2.08105 -0.00107 0.00301 -0.00558 -0.01518 2.06588 A3 2.14428 0.00499 0.02015 0.03311 0.04073 2.18500 A4 2.00330 -0.00207 0.00453 -0.00660 -0.00256 2.00074 A5 1.83506 0.00609 0.01201 0.04740 0.06029 1.89535 A6 1.88955 -0.00221 -0.00629 -0.02700 -0.03312 1.85643 A7 2.01401 -0.00063 0.00472 -0.01270 -0.01063 2.00338 A8 1.87299 0.00241 -0.00452 0.01763 0.01274 1.88573 A9 1.83949 -0.00405 -0.01214 -0.02276 -0.03324 1.80625 A10 2.04119 -0.00316 -0.00156 -0.01861 -0.02055 2.02065 A11 1.82192 0.00538 0.00763 0.03596 0.04568 1.86759 A12 1.90445 -0.00067 -0.00291 -0.01996 -0.02353 1.88091 A13 2.04856 -0.00152 -0.00227 -0.02671 -0.03068 2.01789 A14 1.79109 0.00218 0.00302 0.02841 0.03109 1.82218 A15 1.84522 -0.00255 -0.00507 -0.00023 -0.00356 1.84166 A16 2.01385 -0.00312 0.00253 -0.01275 -0.01238 2.00147 A17 2.15592 0.00483 0.02358 0.03382 0.04344 2.19936 A18 2.09730 -0.00142 0.00600 -0.00704 -0.01495 2.08235 A19 1.94937 0.00189 -0.00241 0.00999 0.00584 1.95521 A20 2.12467 -0.00049 0.01196 0.00136 0.00823 2.13290 A21 2.19758 -0.00106 0.00269 -0.00034 -0.00282 2.19476 A22 1.97594 -0.00091 0.00459 -0.00508 -0.00077 1.97517 A23 2.13340 -0.00071 0.00679 0.00052 0.00288 2.13628 A24 2.16204 0.00191 -0.00206 0.01539 0.00894 2.17098 A25 2.15706 -0.00077 0.00548 -0.00661 -0.00159 2.15546 A26 2.16181 -0.00071 0.00694 -0.00677 -0.00028 2.16153 A27 1.96342 0.00150 -0.01166 0.01487 0.00276 1.96618 A28 2.17292 -0.00124 -0.02682 -0.00896 -0.03579 2.13714 A29 1.96082 0.00038 -0.00277 -0.00624 -0.00901 1.95181 A30 1.63680 0.00405 -0.00826 0.02536 0.01612 1.65293 A31 1.91970 -0.01494 -0.04321 -0.06200 -0.10349 1.81621 A32 2.72443 0.01088 0.05084 0.03478 0.08445 2.80888 A33 2.15535 -0.00044 0.00020 -0.01781 -0.01842 2.13694 A34 4.13374 -0.00086 -0.02959 -0.01521 -0.04480 4.08895 A35 3.19833 0.00016 -0.04396 0.03195 -0.01201 3.18632 D1 -3.09767 -0.00094 -0.00194 -0.02045 -0.02381 -3.12148 D2 0.95330 -0.00351 -0.02004 -0.03693 -0.05803 0.89527 D3 -1.00611 -0.00080 -0.00930 -0.02168 -0.03268 -1.03880 D4 0.23473 -0.00279 -0.10853 -0.09760 -0.20448 0.03025 D5 -1.99749 -0.00536 -0.12663 -0.11408 -0.23869 -2.23618 D6 2.32628 -0.00265 -0.11590 -0.09883 -0.21335 2.11293 D7 0.01702 0.00074 0.00722 0.01017 0.01698 0.03400 D8 -2.93232 -0.00069 -0.10120 -0.07137 -0.17957 -3.11189 D9 2.96030 0.00190 0.11317 0.08551 0.20437 -3.11851 D10 0.01097 0.00047 0.00475 0.00397 0.00782 0.01879 D11 -0.91601 0.00100 0.02377 0.03125 0.05519 -0.86083 D12 2.06689 0.00310 0.06878 0.10480 0.17367 2.24057 D13 3.14144 -0.00075 0.00562 0.01066 0.01594 -3.12580 D14 -0.15884 0.00136 0.05063 0.08421 0.13443 -0.02441 D15 1.07860 -0.00060 0.01694 0.01155 0.02814 1.10674 D16 -2.22168 0.00150 0.06195 0.08510 0.14662 -2.07505 D17 0.92360 0.00366 -0.00278 0.01843 0.01880 0.94240 D18 -2.17389 0.00307 0.00336 0.03433 0.03356 -2.14033 D19 3.09508 0.00128 -0.00397 0.00493 0.00355 3.09863 D20 -0.00242 0.00070 0.00218 0.02083 0.01832 0.01590 D21 -1.03285 -0.00042 -0.00790 -0.01321 -0.02046 -1.05331 D22 2.15284 -0.00100 -0.00175 0.00268 -0.00569 2.14715 D23 3.01150 0.00196 0.00180 0.03588 0.03863 3.05012 D24 -0.31539 0.00409 0.11126 0.11937 0.22791 -0.08748 D25 -0.97612 0.00223 0.00433 0.01703 0.02109 -0.95503 D26 1.98017 0.00436 0.11378 0.10052 0.21038 2.19055 D27 0.98990 0.00164 0.00104 0.02569 0.02847 1.01837 D28 -2.33699 0.00377 0.11050 0.10917 0.21775 -2.11924 D29 0.93261 0.00071 -0.00466 0.00195 -0.00240 0.93021 D30 -2.05520 -0.00142 -0.06005 -0.07067 -0.13091 -2.18610 D31 -3.05930 0.00005 -0.00167 -0.01208 -0.01409 -3.07339 D32 0.23608 -0.00208 -0.05706 -0.08471 -0.14260 0.09348 D33 -1.07545 0.00020 -0.00266 0.00889 0.00569 -1.06976 D34 2.21993 -0.00193 -0.05804 -0.06374 -0.12282 2.09711 D35 -0.91659 -0.00448 -0.00175 -0.04696 -0.05037 -0.96696 D36 -3.09290 -0.00168 -0.00017 -0.03124 -0.03169 -3.12459 D37 1.03408 0.00015 0.00324 -0.01465 -0.01029 1.02379 D38 -0.00909 -0.00093 -0.01011 -0.01937 -0.02939 -0.03848 D39 -2.98898 -0.00280 -0.05758 -0.09271 -0.14996 -3.13894 D40 2.97095 0.00138 0.04985 0.05717 0.10581 3.07676 D41 -0.00895 -0.00048 0.00238 -0.01617 -0.01476 -0.02370 D42 -0.06919 0.00104 -0.02863 0.07585 0.04737 -0.02182 D43 3.12135 0.00024 -0.04312 0.03488 -0.00809 3.11326 D44 -3.03412 -0.00168 -0.09171 -0.00855 -0.10041 -3.13453 D45 0.15641 -0.00248 -0.10620 -0.04952 -0.15587 0.00054 D46 3.13979 0.00097 -0.01788 0.06729 0.04916 -3.09423 D47 -0.17763 0.00301 0.03324 0.14672 0.18020 0.00257 D48 -3.08485 0.00016 -0.04396 0.03195 -0.01201 -3.09686 D49 -0.00374 0.00023 0.00264 0.01624 0.01825 0.01452 D50 3.03544 -0.00150 -0.01857 -0.03117 -0.05495 2.98048 Item Value Threshold Converged? Maximum Force 0.025900 0.000450 NO RMS Force 0.004558 0.000300 NO Maximum Displacement 0.513581 0.001800 NO RMS Displacement 0.110584 0.001200 NO Predicted change in Energy=-1.156578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040757 0.726529 -0.700280 2 6 0 1.390315 0.331391 -0.537293 3 6 0 0.726950 2.699802 0.466653 4 6 0 -0.402013 1.926841 -0.170622 5 1 0 -0.707559 0.044838 -1.214102 6 1 0 -1.393128 2.349308 -0.176419 7 1 0 0.474004 3.713467 0.821646 8 1 0 1.654600 -0.635678 -0.994187 9 6 0 1.372245 1.776303 1.504752 10 6 0 1.764173 0.466496 0.919055 11 6 0 1.516648 2.131532 2.773430 12 6 0 2.349652 -0.533226 1.611026 13 1 0 1.212736 3.092532 3.161716 14 1 0 1.944439 1.492375 3.532430 15 1 0 2.576488 -0.453652 2.653902 16 1 0 2.687373 -1.480043 1.194583 17 16 0 2.423368 1.689604 -1.389761 18 8 0 1.748864 2.916461 -0.551947 19 8 0 3.182158 0.988452 -2.356633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493541 0.000000 3 C 2.417625 2.656564 0.000000 4 C 1.360806 2.427415 1.509353 0.000000 5 H 1.083209 2.222894 3.454213 2.173509 0.000000 6 H 2.176408 3.456844 2.243015 1.077414 2.618659 7 H 3.391613 3.758295 1.103413 2.223519 4.358808 8 H 2.194589 1.101736 3.757661 3.387391 2.468048 9 C 2.821483 2.501608 1.531962 2.444899 3.836108 10 C 2.438777 1.509626 2.503628 2.830612 3.292053 11 C 4.057857 3.770590 2.503552 3.520028 5.020139 12 C 3.555724 2.506624 3.794104 4.098519 4.202624 13 H 4.699386 4.619318 2.766513 3.882103 5.667783 14 H 4.737441 4.268206 3.512712 4.405359 5.626546 15 H 4.415125 3.493855 4.260178 4.745118 5.098521 16 H 3.987751 2.821888 4.673783 4.797390 4.433125 17 S 2.734010 1.907523 2.710093 3.086318 3.541019 18 O 2.832057 2.609858 1.459039 2.398130 3.836493 19 O 3.633082 2.636746 4.114329 4.301801 4.162413 6 7 8 9 10 6 H 0.000000 7 H 2.518580 0.000000 8 H 4.343677 4.858613 0.000000 9 C 3.286633 2.241892 3.484548 0.000000 10 C 3.835830 3.495261 2.210721 1.487361 0.000000 11 C 4.149196 2.720126 4.676689 1.325361 2.504460 12 C 5.050977 4.709096 2.698283 2.510088 1.349465 13 H 4.299541 2.531248 5.600565 2.122129 3.497096 14 H 5.062533 3.800497 5.010277 2.125911 2.813299 15 H 5.623624 5.014228 3.767169 2.782705 2.125141 16 H 5.761429 5.657795 2.563258 3.525557 2.171918 17 S 4.058700 3.575803 2.480811 3.080679 2.694654 18 O 3.214778 2.036480 3.580803 2.381557 2.857693 19 O 5.247714 4.986107 2.612947 4.336679 3.607388 11 12 13 14 15 11 C 0.000000 12 C 3.024238 0.000000 13 H 1.080116 4.104064 0.000000 14 H 1.080559 2.821179 1.798144 0.000000 15 H 2.796555 1.070223 3.833160 2.226728 0.000000 16 H 4.111791 1.088091 5.191590 3.853926 1.787564 17 S 4.283643 3.735121 4.914243 4.949367 4.579105 18 O 3.424642 4.115792 3.756293 4.329943 4.724414 19 O 5.513447 4.330229 6.225588 6.038786 5.248996 16 17 18 19 16 H 0.000000 17 S 4.098195 0.000000 18 O 4.822905 1.631583 0.000000 19 O 4.353093 1.414997 3.004735 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 0.237437 -0.545090 1.786218 2 6 0 0.499436 0.629245 0.901368 3 6 0 -0.760374 -1.413674 -0.237355 4 6 0 -0.428039 -1.590634 1.224282 5 1 0 0.576144 -0.500642 2.814149 6 1 0 -0.719207 -2.499023 1.725153 7 1 0 -1.219285 -2.285585 -0.734035 8 1 0 1.057043 1.449853 1.380426 9 6 0 -1.532185 -0.096515 -0.365057 10 6 0 -0.799234 1.041481 0.251376 11 6 0 -2.725335 -0.029657 -0.938211 12 6 0 -1.252201 2.312259 0.282985 13 1 0 -3.227926 -0.882673 -1.369971 14 1 0 -3.303632 0.879458 -1.019997 15 1 0 -2.192773 2.597311 -0.140627 16 1 0 -0.713834 3.167839 0.685583 17 16 0 1.541447 -0.019761 -0.558648 18 8 0 0.491698 -1.203767 -0.956416 19 8 0 2.713713 0.771911 -0.523078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5267205 0.9901392 0.8573625 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 349.5210499094 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998611 -0.047237 -0.022187 0.007257 Ang= -6.04 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) = -0.710415536440E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9998 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 0.000317163 0.014682329 0.005624262 2 6 -0.007608449 -0.000867785 0.006100221 3 6 0.000977879 -0.004440162 -0.002036684 4 6 0.007882755 -0.014172526 -0.007497295 5 1 0.000146864 0.001448096 -0.000044369 6 1 0.000267404 -0.000196530 -0.001263854 7 1 -0.000598128 -0.001014535 0.001050564 8 1 -0.001149381 -0.001650967 0.001845339 9 6 -0.002183218 -0.002692436 -0.010579093 10 6 0.007005846 -0.015284010 0.003905787 11 6 0.000945121 0.002768910 0.009776290 12 6 -0.002242019 0.011055790 -0.012407563 13 1 -0.000034560 0.000877386 0.000360185 14 1 0.000736996 -0.000429506 0.000390025 15 1 0.001138227 0.000272719 0.005264536 16 1 -0.005048815 0.004951974 -0.000792951 17 16 0.001005806 0.017872770 0.007487861 18 8 -0.002292220 -0.006379865 -0.001463971 19 8 0.000732730 -0.006801651 -0.005719292 ------------------------------------------------------------------- Cartesian Forces: Max 0.017872770 RMS 0.006060803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018799791 RMS 0.003476033 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.95D-03 DEPred=-1.16D-02 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 4.0363D+00 2.4374D+00 Trust test= 7.74D-01 RLast= 8.12D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00248 0.00261 0.00399 0.00419 Eigenvalues --- 0.00442 0.00542 0.00665 0.01296 0.01503 Eigenvalues --- 0.02751 0.03600 0.04564 0.04841 0.05391 Eigenvalues --- 0.07389 0.07790 0.08686 0.10495 0.11431 Eigenvalues --- 0.12414 0.13269 0.15998 0.16001 0.16065 Eigenvalues --- 0.16578 0.16978 0.18859 0.19969 0.24904 Eigenvalues --- 0.25110 0.26979 0.27419 0.27820 0.28329 Eigenvalues --- 0.29132 0.29842 0.30148 0.31415 0.31479 Eigenvalues --- 0.31581 0.31677 0.36828 0.37230 0.37245 Eigenvalues --- 0.38397 0.41366 0.55022 0.64625 0.68802 Eigenvalues --- 0.86326 RFO step: Lambda=-6.32015636D-03 EMin= 2.38651453D-03 Quartic linear search produced a step of 0.00995. Iteration 1 RMS(Cart)= 0.07793378 RMS(Int)= 0.00817283 Iteration 2 RMS(Cart)= 0.00922445 RMS(Int)= 0.00117101 Iteration 3 RMS(Cart)= 0.00018798 RMS(Int)= 0.00116172 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00116172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82238 -0.00481 0.00008 -0.01707 -0.01712 2.80527 R2 2.57155 -0.01743 0.00063 -0.01659 -0.01482 2.55673 R3 2.04697 -0.00098 0.00001 -0.00207 -0.00207 2.04490 R4 2.08198 0.00041 0.00003 -0.00529 -0.00526 2.07672 R5 2.85278 -0.00398 -0.00005 -0.01582 -0.01564 2.83714 R6 3.60470 0.00420 0.00021 0.05333 0.05310 3.65779 R7 2.85226 -0.00204 0.00000 -0.00626 -0.00516 2.84711 R8 2.08515 -0.00046 0.00002 -0.00224 -0.00222 2.08292 R9 2.89499 -0.00211 -0.00017 -0.00823 -0.00915 2.88584 R10 2.75718 -0.00323 0.00040 -0.00659 -0.00604 2.75115 R11 2.03602 -0.00032 -0.00005 -0.00240 -0.00245 2.03357 R12 2.81070 -0.00247 0.00008 -0.00373 -0.00438 2.80633 R13 2.50457 0.01112 -0.00037 0.01371 0.01334 2.51791 R14 2.55012 -0.01880 0.00038 -0.03262 -0.03224 2.51787 R15 2.04112 0.00092 -0.00006 0.00257 0.00251 2.04364 R16 2.04196 0.00082 -0.00006 0.00238 0.00233 2.04429 R17 2.02243 0.00539 -0.00015 0.00183 0.00168 2.02411 R18 2.05619 -0.00557 0.00005 -0.00764 -0.00759 2.04860 R19 3.08325 -0.00812 -0.00013 -0.00055 -0.00098 3.08227 R20 2.67396 0.00767 0.00018 0.00768 0.00786 2.68182 A1 2.03226 0.00105 -0.00009 0.00201 0.00067 2.03292 A2 2.06588 0.00031 -0.00015 -0.01506 -0.01494 2.05094 A3 2.18500 -0.00136 0.00041 0.01337 0.01406 2.19907 A4 2.00074 0.00015 -0.00003 -0.00346 -0.00262 1.99812 A5 1.89535 0.00270 0.00060 0.04742 0.04771 1.94307 A6 1.85643 -0.00230 -0.00033 -0.02371 -0.02442 1.83201 A7 2.00338 -0.00190 -0.00011 -0.01268 -0.01387 1.98951 A8 1.88573 0.00114 0.00013 0.01279 0.01279 1.89852 A9 1.80625 0.00007 -0.00033 -0.02511 -0.02452 1.78173 A10 2.02065 0.00058 -0.00020 -0.00968 -0.00938 2.01127 A11 1.86759 0.00164 0.00045 0.03906 0.03927 1.90686 A12 1.88091 -0.00217 -0.00023 -0.02273 -0.02369 1.85722 A13 2.01789 -0.00143 -0.00031 -0.01706 -0.01763 2.00026 A14 1.82218 -0.00044 0.00031 0.01060 0.01058 1.83277 A15 1.84166 0.00172 -0.00004 -0.00294 -0.00176 1.83990 A16 2.00147 0.00175 -0.00012 -0.00264 -0.00280 1.99868 A17 2.19936 -0.00156 0.00043 0.01801 0.01810 2.21745 A18 2.08235 -0.00019 -0.00015 -0.01549 -0.01595 2.06639 A19 1.95521 -0.00234 0.00006 -0.00583 -0.00645 1.94876 A20 2.13290 0.00138 0.00008 0.00413 0.00381 2.13672 A21 2.19476 0.00094 -0.00003 0.00297 0.00256 2.19733 A22 1.97517 -0.00084 -0.00001 -0.00039 -0.00015 1.97501 A23 2.13628 -0.00008 0.00003 -0.00214 -0.00313 2.13314 A24 2.17098 0.00089 0.00009 0.00480 0.00384 2.17482 A25 2.15546 0.00021 -0.00002 0.00614 0.00595 2.16141 A26 2.16153 -0.00025 0.00000 0.00426 0.00408 2.16561 A27 1.96618 0.00004 0.00003 -0.01021 -0.01037 1.95581 A28 2.13714 0.00272 -0.00036 0.05356 0.05321 2.19034 A29 1.95181 0.00257 -0.00009 0.05845 0.05836 2.01018 A30 1.65293 -0.00225 0.00016 -0.01459 -0.01432 1.63861 A31 1.81621 -0.00335 -0.00103 -0.08127 -0.08002 1.73619 A32 2.80888 0.00548 0.00084 0.09215 0.09087 2.89975 A33 2.13694 0.00072 -0.00018 0.00223 0.00147 2.13841 A34 4.08895 0.00529 -0.00045 0.11202 0.11157 4.20052 A35 3.18632 -0.00213 -0.00012 -0.15422 -0.15434 3.03199 D1 -3.12148 -0.00099 -0.00024 -0.01479 -0.01578 -3.13725 D2 0.89527 -0.00087 -0.00058 -0.03618 -0.03754 0.85773 D3 -1.03880 -0.00106 -0.00033 -0.01723 -0.01804 -1.05684 D4 0.03025 -0.00056 -0.00203 -0.04660 -0.04885 -0.01860 D5 -2.23618 -0.00045 -0.00237 -0.06800 -0.07061 -2.30680 D6 2.11293 -0.00063 -0.00212 -0.04905 -0.05111 2.06182 D7 0.03400 0.00006 0.00017 -0.00081 -0.00086 0.03314 D8 -3.11189 0.00051 -0.00179 -0.03436 -0.03655 3.13474 D9 -3.11851 -0.00039 0.00203 0.03325 0.03520 -3.08331 D10 0.01879 0.00006 0.00008 -0.00030 -0.00049 0.01829 D11 -0.86083 0.00240 0.00055 0.04722 0.04800 -0.81283 D12 2.24057 0.00176 0.00173 0.10750 0.10948 2.35004 D13 -3.12580 0.00137 0.00016 0.02063 0.02036 -3.10545 D14 -0.02441 0.00073 0.00134 0.08091 0.08183 0.05742 D15 1.10674 0.00092 0.00028 0.02779 0.02716 1.13390 D16 -2.07505 0.00027 0.00146 0.08807 0.08863 -1.98642 D17 0.94240 0.00025 0.00019 0.01038 0.01225 0.95465 D18 -2.14033 0.00041 0.00033 0.02279 0.01766 -2.12267 D19 3.09863 -0.00026 0.00004 -0.00038 0.00199 3.10062 D20 0.01590 -0.00011 0.00018 0.01204 0.00741 0.02331 D21 -1.05331 -0.00187 -0.00020 -0.02229 -0.02098 -1.07428 D22 2.14715 -0.00172 -0.00006 -0.00987 -0.01556 2.13159 D23 3.05012 0.00068 0.00038 0.02521 0.02596 3.07609 D24 -0.08748 0.00027 0.00227 0.05625 0.05826 -0.02922 D25 -0.95503 0.00066 0.00021 0.02885 0.02927 -0.92576 D26 2.19055 0.00025 0.00209 0.05989 0.06157 2.25212 D27 1.01837 0.00240 0.00028 0.03351 0.03433 1.05270 D28 -2.11924 0.00199 0.00217 0.06454 0.06662 -2.05261 D29 0.93021 -0.00241 -0.00002 -0.01672 -0.01699 0.91323 D30 -2.18610 -0.00200 -0.00130 -0.06882 -0.07037 -2.25647 D31 -3.07339 -0.00131 -0.00014 -0.00901 -0.00932 -3.08271 D32 0.09348 -0.00090 -0.00142 -0.06111 -0.06270 0.03078 D33 -1.06976 -0.00147 0.00006 -0.00692 -0.00673 -1.07649 D34 2.09711 -0.00107 -0.00122 -0.05902 -0.06012 2.03700 D35 -0.96696 -0.00025 -0.00050 -0.03055 -0.03040 -0.99736 D36 -3.12459 0.00044 -0.00032 -0.01324 -0.01299 -3.13758 D37 1.02379 0.00147 -0.00010 0.00247 0.00285 1.02663 D38 -0.03848 -0.00074 -0.00029 -0.02105 -0.02144 -0.05992 D39 -3.13894 -0.00006 -0.00149 -0.08253 -0.08444 3.05980 D40 3.07676 -0.00116 0.00105 0.03328 0.03420 3.11096 D41 -0.02370 -0.00048 -0.00015 -0.02820 -0.02880 -0.05250 D42 -0.02182 -0.00044 0.00047 0.04156 0.04217 0.02035 D43 3.11326 0.00011 -0.00008 0.07962 0.07967 -3.09026 D44 -3.13453 0.00007 -0.00100 -0.01782 -0.01895 3.12970 D45 0.00054 0.00062 -0.00155 0.02024 0.01855 0.01909 D46 -3.09423 -0.00159 0.00049 -0.18504 -0.18467 3.00428 D47 0.00257 -0.00235 0.00179 -0.11802 -0.11611 -0.11354 D48 -3.09686 -0.00213 -0.00012 -0.15422 -0.15434 3.03199 D49 0.01452 0.00050 0.00018 0.01182 0.01120 0.02571 D50 2.98048 -0.00293 -0.00055 -0.07651 -0.08092 2.89956 Item Value Threshold Converged? Maximum Force 0.018800 0.000450 NO RMS Force 0.003476 0.000300 NO Maximum Displacement 0.454983 0.001800 NO RMS Displacement 0.079477 0.001200 NO Predicted change in Energy=-3.909648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041202 0.733237 -0.734565 2 6 0 1.366240 0.319934 -0.506580 3 6 0 0.693185 2.671657 0.488246 4 6 0 -0.411963 1.925161 -0.212685 5 1 0 -0.668502 0.071132 -1.316876 6 1 0 -1.380502 2.389319 -0.279935 7 1 0 0.421128 3.672455 0.861488 8 1 0 1.633106 -0.650529 -0.947807 9 6 0 1.336672 1.758082 1.529113 10 6 0 1.749142 0.459513 0.938397 11 6 0 1.518195 2.133510 2.794594 12 6 0 2.414710 -0.491835 1.592041 13 1 0 1.213182 3.093757 3.187553 14 1 0 2.011442 1.526711 3.542105 15 1 0 2.817254 -0.402103 2.580570 16 1 0 2.486078 -1.480479 1.153056 17 16 0 2.434383 1.699941 -1.344001 18 8 0 1.726240 2.909384 -0.509638 19 8 0 3.161768 0.904484 -2.267128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484483 0.000000 3 C 2.406671 2.640697 0.000000 4 C 1.352962 2.413531 1.506623 0.000000 5 H 1.082116 2.204236 3.446068 2.173125 0.000000 6 H 2.177848 3.446493 2.229349 1.076120 2.637458 7 H 3.376410 3.742225 1.102236 2.213804 4.347654 8 H 2.182565 1.098953 3.739334 3.369999 2.440165 9 C 2.841317 2.492627 1.527121 2.473762 3.868614 10 C 2.465575 1.501351 2.492240 2.853680 3.328979 11 C 4.104564 3.769602 2.507885 3.579475 5.093057 12 C 3.597972 2.482432 3.766921 4.133883 4.276088 13 H 4.746425 4.622136 2.781156 3.945673 5.741679 14 H 4.809663 4.273692 3.517777 4.486658 5.736768 15 H 4.522156 3.486729 4.282229 4.862743 5.250194 16 H 3.853674 2.692567 4.571288 4.675711 4.296445 17 S 2.726618 1.935620 2.707974 3.071202 3.504518 18 O 2.812482 2.614357 1.455846 2.372507 3.800276 19 O 3.554869 2.581696 4.099864 4.246654 4.033413 6 7 8 9 10 6 H 0.000000 7 H 2.489007 0.000000 8 H 4.332271 4.840521 0.000000 9 C 3.324778 2.224583 3.467624 0.000000 10 C 3.873391 3.477432 2.191672 1.485045 0.000000 11 C 4.233274 2.703480 4.665795 1.332419 2.510193 12 C 5.119471 4.674334 2.662126 2.495647 1.332402 13 H 4.387129 2.524444 5.594392 2.133004 3.505025 14 H 5.182409 3.784049 5.004280 2.135646 2.826129 15 H 5.796179 5.029780 3.730063 2.822071 2.140088 16 H 5.655020 5.558936 2.414540 3.456997 2.086318 17 S 4.020053 3.578853 2.514702 3.076220 2.686551 18 O 3.158334 2.040976 3.587987 2.373555 2.845909 19 O 5.175509 4.996100 2.548624 4.297796 3.531134 11 12 13 14 15 11 C 0.000000 12 C 3.023625 0.000000 13 H 1.081446 4.104364 0.000000 14 H 1.081790 2.835472 1.794035 0.000000 15 H 2.857043 1.071113 3.893908 2.300914 0.000000 16 H 4.085628 1.084074 5.165567 3.869887 1.819442 17 S 4.260909 3.663961 4.895818 4.907434 4.468494 18 O 3.400473 4.057011 3.737171 4.290658 4.658932 19 O 5.461947 4.171450 6.192209 5.954629 5.032498 16 17 18 19 16 H 0.000000 17 S 4.043889 0.000000 18 O 4.755293 1.631067 0.000000 19 O 4.224011 1.419157 3.028058 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 0.324693 -0.652316 1.749009 2 6 0 0.517570 0.572294 0.932420 3 6 0 -0.799298 -1.389091 -0.247456 4 6 0 -0.367701 -1.660381 1.170302 5 1 0 0.764988 -0.668515 2.737367 6 1 0 -0.600247 -2.618474 1.601596 7 1 0 -1.307724 -2.226646 -0.752359 8 1 0 1.087520 1.367919 1.432255 9 6 0 -1.554539 -0.062796 -0.298926 10 6 0 -0.776641 1.035532 0.328694 11 6 0 -2.748924 0.057247 -0.877176 12 6 0 -1.151366 2.314033 0.346358 13 1 0 -3.282064 -0.765112 -1.334356 14 1 0 -3.286687 0.991377 -0.969276 15 1 0 -1.998351 2.721066 -0.167669 16 1 0 -0.634959 3.004696 1.003264 17 16 0 1.503923 -0.016042 -0.625653 18 8 0 0.419173 -1.170654 -1.013681 19 8 0 2.647326 0.816056 -0.506284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5139315 1.0101625 0.8694700 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 350.3340626628 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.022381 -0.014653 0.006080 Ang= -3.14 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) = -0.716903795688E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9998 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 -0.000993100 0.007986787 0.002054436 2 6 -0.006186179 0.000808559 0.003856358 3 6 -0.001801637 -0.001534057 0.000036693 4 6 0.004135757 -0.007830110 -0.002887492 5 1 -0.002179810 0.001130129 0.000280049 6 1 -0.001393631 -0.001331743 -0.001161441 7 1 -0.000420405 0.000903319 0.000375916 8 1 0.000278581 -0.001904993 -0.001015747 9 6 0.003901021 0.002776356 -0.002376935 10 6 -0.000261380 0.008826080 -0.000507570 11 6 0.001648740 0.001176181 0.001612002 12 6 -0.006418841 -0.009747103 -0.001842458 13 1 -0.000943329 -0.000190773 -0.000744306 14 1 -0.001112435 -0.001260098 -0.000597764 15 1 -0.000050229 -0.000070373 0.002877093 16 1 0.008956488 -0.000803437 0.001585581 17 16 -0.004077679 0.006635769 0.009804810 18 8 0.003862822 -0.003893535 -0.004533029 19 8 0.003055245 -0.001676958 -0.006816198 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804810 RMS 0.003856299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010111379 RMS 0.002523881 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.49D-05 DEPred=-3.91D-03 R= 1.66D-02 Trust test= 1.66D-02 RLast= 4.91D-01 DXMaxT set to 1.22D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00255 0.00313 0.00404 0.00418 Eigenvalues --- 0.00444 0.00678 0.00983 0.01249 0.01605 Eigenvalues --- 0.02851 0.03634 0.04609 0.04798 0.06264 Eigenvalues --- 0.07553 0.08006 0.08726 0.10606 0.11234 Eigenvalues --- 0.12491 0.13483 0.15974 0.15998 0.16082 Eigenvalues --- 0.16526 0.16797 0.18680 0.20246 0.24919 Eigenvalues --- 0.25138 0.27215 0.27435 0.27792 0.28283 Eigenvalues --- 0.29585 0.29895 0.31052 0.31394 0.31492 Eigenvalues --- 0.31581 0.32048 0.36529 0.37022 0.37231 Eigenvalues --- 0.37327 0.41023 0.48553 0.61028 0.68069 Eigenvalues --- 0.85562 RFO step: Lambda=-5.79257687D-03 EMin= 2.41575063D-03 Quartic linear search produced a step of -0.49217. Iteration 1 RMS(Cart)= 0.07961179 RMS(Int)= 0.02797345 Iteration 2 RMS(Cart)= 0.05168659 RMS(Int)= 0.00522612 Iteration 3 RMS(Cart)= 0.00538209 RMS(Int)= 0.00018714 Iteration 4 RMS(Cart)= 0.00004770 RMS(Int)= 0.00018256 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80527 0.00066 0.00842 -0.03014 -0.02174 2.78352 R2 2.55673 -0.00985 0.00730 -0.08482 -0.07745 2.47928 R3 2.04490 0.00042 0.00102 -0.00453 -0.00352 2.04138 R4 2.07672 0.00216 0.00259 -0.00198 0.00061 2.07733 R5 2.83714 0.00134 0.00770 -0.02421 -0.01648 2.82066 R6 3.65779 0.00203 -0.02613 0.05640 0.03018 3.68797 R7 2.84711 0.00047 0.00254 -0.01164 -0.00901 2.83810 R8 2.08292 0.00105 0.00109 -0.00104 0.00005 2.08298 R9 2.88584 -0.00033 0.00450 -0.01499 -0.01050 2.87534 R10 2.75115 0.00112 0.00297 -0.00758 -0.00458 2.74657 R11 2.03357 0.00075 0.00120 -0.00341 -0.00220 2.03137 R12 2.80633 -0.00021 0.00215 -0.01567 -0.01348 2.79284 R13 2.51791 0.00012 -0.00656 0.05302 0.04646 2.56437 R14 2.51787 0.01011 0.01587 -0.05540 -0.03953 2.47834 R15 2.04364 -0.00017 -0.00124 0.00383 0.00260 2.04623 R16 2.04429 -0.00021 -0.00115 0.00339 0.00224 2.04653 R17 2.02411 0.00263 -0.00083 0.00772 0.00689 2.03100 R18 2.04860 0.00068 0.00374 -0.01284 -0.00910 2.03950 R19 3.08227 -0.00634 0.00048 -0.01355 -0.01315 3.06911 R20 2.68182 0.00694 -0.00387 0.01803 0.01416 2.69598 A1 2.03292 0.00059 -0.00033 0.00471 0.00422 2.03714 A2 2.05094 0.00218 0.00735 -0.00543 0.00207 2.05301 A3 2.19907 -0.00277 -0.00692 0.00070 -0.00607 2.19300 A4 1.99812 -0.00002 0.00129 -0.00587 -0.00447 1.99365 A5 1.94307 0.00108 -0.02348 0.06435 0.04072 1.98378 A6 1.83201 -0.00097 0.01202 -0.03472 -0.02261 1.80941 A7 1.98951 -0.00053 0.00683 -0.02152 -0.01458 1.97493 A8 1.89852 0.00033 -0.00629 0.02026 0.01388 1.91240 A9 1.78173 0.00004 0.01207 -0.02824 -0.01611 1.76562 A10 2.01127 0.00027 0.00462 -0.01341 -0.00872 2.00255 A11 1.90686 0.00026 -0.01933 0.05272 0.03311 1.93997 A12 1.85722 -0.00036 0.01166 -0.03144 -0.01965 1.83757 A13 2.00026 -0.00036 0.00868 -0.02384 -0.01499 1.98527 A14 1.83277 0.00002 -0.00521 0.01520 0.00986 1.84262 A15 1.83990 0.00014 0.00087 -0.00241 -0.00144 1.83846 A16 1.99868 0.00106 0.00138 0.00480 0.00616 2.00483 A17 2.21745 -0.00268 -0.00891 0.00489 -0.00390 2.21355 A18 2.06639 0.00162 0.00785 -0.00985 -0.00190 2.06449 A19 1.94876 0.00018 0.00317 -0.01316 -0.01020 1.93856 A20 2.13672 0.00030 -0.00188 0.01029 0.00875 2.14547 A21 2.19733 -0.00046 -0.00126 0.00273 0.00180 2.19913 A22 1.97501 -0.00221 0.00008 -0.00572 -0.00566 1.96935 A23 2.13314 0.00200 0.00154 0.00192 0.00391 2.13705 A24 2.17482 0.00022 -0.00189 0.00313 0.00169 2.17651 A25 2.16141 -0.00050 -0.00293 0.00594 0.00231 2.16372 A26 2.16561 -0.00091 -0.00201 0.00146 -0.00124 2.16436 A27 1.95581 0.00145 0.00510 -0.00599 -0.00158 1.95423 A28 2.19034 -0.00437 -0.02619 0.02119 -0.00500 2.18535 A29 2.01018 -0.00353 -0.02873 0.04134 0.01262 2.02279 A30 1.63861 -0.00011 0.00705 -0.01813 -0.01119 1.62742 A31 1.73619 0.00370 0.03938 -0.08182 -0.04228 1.69391 A32 2.89975 -0.00378 -0.04472 0.09510 0.05039 2.95013 A33 2.13841 0.00015 -0.00073 -0.00754 -0.00823 2.13018 A34 4.20052 -0.00790 -0.05491 0.06253 0.00762 4.20814 A35 3.03199 0.00667 0.07596 0.15360 0.22956 3.26154 D1 -3.13725 0.00032 0.00776 -0.02411 -0.01650 3.12944 D2 0.85773 0.00008 0.01848 -0.04876 -0.03056 0.82717 D3 -1.05684 0.00007 0.00888 -0.02571 -0.01687 -1.07370 D4 -0.01860 0.00044 0.02404 -0.02513 -0.00116 -0.01976 D5 -2.30680 0.00020 0.03475 -0.04978 -0.01523 -2.32202 D6 2.06182 0.00019 0.02516 -0.02673 -0.00153 2.06029 D7 0.03314 0.00036 0.00042 -0.00202 -0.00159 0.03155 D8 3.13474 0.00026 0.01799 -0.00728 0.01111 -3.13733 D9 -3.08331 0.00015 -0.01732 -0.00082 -0.01845 -3.10175 D10 0.01829 0.00005 0.00024 -0.00608 -0.00575 0.01255 D11 -0.81283 0.00088 -0.02362 0.06582 0.04215 -0.77068 D12 2.35004 0.00044 -0.05388 0.09897 0.04518 2.39523 D13 -3.10545 0.00039 -0.01002 0.03354 0.02343 -3.08202 D14 0.05742 -0.00005 -0.04028 0.06670 0.02647 0.08389 D15 1.13390 0.00021 -0.01337 0.03672 0.02324 1.15714 D16 -1.98642 -0.00023 -0.04362 0.06987 0.02628 -1.96014 D17 0.95465 -0.00044 -0.00603 0.01721 0.01112 0.96576 D18 -2.12267 0.00076 -0.00869 0.02181 0.01293 -2.10973 D19 3.10062 -0.00085 -0.00098 0.00108 0.00010 3.10072 D20 0.02331 0.00036 -0.00365 0.00568 0.00192 0.02523 D21 -1.07428 -0.00129 0.01032 -0.02927 -0.01892 -1.09321 D22 2.13159 -0.00008 0.00766 -0.02467 -0.01710 2.11448 D23 3.07609 -0.00008 -0.01278 0.03798 0.02541 3.10150 D24 -0.02922 0.00012 -0.02867 0.04242 0.01394 -0.01529 D25 -0.92576 -0.00011 -0.01441 0.04149 0.02732 -0.89843 D26 2.25212 0.00008 -0.03030 0.04594 0.01585 2.26797 D27 1.05270 -0.00001 -0.01690 0.04761 0.03088 1.08358 D28 -2.05261 0.00018 -0.03279 0.05205 0.01940 -2.03321 D29 0.91323 -0.00077 0.00836 -0.03384 -0.02533 0.88790 D30 -2.25647 -0.00002 0.03463 -0.03874 -0.00401 -2.26048 D31 -3.08271 -0.00048 0.00459 -0.02509 -0.02040 -3.10311 D32 0.03078 0.00028 0.03086 -0.02998 0.00092 0.03170 D33 -1.07649 -0.00055 0.00331 -0.02047 -0.01706 -1.09356 D34 2.03700 0.00021 0.02959 -0.02536 0.00426 2.04125 D35 -0.99736 0.00080 0.01496 -0.02726 -0.01208 -1.00944 D36 -3.13758 0.00067 0.00639 -0.00370 0.00285 -3.13473 D37 1.02663 0.00100 -0.00140 0.01734 0.01592 1.04255 D38 -0.05992 -0.00022 0.01055 -0.02400 -0.01344 -0.07336 D39 3.05980 0.00026 0.04156 -0.05810 -0.01653 3.04328 D40 3.11096 -0.00102 -0.01683 -0.01903 -0.03569 3.07527 D41 -0.05250 -0.00054 0.01417 -0.05313 -0.03877 -0.09128 D42 0.02035 0.00017 -0.02076 0.04177 0.02091 0.04126 D43 -3.09026 -0.00156 -0.03921 -0.01932 -0.05862 3.13431 D44 3.12970 0.00105 0.00933 0.03592 0.04533 -3.10816 D45 0.01909 -0.00068 -0.00913 -0.02517 -0.03420 -0.01511 D46 3.00428 0.00709 0.09089 0.27578 0.36663 -2.91227 D47 -0.11354 0.00663 0.05715 0.31293 0.37012 0.25658 D48 3.03199 0.00667 0.07596 0.15360 0.22956 -3.02164 D49 0.02571 -0.00020 -0.00551 0.00733 0.00189 0.02761 D50 2.89956 -0.00098 0.03983 -0.12178 -0.08203 2.81753 Item Value Threshold Converged? Maximum Force 0.010111 0.000450 NO RMS Force 0.002524 0.000300 NO Maximum Displacement 0.855708 0.001800 NO RMS Displacement 0.121656 0.001200 NO Predicted change in Energy=-5.507959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062993 0.766973 -0.734728 2 6 0 1.312528 0.306930 -0.477888 3 6 0 0.707507 2.653394 0.482588 4 6 0 -0.395578 1.936478 -0.241848 5 1 0 -0.706855 0.122009 -1.314738 6 1 0 -1.349803 2.423990 -0.327377 7 1 0 0.437335 3.652672 0.861317 8 1 0 1.543351 -0.682105 -0.898524 9 6 0 1.351912 1.755395 1.528294 10 6 0 1.737066 0.452947 0.945626 11 6 0 1.539004 2.139638 2.816243 12 6 0 2.405979 -0.480136 1.579580 13 1 0 1.216517 3.092794 3.216238 14 1 0 1.989441 1.512947 3.575983 15 1 0 2.561318 -0.517687 2.642393 16 1 0 2.938899 -1.217476 0.998958 17 16 0 2.420706 1.660292 -1.343367 18 8 0 1.738039 2.880369 -0.516870 19 8 0 3.096184 0.783909 -2.243930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472978 0.000000 3 C 2.373628 2.606618 0.000000 4 C 1.311978 2.372503 1.501856 0.000000 5 H 1.080254 2.193723 3.411556 2.130795 0.000000 6 H 2.137176 3.404791 2.222880 1.074955 2.585997 7 H 3.335408 3.708561 1.102263 2.203641 4.302321 8 H 2.169562 1.099274 3.705625 3.323800 2.425543 9 C 2.846085 2.474746 1.521565 2.493975 3.871602 10 C 2.482421 1.492630 2.473128 2.856419 3.345372 11 C 4.130375 3.776429 2.530075 3.624335 5.116612 12 C 3.606539 2.459326 3.729237 4.123875 4.292947 13 H 4.759908 4.627832 2.815139 3.986762 5.749319 14 H 4.832307 4.283288 3.537381 4.521452 5.755334 15 H 4.465681 3.460581 4.261118 4.804686 5.171948 16 H 3.994379 2.673943 4.497709 4.754552 4.520944 17 S 2.708730 1.951590 2.693588 3.036623 3.485509 18 O 2.785250 2.608672 1.453420 2.349232 3.771293 19 O 3.501197 2.554965 4.078561 4.186784 3.970468 6 7 8 9 10 6 H 0.000000 7 H 2.473159 0.000000 8 H 4.283033 4.807349 0.000000 9 C 3.345115 2.209292 3.444924 0.000000 10 C 3.877410 3.454656 2.174111 1.477909 0.000000 11 C 4.278833 2.706415 4.664949 1.357004 2.526532 12 C 5.116281 4.633741 2.631714 2.472101 1.311482 13 H 4.426116 2.542881 5.593564 2.157806 3.520717 14 H 5.216969 3.789046 5.003845 2.158299 2.847117 15 H 5.724497 5.007537 3.688005 2.805491 2.121448 16 H 5.780347 5.476779 2.415495 3.411259 2.058534 17 S 3.978971 3.572670 2.540563 3.065584 2.676665 18 O 3.127133 2.046383 3.588145 2.365873 2.833950 19 O 5.111736 4.994181 2.524006 4.268014 3.482816 11 12 13 14 15 11 C 0.000000 12 C 3.023937 0.000000 13 H 1.082820 4.106007 0.000000 14 H 1.082977 2.851580 1.795200 0.000000 15 H 2.852495 1.074761 3.895300 2.306970 0.000000 16 H 4.066012 1.079258 5.144061 3.872691 1.825691 17 S 4.278964 3.622881 4.928705 4.940416 4.544188 18 O 3.420225 4.016744 3.775342 4.322556 4.712272 19 O 5.465178 4.085759 6.219127 5.968900 5.084918 16 17 18 19 16 H 0.000000 17 S 3.746540 0.000000 18 O 4.531240 1.624106 0.000000 19 O 3.814002 1.426651 3.036847 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 0.365044 -0.738180 1.700971 2 6 0 0.513081 0.523367 0.955150 3 6 0 -0.805864 -1.363985 -0.266630 4 6 0 -0.313808 -1.694748 1.113243 5 1 0 0.826809 -0.801133 2.675527 6 1 0 -0.522997 -2.672508 1.507898 7 1 0 -1.341566 -2.182917 -0.773935 8 1 0 1.078097 1.299966 1.489990 9 6 0 -1.556348 -0.040440 -0.279334 10 6 0 -0.764120 1.025846 0.368450 11 6 0 -2.787722 0.104016 -0.830979 12 6 0 -1.108679 2.290518 0.411688 13 1 0 -3.352348 -0.708053 -1.271706 14 1 0 -3.340113 1.035430 -0.844085 15 1 0 -2.087986 2.673914 0.190158 16 1 0 -0.339359 3.029324 0.576339 17 16 0 1.486190 -0.002768 -0.652626 18 8 0 0.392692 -1.133855 -1.055892 19 8 0 2.613673 0.850341 -0.462047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5290254 1.0211841 0.8743582 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 351.3295532311 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.015989 -0.008466 0.001429 Ang= -2.08 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) = 0.115751356020E-04 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0000 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 0.005517715 -0.039031023 -0.015035314 2 6 0.010618845 0.000073131 -0.006848060 3 6 0.000403080 0.008178657 0.004564789 4 6 -0.014725783 0.037053634 0.019336005 5 1 -0.002841442 -0.002122244 -0.002646825 6 1 -0.003597596 0.001867271 -0.001029354 7 1 -0.000070369 0.002292654 -0.000099730 8 1 0.001088017 -0.001912761 -0.002608043 9 6 -0.005120797 0.008455340 0.032264232 10 6 -0.019883338 0.027403578 -0.008484499 11 6 -0.006998948 -0.008204786 -0.024412880 12 6 0.025468253 -0.021052918 0.011075935 13 1 0.001702181 -0.000618504 -0.003368619 14 1 0.000101586 -0.000147752 -0.003260981 15 1 0.003982777 0.000832828 0.001537126 16 1 -0.003285565 -0.013205059 0.004858546 17 16 -0.002597385 -0.003314356 0.005301286 18 8 0.007414071 0.000012920 -0.005995188 19 8 0.002824697 0.003439388 -0.005148425 ------------------------------------------------------------------- Cartesian Forces: Max 0.039031023 RMS 0.012400500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045572131 RMS 0.007920881 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 7.18D-03 DEPred=-5.51D-03 R=-1.30D+00 Trust test=-1.30D+00 RLast= 6.56D-01 DXMaxT set to 6.09D-01 ITU= -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72117. Iteration 1 RMS(Cart)= 0.07148670 RMS(Int)= 0.01398276 Iteration 2 RMS(Cart)= 0.02215661 RMS(Int)= 0.00091502 Iteration 3 RMS(Cart)= 0.00104765 RMS(Int)= 0.00012493 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00012492 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78352 0.00754 0.01568 0.00000 0.01570 2.79922 R2 2.47928 0.04252 0.05585 0.00000 0.05572 2.53500 R3 2.04138 0.00438 0.00254 0.00000 0.00254 2.04392 R4 2.07733 0.00295 -0.00044 0.00000 -0.00044 2.07689 R5 2.82066 0.00978 0.01189 0.00000 0.01186 2.83252 R6 3.68797 0.00455 -0.02176 0.00000 -0.02170 3.66627 R7 2.83810 0.00324 0.00650 0.00000 0.00637 2.84446 R8 2.08298 0.00206 -0.00004 0.00000 -0.00004 2.08294 R9 2.87534 0.00334 0.00757 0.00000 0.00765 2.88299 R10 2.74657 0.00722 0.00331 0.00000 0.00328 2.74985 R11 2.03137 0.00412 0.00159 0.00000 0.00159 2.03296 R12 2.79284 0.00950 0.00972 0.00000 0.00979 2.80263 R13 2.56437 -0.03272 -0.03351 0.00000 -0.03351 2.53086 R14 2.47834 0.04557 0.02851 0.00000 0.02851 2.50685 R15 2.04623 -0.00230 -0.00187 0.00000 -0.00187 2.04436 R16 2.04653 -0.00216 -0.00162 0.00000 -0.00162 2.04491 R17 2.03100 0.00207 -0.00497 0.00000 -0.00497 2.02603 R18 2.03950 0.00479 0.00656 0.00000 0.00656 2.04607 R19 3.06911 0.00270 0.00949 0.00000 0.00954 3.07865 R20 2.69598 0.00247 -0.01021 0.00000 -0.01021 2.68577 A1 2.03714 -0.00318 -0.00304 0.00000 -0.00289 2.03425 A2 2.05301 0.00208 -0.00150 0.00000 -0.00156 2.05145 A3 2.19300 0.00109 0.00437 0.00000 0.00431 2.19731 A4 1.99365 -0.00217 0.00322 0.00000 0.00311 1.99676 A5 1.98378 -0.00074 -0.02936 0.00000 -0.02930 1.95448 A6 1.80941 0.00136 0.01630 0.00000 0.01633 1.82573 A7 1.97493 0.00259 0.01052 0.00000 0.01060 1.98553 A8 1.91240 0.00116 -0.01001 0.00000 -0.00998 1.90241 A9 1.76562 -0.00216 0.01161 0.00000 0.01151 1.77713 A10 2.00255 -0.00213 0.00629 0.00000 0.00622 2.00877 A11 1.93997 -0.00053 -0.02388 0.00000 -0.02379 1.91618 A12 1.83757 0.00256 0.01417 0.00000 0.01422 1.85179 A13 1.98527 0.00212 0.01081 0.00000 0.01080 1.99607 A14 1.84262 0.00199 -0.00711 0.00000 -0.00705 1.83557 A15 1.83846 -0.00400 0.00104 0.00000 0.00090 1.83936 A16 2.00483 -0.00453 -0.00444 0.00000 -0.00444 2.00040 A17 2.21355 0.00188 0.00281 0.00000 0.00282 2.21637 A18 2.06449 0.00261 0.00137 0.00000 0.00138 2.06587 A19 1.93856 0.00626 0.00736 0.00000 0.00746 1.94603 A20 2.14547 -0.00377 -0.00631 0.00000 -0.00635 2.13913 A21 2.19913 -0.00250 -0.00130 0.00000 -0.00133 2.19780 A22 1.96935 -0.00129 0.00408 0.00000 0.00406 1.97341 A23 2.13705 0.00125 -0.00282 0.00000 -0.00281 2.13424 A24 2.17651 0.00001 -0.00122 0.00000 -0.00121 2.17530 A25 2.16372 -0.00145 -0.00167 0.00000 -0.00151 2.16221 A26 2.16436 -0.00160 0.00090 0.00000 0.00105 2.16542 A27 1.95423 0.00313 0.00114 0.00000 0.00130 1.95553 A28 2.18535 -0.00429 0.00360 0.00000 0.00360 2.18895 A29 2.02279 -0.00566 -0.00910 0.00000 -0.00910 2.01369 A30 1.62742 0.00419 0.00807 0.00000 0.00807 1.63549 A31 1.69391 0.00439 0.03049 0.00000 0.03021 1.72412 A32 2.95013 -0.00894 -0.03634 0.00000 -0.03613 2.91401 A33 2.13018 0.00267 0.00594 0.00000 0.00599 2.13617 A34 4.20814 -0.00994 -0.00550 0.00000 -0.00550 4.20264 A35 3.26154 -0.01035 -0.16555 0.00000 -0.16555 3.09599 D1 3.12944 0.00187 0.01190 0.00000 0.01199 3.14143 D2 0.82717 0.00094 0.02204 0.00000 0.02217 0.84934 D3 -1.07370 0.00302 0.01216 0.00000 0.01221 -1.06149 D4 -0.01976 0.00038 0.00084 0.00000 0.00087 -0.01889 D5 -2.32202 -0.00055 0.01098 0.00000 0.01105 -2.31098 D6 2.06029 0.00153 0.00110 0.00000 0.00109 2.06138 D7 0.03155 0.00020 0.00114 0.00000 0.00116 0.03271 D8 -3.13733 -0.00154 -0.00801 0.00000 -0.00806 3.13779 D9 -3.10175 0.00182 0.01330 0.00000 0.01337 -3.08838 D10 0.01255 0.00009 0.00414 0.00000 0.00415 0.01670 D11 -0.77068 -0.00317 -0.03040 0.00000 -0.03041 -0.80109 D12 2.39523 -0.00161 -0.03258 0.00000 -0.03263 2.36260 D13 -3.08202 -0.00181 -0.01690 0.00000 -0.01684 -3.09886 D14 0.08389 -0.00025 -0.01909 0.00000 -0.01906 0.06483 D15 1.15714 -0.00305 -0.01676 0.00000 -0.01665 1.14049 D16 -1.96014 -0.00149 -0.01895 0.00000 -0.01887 -1.97901 D17 0.96576 0.00127 -0.00802 0.00000 -0.00817 0.95759 D18 -2.10973 0.00385 -0.00933 0.00000 -0.00875 -2.11849 D19 3.10072 0.00009 -0.00007 0.00000 -0.00030 3.10042 D20 0.02523 0.00267 -0.00138 0.00000 -0.00089 0.02434 D21 -1.09321 0.00242 0.01365 0.00000 0.01349 -1.07972 D22 2.11448 0.00500 0.01234 0.00000 0.01291 2.12739 D23 3.10150 -0.00093 -0.01832 0.00000 -0.01840 3.08309 D24 -0.01529 0.00064 -0.01005 0.00000 -0.01007 -0.02535 D25 -0.89843 -0.00035 -0.01971 0.00000 -0.01977 -0.91821 D26 2.26797 0.00123 -0.01143 0.00000 -0.01144 2.25653 D27 1.08358 -0.00389 -0.02227 0.00000 -0.02235 1.06122 D28 -2.03321 -0.00231 -0.01399 0.00000 -0.01402 -2.04722 D29 0.88790 0.00464 0.01827 0.00000 0.01826 0.90616 D30 -2.26048 0.00234 0.00289 0.00000 0.00290 -2.25758 D31 -3.10311 0.00304 0.01471 0.00000 0.01471 -3.08840 D32 0.03170 0.00074 -0.00066 0.00000 -0.00066 0.03104 D33 -1.09356 0.00406 0.01230 0.00000 0.01228 -1.08128 D34 2.04125 0.00176 -0.00307 0.00000 -0.00309 2.03817 D35 -1.00944 -0.00176 0.00871 0.00000 0.00859 -1.00085 D36 -3.13473 -0.00156 -0.00205 0.00000 -0.00215 -3.13688 D37 1.04255 -0.00300 -0.01148 0.00000 -0.01153 1.03102 D38 -0.07336 -0.00004 0.00969 0.00000 0.00970 -0.06366 D39 3.04328 -0.00163 0.01192 0.00000 0.01196 3.05523 D40 3.07527 0.00235 0.02574 0.00000 0.02571 3.10099 D41 -0.09128 0.00076 0.02796 0.00000 0.02797 -0.06331 D42 0.04126 -0.00040 -0.01508 0.00000 -0.01507 0.02619 D43 3.13431 0.00195 0.04227 0.00000 0.04228 -3.10659 D44 -3.10816 -0.00302 -0.03269 0.00000 -0.03269 -3.14085 D45 -0.01511 -0.00067 0.02466 0.00000 0.02466 0.00955 D46 -2.91227 -0.01318 -0.26440 0.00000 -0.26439 3.10653 D47 0.25658 -0.01141 -0.26692 0.00000 -0.26693 -0.01036 D48 -3.02164 -0.01035 -0.16555 0.00000 -0.16555 3.09599 D49 0.02761 -0.00091 -0.00137 0.00000 -0.00130 0.02631 D50 2.81753 0.00189 0.05916 0.00000 0.05954 2.87707 Item Value Threshold Converged? Maximum Force 0.045572 0.000450 NO RMS Force 0.007921 0.000300 NO Maximum Displacement 0.610251 0.001800 NO RMS Displacement 0.088031 0.001200 NO Predicted change in Energy=-1.349006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047458 0.742798 -0.733847 2 6 0 1.351254 0.316270 -0.497457 3 6 0 0.696899 2.667303 0.486596 4 6 0 -0.407614 1.928779 -0.220749 5 1 0 -0.679326 0.085186 -1.315345 6 1 0 -1.372253 2.399431 -0.293500 7 1 0 0.425264 3.667836 0.860881 8 1 0 1.608111 -0.659717 -0.932622 9 6 0 1.340603 1.758575 1.529356 10 6 0 1.745656 0.458560 0.941610 11 6 0 1.523481 2.137096 2.800943 12 6 0 2.412223 -0.487226 1.590425 13 1 0 1.213507 3.095535 3.195486 14 1 0 2.004859 1.525037 3.552372 15 1 0 2.745491 -0.426043 2.607604 16 1 0 2.615968 -1.426071 1.091060 17 16 0 2.430821 1.688695 -1.343036 18 8 0 1.729472 2.901532 -0.511608 19 8 0 3.143596 0.869753 -2.260220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481284 0.000000 3 C 2.397346 2.631330 0.000000 4 C 1.341466 2.402159 1.505226 0.000000 5 H 1.081597 2.201271 3.436323 2.161204 0.000000 6 H 2.166430 3.434916 2.227486 1.075795 2.622985 7 H 3.364888 3.733033 1.102243 2.210866 4.334912 8 H 2.178869 1.099043 3.730087 3.357115 2.435924 9 C 2.842641 2.487635 1.525612 2.479536 3.869454 10 C 2.470467 1.498904 2.487062 2.854679 3.333735 11 C 4.111770 3.771539 2.514072 3.592095 5.099659 12 C 3.600727 2.475988 3.756572 4.131454 4.281219 13 H 4.750270 4.623972 2.790762 3.957274 5.743921 14 H 4.816178 4.276614 3.523423 4.496607 5.742185 15 H 4.509108 3.483724 4.273663 4.846322 5.232615 16 H 3.889488 2.675564 4.561131 4.702968 4.351281 17 S 2.721709 1.940108 2.704018 3.061680 3.499288 18 O 2.804817 2.612820 1.455157 2.366006 3.792111 19 O 3.539599 2.574135 4.094205 4.229902 4.015353 6 7 8 9 10 6 H 0.000000 7 H 2.484454 0.000000 8 H 4.318499 4.831511 0.000000 9 C 3.330629 2.220356 3.461363 0.000000 10 C 3.874769 3.471225 2.186826 1.483089 0.000000 11 C 4.246136 2.704272 4.665708 1.339274 2.514749 12 C 5.119007 4.663130 2.653699 2.489121 1.326569 13 H 4.398152 2.529671 5.594543 2.140001 3.509527 14 H 5.192320 3.785608 5.004571 2.142048 2.832073 15 H 5.775425 5.019397 3.725780 2.812274 2.134884 16 H 5.697138 5.549780 2.387124 3.458414 2.081252 17 S 4.008746 3.577221 2.521969 3.073125 2.683708 18 O 3.149662 2.042525 3.588102 2.371309 2.842572 19 O 5.157596 4.995986 2.541556 4.289718 3.517817 11 12 13 14 15 11 C 0.000000 12 C 3.023620 0.000000 13 H 1.081829 4.104792 0.000000 14 H 1.082121 2.839786 1.794455 0.000000 15 H 2.846115 1.072130 3.885112 2.290816 0.000000 16 H 4.100413 1.082731 5.180775 3.891086 1.821191 17 S 4.265781 3.652420 4.905022 4.916630 4.492070 18 O 3.405846 4.045785 3.747853 4.299594 4.672744 19 O 5.463177 4.147743 6.200329 5.959224 5.053048 16 17 18 19 16 H 0.000000 17 S 3.957382 0.000000 18 O 4.699209 1.629152 0.000000 19 O 4.096374 1.421246 3.030762 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 0.336562 -0.676019 1.736135 2 6 0 0.517139 0.558856 0.938215 3 6 0 -0.802560 -1.381871 -0.251689 4 6 0 -0.353169 -1.669504 1.155798 5 1 0 0.783585 -0.705146 2.720601 6 1 0 -0.579497 -2.632849 1.577790 7 1 0 -1.319635 -2.214120 -0.756599 8 1 0 1.086661 1.349145 1.447118 9 6 0 -1.555482 -0.055627 -0.292630 10 6 0 -0.772399 1.033691 0.339603 11 6 0 -2.760503 0.071851 -0.863006 12 6 0 -1.137758 2.308722 0.363935 13 1 0 -3.303607 -0.747378 -1.314954 14 1 0 -3.302082 1.006046 -0.933416 15 1 0 -2.031418 2.707451 -0.074073 16 1 0 -0.523849 3.023270 0.897643 17 16 0 1.498288 -0.013916 -0.634458 18 8 0 0.410020 -1.161522 -1.025366 19 8 0 2.638262 0.823479 -0.496003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5179114 1.0133032 0.8707629 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 350.6054158630 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 Lowest energy guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004214 -0.002710 0.000857 Ang= -0.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011755 0.005784 -0.000583 Ang= 1.50 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) = -0.840801610093E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9998 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 0.000774776 -0.004107414 -0.002358476 2 6 -0.001515816 0.000849962 0.000805483 3 6 -0.001183277 0.001134782 0.001315628 4 6 -0.000992886 0.003503452 0.002993514 5 1 -0.002348362 0.000250515 -0.000526094 6 1 -0.002009251 -0.000474450 -0.001117617 7 1 -0.000315744 0.001290966 0.000239336 8 1 0.000484275 -0.001849699 -0.001500595 9 6 0.001472436 0.004460854 0.007710894 10 6 -0.004837267 0.013122196 -0.001888479 11 6 -0.000824126 -0.001547905 -0.006095593 12 6 0.002158579 -0.013036456 -0.000121403 13 1 -0.000205116 -0.000338682 -0.001499834 14 1 -0.000801160 -0.000920730 -0.001361530 15 1 0.001016496 -0.000131950 0.002243395 16 1 0.005010184 -0.002960523 0.003853540 17 16 -0.003615848 0.003883144 0.008594357 18 8 0.004829121 -0.002824914 -0.004954569 19 8 0.002902985 -0.000303148 -0.006331956 ------------------------------------------------------------------- Cartesian Forces: Max 0.013122196 RMS 0.003827426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018534704 RMS 0.002724895 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00265 0.00365 0.00403 0.00430 Eigenvalues --- 0.00443 0.00679 0.01231 0.01455 0.02851 Eigenvalues --- 0.03506 0.04569 0.04777 0.05670 0.06454 Eigenvalues --- 0.07584 0.08037 0.08279 0.10681 0.11113 Eigenvalues --- 0.12513 0.13442 0.15968 0.15997 0.16073 Eigenvalues --- 0.16417 0.16762 0.18675 0.20302 0.24925 Eigenvalues --- 0.25121 0.26913 0.27397 0.27754 0.28188 Eigenvalues --- 0.29482 0.29929 0.30919 0.31204 0.31481 Eigenvalues --- 0.31581 0.31963 0.36759 0.37029 0.37230 Eigenvalues --- 0.37560 0.41131 0.58558 0.63273 0.70828 Eigenvalues --- 0.85440 RFO step: Lambda=-2.81149529D-03 EMin= 2.39148137D-03 Quartic linear search produced a step of 0.00110. Iteration 1 RMS(Cart)= 0.03122156 RMS(Int)= 0.00113941 Iteration 2 RMS(Cart)= 0.00111005 RMS(Int)= 0.00002864 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00002857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79922 0.00256 -0.00001 0.00395 0.00393 2.80315 R2 2.53500 0.00373 -0.00002 -0.00605 -0.00613 2.52888 R3 2.04392 0.00150 0.00000 0.00397 0.00396 2.04789 R4 2.07689 0.00235 0.00000 0.00945 0.00945 2.08634 R5 2.83252 0.00379 -0.00001 0.00724 0.00725 2.83977 R6 3.66627 0.00257 0.00001 -0.01943 -0.01941 3.64686 R7 2.84446 0.00134 0.00000 0.00041 0.00039 2.84485 R8 2.08294 0.00133 0.00000 0.00318 0.00318 2.08612 R9 2.88299 0.00059 0.00000 -0.00076 -0.00075 2.88224 R10 2.74985 0.00281 0.00000 0.00355 0.00354 2.75339 R11 2.03296 0.00167 0.00000 0.00582 0.00582 2.03878 R12 2.80263 0.00241 0.00000 0.00440 0.00444 2.80707 R13 2.53086 -0.00955 0.00001 -0.01662 -0.01661 2.51425 R14 2.50685 0.01853 -0.00001 0.02170 0.02168 2.52854 R15 2.04436 -0.00079 0.00000 -0.00214 -0.00214 2.04222 R16 2.04491 -0.00078 0.00000 -0.00223 -0.00223 2.04268 R17 2.02603 0.00244 0.00000 0.01512 0.01512 2.04115 R18 2.04607 0.00173 0.00000 -0.00513 -0.00514 2.04093 R19 3.07865 -0.00396 0.00000 -0.01317 -0.01317 3.06548 R20 2.68577 0.00572 0.00000 0.00917 0.00918 2.69494 A1 2.03425 -0.00040 0.00000 -0.00046 -0.00047 2.03378 A2 2.05145 0.00214 0.00000 0.01653 0.01653 2.06798 A3 2.19731 -0.00175 0.00000 -0.01615 -0.01615 2.18116 A4 1.99676 -0.00058 0.00000 -0.00536 -0.00539 1.99137 A5 1.95448 0.00054 0.00001 -0.00161 -0.00160 1.95288 A6 1.82573 -0.00033 -0.00001 -0.00016 -0.00014 1.82560 A7 1.98553 0.00032 0.00000 0.00068 0.00068 1.98621 A8 1.90241 0.00051 0.00000 0.00490 0.00490 1.90732 A9 1.77713 -0.00050 -0.00001 0.00292 0.00288 1.78001 A10 2.00877 -0.00033 0.00000 0.00051 0.00048 2.00925 A11 1.91618 -0.00002 0.00001 -0.00537 -0.00535 1.91083 A12 1.85179 0.00043 -0.00001 0.00025 0.00027 1.85206 A13 1.99607 0.00029 0.00000 0.00241 0.00242 1.99849 A14 1.83557 0.00052 0.00000 0.00184 0.00185 1.83742 A15 1.83936 -0.00091 0.00000 0.00071 0.00066 1.84002 A16 2.00040 -0.00037 0.00000 0.00257 0.00255 2.00295 A17 2.21637 -0.00149 0.00000 -0.01683 -0.01683 2.19954 A18 2.06587 0.00184 0.00000 0.01399 0.01398 2.07985 A19 1.94603 0.00180 0.00000 0.00496 0.00491 1.95093 A20 2.13913 -0.00086 0.00000 -0.00196 -0.00200 2.13713 A21 2.19780 -0.00094 0.00000 -0.00264 -0.00268 2.19511 A22 1.97341 -0.00206 0.00000 -0.00765 -0.00766 1.96575 A23 2.13424 0.00198 0.00000 0.00603 0.00604 2.14028 A24 2.17530 0.00008 0.00000 0.00168 0.00168 2.17698 A25 2.16221 -0.00081 0.00000 -0.00683 -0.00685 2.15536 A26 2.16542 -0.00110 0.00000 -0.00919 -0.00921 2.15620 A27 1.95553 0.00192 0.00000 0.01594 0.01592 1.97145 A28 2.18895 -0.00394 0.00000 -0.04068 -0.04068 2.14827 A29 2.01369 -0.00458 0.00000 -0.04480 -0.04480 1.96890 A30 1.63549 0.00105 0.00000 0.00823 0.00821 1.64370 A31 1.72412 0.00407 -0.00001 0.03375 0.03369 1.75781 A32 2.91401 -0.00533 0.00002 -0.04394 -0.04389 2.87011 A33 2.13617 0.00077 0.00000 -0.00344 -0.00345 2.13272 A34 4.20264 -0.00852 0.00000 -0.08548 -0.08548 4.11716 A35 3.09599 0.00200 0.00007 0.07106 0.07113 3.16712 D1 3.14143 0.00076 0.00000 0.00478 0.00480 -3.13695 D2 0.84934 0.00032 -0.00001 0.01036 0.01035 0.85969 D3 -1.06149 0.00085 -0.00001 0.00774 0.00776 -1.05373 D4 -0.01889 0.00044 0.00000 0.00002 0.00001 -0.01887 D5 -2.31098 0.00001 0.00000 0.00559 0.00556 -2.30542 D6 2.06138 0.00053 0.00000 0.00298 0.00297 2.06435 D7 0.03271 0.00031 0.00000 -0.00863 -0.00863 0.02408 D8 3.13779 -0.00024 0.00000 -0.01714 -0.01704 3.12076 D9 -3.08838 0.00061 -0.00001 -0.00383 -0.00391 -3.09229 D10 0.01670 0.00006 0.00000 -0.01234 -0.01231 0.00439 D11 -0.80109 -0.00023 0.00001 0.00233 0.00232 -0.79877 D12 2.36260 -0.00013 0.00001 -0.00088 -0.00088 2.36172 D13 -3.09886 -0.00020 0.00001 0.01091 0.01092 -3.08794 D14 0.06483 -0.00011 0.00001 0.00770 0.00772 0.07255 D15 1.14049 -0.00065 0.00001 0.00303 0.00303 1.14352 D16 -1.97901 -0.00056 0.00001 -0.00018 -0.00017 -1.97917 D17 0.95759 -0.00002 0.00000 0.00277 0.00276 0.96035 D18 -2.11849 0.00148 0.00000 0.01591 0.01600 -2.10249 D19 3.10042 -0.00062 0.00000 -0.00107 -0.00110 3.09932 D20 0.02434 0.00088 0.00000 0.01208 0.01214 0.03649 D21 -1.07972 -0.00029 -0.00001 0.00343 0.00342 -1.07630 D22 2.12739 0.00121 0.00000 0.01657 0.01666 2.14405 D23 3.08309 -0.00030 0.00001 0.00337 0.00336 3.08645 D24 -0.02535 0.00027 0.00000 0.01177 0.01182 -0.01354 D25 -0.91821 -0.00020 0.00001 0.00223 0.00224 -0.91596 D26 2.25653 0.00036 0.00000 0.01063 0.01070 2.26723 D27 1.06122 -0.00104 0.00001 0.00066 0.00064 1.06187 D28 -2.04722 -0.00048 0.00001 0.00906 0.00910 -2.03812 D29 0.90616 0.00071 -0.00001 0.00798 0.00800 0.91415 D30 -2.25758 0.00063 0.00000 0.02488 0.02492 -2.23266 D31 -3.08840 0.00048 -0.00001 0.00588 0.00589 -3.08251 D32 0.03104 0.00040 0.00000 0.02279 0.02281 0.05386 D33 -1.08128 0.00068 -0.00001 0.00979 0.00980 -1.07148 D34 2.03817 0.00060 0.00000 0.02670 0.02673 2.06489 D35 -1.00085 0.00024 0.00000 0.01035 0.01032 -0.99052 D36 -3.13688 0.00014 0.00000 0.00869 0.00868 -3.12819 D37 1.03102 0.00000 0.00000 0.00470 0.00468 1.03571 D38 -0.06366 -0.00018 0.00000 -0.00974 -0.00972 -0.07337 D39 3.05523 -0.00025 -0.00001 -0.00638 -0.00638 3.04886 D40 3.10099 -0.00010 -0.00001 -0.02735 -0.02734 3.07365 D41 -0.06331 -0.00017 -0.00001 -0.02399 -0.02400 -0.08731 D42 0.02619 -0.00002 0.00001 -0.05714 -0.05710 -0.03091 D43 -3.10659 -0.00059 -0.00002 -0.04428 -0.04427 3.13232 D44 -3.14085 -0.00008 0.00001 -0.03761 -0.03763 3.10471 D45 0.00955 -0.00065 -0.00001 -0.02475 -0.02479 -0.01524 D46 3.10653 0.00151 0.00011 -0.01691 -0.01680 3.08973 D47 -0.01036 0.00164 0.00011 -0.02040 -0.02029 -0.03064 D48 3.09599 0.00200 0.00007 0.07106 0.07113 -3.11606 D49 0.02631 -0.00041 0.00000 -0.00958 -0.00957 0.01674 D50 2.87707 -0.00018 -0.00002 -0.01120 -0.01116 2.86591 Item Value Threshold Converged? Maximum Force 0.018535 0.000450 NO RMS Force 0.002725 0.000300 NO Maximum Displacement 0.170572 0.001800 NO RMS Displacement 0.031072 0.001200 NO Predicted change in Energy=-1.464331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055232 0.751387 -0.726697 2 6 0 1.345027 0.317136 -0.500709 3 6 0 0.708703 2.672489 0.485929 4 6 0 -0.402041 1.939517 -0.217860 5 1 0 -0.709855 0.106917 -1.301605 6 1 0 -1.369009 2.409776 -0.306200 7 1 0 0.443999 3.676688 0.860331 8 1 0 1.588850 -0.665536 -0.940958 9 6 0 1.343174 1.756107 1.527069 10 6 0 1.748027 0.452769 0.940617 11 6 0 1.502501 2.120720 2.796662 12 6 0 2.418738 -0.502257 1.595166 13 1 0 1.223544 3.092877 3.177447 14 1 0 1.942010 1.482873 3.550593 15 1 0 2.752648 -0.393793 2.616647 16 1 0 2.706231 -1.447447 1.158825 17 16 0 2.419189 1.678790 -1.347078 18 8 0 1.743365 2.896459 -0.515196 19 8 0 3.130686 0.897857 -2.305035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483364 0.000000 3 C 2.396809 2.631739 0.000000 4 C 1.338225 2.400910 1.505430 0.000000 5 H 1.083694 2.215438 3.433620 2.151204 0.000000 6 H 2.157100 3.432632 2.239056 1.078876 2.593931 7 H 3.365304 3.735086 1.103929 2.212699 4.329967 8 H 2.180959 1.104044 3.735382 3.357502 2.451692 9 C 2.836276 2.486468 1.525216 2.474710 3.864733 10 C 2.474036 1.502739 2.492809 2.859245 3.344901 11 C 4.088479 3.761697 2.504806 3.570358 5.074024 12 C 3.617070 2.493381 3.772750 4.148026 4.307026 13 H 4.728656 4.609591 2.772374 3.937115 5.719782 14 H 4.776950 4.257743 3.511182 4.461428 5.698199 15 H 4.513710 3.493526 4.256731 4.840540 5.252841 16 H 4.001967 2.778612 4.627827 4.798765 4.487695 17 S 2.714353 1.929836 2.696872 3.049992 3.501967 18 O 2.807315 2.609940 1.457031 2.367892 3.797141 19 O 3.558466 2.604114 4.099366 4.233381 4.047495 6 7 8 9 10 6 H 0.000000 7 H 2.500571 0.000000 8 H 4.313860 4.838412 0.000000 9 C 3.338277 2.222990 3.466392 0.000000 10 C 3.885916 3.478590 2.194600 1.485437 0.000000 11 C 4.237555 2.700156 4.662669 1.330486 2.507438 12 C 5.142194 4.680081 2.673443 2.502336 1.338044 13 H 4.395879 2.513475 5.587520 2.127208 3.499809 14 H 5.166899 3.780790 4.991434 2.127889 2.812600 15 H 5.778503 4.998332 3.752975 2.792108 2.129555 16 H 5.799315 5.609238 2.503800 3.500898 2.139296 17 S 3.996025 3.572901 2.519973 3.069936 2.680883 18 O 3.157121 2.046750 3.590676 2.373058 2.844475 19 O 5.150582 4.995971 2.584988 4.314721 3.555855 11 12 13 14 15 11 C 0.000000 12 C 3.027060 0.000000 13 H 1.080696 4.105740 0.000000 14 H 1.080939 2.826961 1.802095 0.000000 15 H 2.813903 1.080132 3.848315 2.247501 0.000000 16 H 4.106494 1.080014 5.185339 3.858933 1.799330 17 S 4.266872 3.662481 4.888818 4.924760 4.485300 18 O 3.410013 4.057219 3.734221 4.309098 4.653262 19 O 5.493059 4.204611 6.205878 6.003630 5.102375 16 17 18 19 16 H 0.000000 17 S 4.016877 0.000000 18 O 4.753838 1.622184 0.000000 19 O 4.204633 1.426102 3.020363 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 0.323807 -0.673785 1.736278 2 6 0 0.503630 0.565037 0.940444 3 6 0 -0.784436 -1.387580 -0.265468 4 6 0 -0.343406 -1.672114 1.145508 5 1 0 0.753399 -0.716486 2.730271 6 1 0 -0.545227 -2.641414 1.574111 7 1 0 -1.287362 -2.226388 -0.777451 8 1 0 1.062911 1.359983 1.464066 9 6 0 -1.553908 -0.071205 -0.302238 10 6 0 -0.788407 1.032581 0.331946 11 6 0 -2.761010 0.034961 -0.851625 12 6 0 -1.173482 2.313855 0.352323 13 1 0 -3.271459 -0.786909 -1.333160 14 1 0 -3.325304 0.956477 -0.880111 15 1 0 -2.077453 2.665511 -0.122924 16 1 0 -0.609302 3.108104 0.818476 17 16 0 1.499164 0.003948 -0.614663 18 8 0 0.432946 -1.146324 -1.028829 19 8 0 2.664110 0.817256 -0.491380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5225164 1.0094718 0.8657041 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 350.3223959860 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000795 0.002770 -0.004612 Ang= 0.62 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) = -0.960887645192E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9997 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 0.002287758 -0.007934017 -0.004120753 2 6 -0.001714197 -0.004248757 0.001753319 3 6 -0.001515389 0.002135398 0.000154275 4 6 -0.003053776 0.008024408 0.003871097 5 1 -0.000317616 -0.000422456 -0.000186829 6 1 -0.000429050 0.000107379 0.000250141 7 1 0.000048813 0.000342237 -0.000062874 8 1 0.000173530 0.000174620 0.000103305 9 6 -0.000467898 -0.001624562 -0.002706084 10 6 0.000812381 -0.002064386 -0.000226606 11 6 0.001585762 0.001554018 0.003157903 12 6 0.001128211 0.002747388 -0.000725067 13 1 -0.001020236 -0.000155352 0.000398844 14 1 0.000035167 -0.000257846 0.000342838 15 1 -0.000964323 -0.000763879 0.000668326 16 1 -0.000756700 0.000358773 -0.000458114 17 16 0.004267530 0.003280598 0.002683853 18 8 0.001838977 -0.001939757 -0.002990977 19 8 -0.001938943 0.000686193 -0.001906597 ------------------------------------------------------------------- Cartesian Forces: Max 0.008024408 RMS 0.002329797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008901763 RMS 0.001210088 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -1.20D-03 DEPred=-1.46D-03 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.0248D+00 6.1251D-01 Trust test= 8.20D-01 RLast= 2.04D-01 DXMaxT set to 6.13D-01 ITU= 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00274 0.00393 0.00415 0.00438 Eigenvalues --- 0.00466 0.00676 0.01219 0.01494 0.02841 Eigenvalues --- 0.03178 0.04581 0.04788 0.05543 0.06318 Eigenvalues --- 0.07533 0.07890 0.08045 0.10678 0.11652 Eigenvalues --- 0.12507 0.13322 0.15950 0.15995 0.16041 Eigenvalues --- 0.16391 0.16780 0.18691 0.20241 0.24931 Eigenvalues --- 0.25071 0.27344 0.27616 0.27872 0.28404 Eigenvalues --- 0.29744 0.29949 0.31083 0.31474 0.31581 Eigenvalues --- 0.31604 0.36076 0.36750 0.37066 0.37230 Eigenvalues --- 0.39286 0.46209 0.55857 0.64144 0.70695 Eigenvalues --- 0.84580 RFO step: Lambda=-8.90931435D-04 EMin= 2.38998229D-03 Quartic linear search produced a step of -0.11956. Iteration 1 RMS(Cart)= 0.03671115 RMS(Int)= 0.00275885 Iteration 2 RMS(Cart)= 0.00244860 RMS(Int)= 0.00114842 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00114841 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80315 0.00043 -0.00047 0.00199 0.00154 2.80469 R2 2.52888 0.00890 0.00073 0.01017 0.01083 2.53971 R3 2.04789 0.00054 -0.00047 0.00296 0.00248 2.05037 R4 2.08634 -0.00016 -0.00113 0.00486 0.00373 2.09007 R5 2.83977 0.00001 -0.00087 0.00330 0.00242 2.84219 R6 3.64686 0.00360 0.00232 0.00356 0.00592 3.65278 R7 2.84485 0.00030 -0.00005 0.00027 0.00013 2.84498 R8 2.08612 0.00028 -0.00038 0.00229 0.00190 2.08803 R9 2.88224 0.00156 0.00009 0.00299 0.00313 2.88537 R10 2.75339 0.00238 -0.00042 0.00460 0.00415 2.75754 R11 2.03878 0.00041 -0.00070 0.00405 0.00336 2.04214 R12 2.80707 0.00135 -0.00053 0.00500 0.00452 2.81159 R13 2.51425 0.00411 0.00199 0.00370 0.00568 2.51994 R14 2.52854 -0.00222 -0.00259 -0.00012 -0.00271 2.52583 R15 2.04222 0.00026 0.00026 0.00020 0.00046 2.04268 R16 2.04268 0.00041 0.00027 0.00042 0.00069 2.04337 R17 2.04115 0.00026 -0.00181 0.01203 0.01022 2.05138 R18 2.04093 -0.00033 0.00061 -0.00503 -0.00441 2.03652 R19 3.06548 -0.00133 0.00157 -0.00899 -0.00740 3.05809 R20 2.69494 -0.00006 -0.00110 0.00573 0.00463 2.69957 A1 2.03378 -0.00070 0.00006 0.00106 0.00117 2.03495 A2 2.06798 0.00029 -0.00198 0.00958 0.00754 2.07552 A3 2.18116 0.00041 0.00193 -0.01093 -0.00906 2.17210 A4 1.99137 -0.00042 0.00064 -0.00297 -0.00241 1.98897 A5 1.95288 0.00020 0.00019 0.00460 0.00475 1.95763 A6 1.82560 0.00008 0.00002 -0.00349 -0.00338 1.82222 A7 1.98621 0.00045 -0.00008 0.00177 0.00177 1.98798 A8 1.90732 0.00055 -0.00059 0.00502 0.00440 1.91172 A9 1.78001 -0.00093 -0.00034 -0.00557 -0.00594 1.77407 A10 2.00925 -0.00041 -0.00006 0.00185 0.00176 2.01101 A11 1.91083 -0.00012 0.00064 -0.00678 -0.00615 1.90468 A12 1.85206 0.00052 -0.00003 -0.00074 -0.00071 1.85135 A13 1.99849 0.00047 -0.00029 0.00318 0.00294 2.00144 A14 1.83742 0.00042 -0.00022 0.00191 0.00169 1.83911 A15 1.84002 -0.00091 -0.00008 0.00073 0.00055 1.84057 A16 2.00295 -0.00091 -0.00030 -0.00028 -0.00065 2.00230 A17 2.19954 0.00052 0.00201 -0.00958 -0.00760 2.19194 A18 2.07985 0.00038 -0.00167 0.00914 0.00744 2.08728 A19 1.95093 0.00042 -0.00059 0.00290 0.00224 1.95317 A20 2.13713 -0.00016 0.00024 -0.00151 -0.00124 2.13589 A21 2.19511 -0.00027 0.00032 -0.00134 -0.00099 2.19413 A22 1.96575 0.00077 0.00092 -0.00184 -0.00112 1.96463 A23 2.14028 -0.00033 -0.00072 0.00223 0.00151 2.14179 A24 2.17698 -0.00044 -0.00020 -0.00003 -0.00022 2.17676 A25 2.15536 0.00009 0.00082 -0.00129 -0.00717 2.14819 A26 2.15620 0.00001 0.00110 -0.00367 -0.00927 2.14693 A27 1.97145 -0.00008 -0.00190 0.00871 -0.00002 1.97143 A28 2.14827 0.00096 0.00486 -0.00455 0.00031 2.14858 A29 1.96890 0.00036 0.00536 -0.01328 -0.00792 1.96097 A30 1.64370 0.00062 -0.00098 0.00123 0.00012 1.64382 A31 1.75781 0.00062 -0.00403 0.01498 0.01059 1.76840 A32 2.87011 -0.00138 0.00525 -0.02062 -0.01533 2.85478 A33 2.13272 0.00091 0.00041 0.00579 0.00628 2.13900 A34 4.11716 0.00132 0.01022 -0.01783 -0.00761 4.10955 A35 3.16712 -0.00033 -0.00850 -0.08008 -0.08858 3.07854 D1 -3.13695 0.00016 -0.00057 -0.00104 -0.00159 -3.13854 D2 0.85969 -0.00030 -0.00124 -0.00515 -0.00638 0.85331 D3 -1.05373 0.00065 -0.00093 0.00118 0.00026 -1.05347 D4 -0.01887 0.00018 0.00000 -0.01409 -0.01410 -0.03298 D5 -2.30542 -0.00028 -0.00066 -0.01821 -0.01890 -2.32432 D6 2.06435 0.00067 -0.00035 -0.01188 -0.01225 2.05209 D7 0.02408 0.00026 0.00103 -0.00069 0.00034 0.02443 D8 3.12076 0.00009 0.00204 -0.01941 -0.01727 3.10348 D9 -3.09229 0.00024 0.00047 0.01299 0.01337 -3.07892 D10 0.00439 0.00008 0.00147 -0.00574 -0.00425 0.00014 D11 -0.79877 -0.00027 -0.00028 0.02162 0.02132 -0.77745 D12 2.36172 -0.00020 0.00011 0.00131 0.00138 2.36310 D13 -3.08794 -0.00028 -0.00131 0.01993 0.01866 -3.06929 D14 0.07255 -0.00021 -0.00092 -0.00038 -0.00129 0.07126 D15 1.14352 -0.00058 -0.00036 0.01653 0.01620 1.15973 D16 -1.97917 -0.00051 0.00002 -0.00379 -0.00374 -1.98291 D17 0.96035 0.00034 -0.00033 0.00386 0.00343 0.96378 D18 -2.10249 0.00101 -0.00191 0.02168 0.02015 -2.08234 D19 3.09932 0.00018 0.00013 0.00098 0.00095 3.10027 D20 0.03649 0.00085 -0.00145 0.01880 0.01767 0.05415 D21 -1.07630 0.00046 -0.00041 0.00233 0.00181 -1.07449 D22 2.14405 0.00113 -0.00199 0.02014 0.01853 2.16258 D23 3.08645 -0.00010 -0.00040 -0.00205 -0.00246 3.08399 D24 -0.01354 0.00004 -0.00141 0.01579 0.01442 0.00088 D25 -0.91596 0.00010 -0.00027 -0.00223 -0.00247 -0.91843 D26 2.26723 0.00024 -0.00128 0.01561 0.01441 2.28164 D27 1.06187 -0.00074 -0.00008 -0.00493 -0.00504 1.05682 D28 -2.03812 -0.00060 -0.00109 0.01291 0.01183 -2.02629 D29 0.91415 0.00081 -0.00096 0.01967 0.01874 0.93289 D30 -2.23266 0.00052 -0.00298 0.02974 0.02678 -2.20588 D31 -3.08251 0.00054 -0.00070 0.01882 0.01814 -3.06438 D32 0.05386 0.00025 -0.00273 0.02890 0.02618 0.08004 D33 -1.07148 0.00072 -0.00117 0.02326 0.02208 -1.04940 D34 2.06489 0.00043 -0.00320 0.03333 0.03012 2.09502 D35 -0.99052 -0.00034 -0.00123 0.00829 0.00703 -0.98349 D36 -3.12819 -0.00036 -0.00104 0.00555 0.00448 -3.12372 D37 1.03571 -0.00066 -0.00056 0.00061 0.00000 1.03571 D38 -0.07337 -0.00029 0.00116 -0.02757 -0.02640 -0.09977 D39 3.04886 -0.00036 0.00076 -0.00673 -0.00596 3.04289 D40 3.07365 0.00001 0.00327 -0.03805 -0.03477 3.03888 D41 -0.08731 -0.00006 0.00287 -0.01721 -0.01433 -0.10164 D42 -0.03091 0.00108 0.00683 0.16053 0.16682 0.13591 D43 3.13232 0.00005 0.00529 -0.06947 -0.06363 3.06869 D44 3.10471 0.00075 0.00450 0.17207 0.17603 -3.00245 D45 -0.01524 -0.00028 0.00296 -0.05792 -0.05442 -0.06967 D46 3.08973 0.00080 0.00201 0.10080 0.10282 -3.09064 D47 -0.03064 0.00087 0.00243 0.07800 0.08042 0.04978 D48 -3.11606 -0.00033 -0.00850 -0.08008 -0.08858 3.07854 D49 0.01674 -0.00011 0.00114 -0.00836 -0.00720 0.00954 D50 2.86591 -0.00114 0.00133 -0.05318 -0.05151 2.81440 Item Value Threshold Converged? Maximum Force 0.008902 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.240747 0.001800 NO RMS Displacement 0.036589 0.001200 NO Predicted change in Energy=-5.040362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054823 0.752237 -0.707044 2 6 0 1.346655 0.311414 -0.496517 3 6 0 0.733834 2.685017 0.479368 4 6 0 -0.390506 1.951724 -0.202302 5 1 0 -0.724719 0.116823 -1.276896 6 1 0 -1.356203 2.426939 -0.299302 7 1 0 0.481922 3.696024 0.847186 8 1 0 1.576103 -0.679148 -0.931734 9 6 0 1.370330 1.767990 1.521134 10 6 0 1.780065 0.462988 0.935704 11 6 0 1.519658 2.130586 2.795666 12 6 0 2.457260 -0.485747 1.589797 13 1 0 1.096146 3.037091 3.204708 14 1 0 1.908398 1.466544 3.555366 15 1 0 2.733202 -0.402514 2.636376 16 1 0 2.735715 -1.437058 1.166880 17 16 0 2.413195 1.664880 -1.372297 18 8 0 1.759509 2.888115 -0.538515 19 8 0 3.094816 0.889427 -2.359629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484179 0.000000 3 C 2.401081 2.638540 0.000000 4 C 1.343955 2.407261 1.505500 0.000000 5 H 1.085009 2.222037 3.436199 2.152514 0.000000 6 H 2.159738 3.437991 2.245258 1.080652 2.586716 7 H 3.371884 3.742845 1.104937 2.214754 4.333404 8 H 2.181575 1.106016 3.744093 3.364685 2.458961 9 C 2.833301 2.488592 1.526872 2.470735 3.865819 10 C 2.479738 1.504020 2.498050 2.867537 3.359966 11 C 4.080173 3.765340 2.508017 3.559288 5.067370 12 C 3.621967 2.494316 3.775843 4.154835 4.325044 13 H 4.674087 4.603384 2.771769 3.872451 5.650513 14 H 4.746853 4.250604 3.510846 4.431752 5.666199 15 H 4.503887 3.499604 4.264153 4.833020 5.247917 16 H 4.011447 2.784516 4.633756 4.809549 4.512337 17 S 2.714147 1.932969 2.699925 3.051541 3.500299 18 O 2.807521 2.609904 1.459227 2.369056 3.794293 19 O 3.559506 2.619419 4.105884 4.234383 4.044512 6 7 8 9 10 6 H 0.000000 7 H 2.510720 0.000000 8 H 4.318120 4.848084 0.000000 9 C 3.343977 2.227283 3.470935 0.000000 10 C 3.901092 3.485044 2.198499 1.487832 0.000000 11 C 4.235237 2.706301 4.668115 1.333494 2.511604 12 C 5.157028 4.684083 2.678051 2.503091 1.336611 13 H 4.320230 2.523763 5.581303 2.126080 3.498876 14 H 5.141833 3.786774 4.984824 2.125673 2.808242 15 H 5.774708 5.006744 3.761225 2.795045 2.133038 16 H 5.815837 5.615186 2.514618 3.501729 2.139365 17 S 3.992545 3.575117 2.527704 3.077359 2.678108 18 O 3.158728 2.050637 3.593553 2.376613 2.838130 19 O 5.140083 4.998786 2.608793 4.336594 3.573463 11 12 13 14 15 11 C 0.000000 12 C 3.029590 0.000000 13 H 1.080939 4.107427 0.000000 14 H 1.081302 2.824208 1.802590 0.000000 15 H 2.813300 1.085542 3.851472 2.240139 0.000000 16 H 4.106072 1.077678 5.182561 3.849704 1.797139 17 S 4.288030 3.660756 4.956466 4.957420 4.521724 18 O 3.427556 4.049631 3.804466 4.336230 4.675067 19 O 5.531606 4.230313 6.290389 6.060348 5.173002 16 17 18 19 16 H 0.000000 17 S 4.021623 0.000000 18 O 4.750628 1.618271 0.000000 19 O 4.240018 1.428551 3.015668 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 0.308843 -0.664379 1.735721 2 6 0 0.494248 0.574744 0.940117 3 6 0 -0.780339 -1.388343 -0.277919 4 6 0 -0.353025 -1.669781 1.137964 5 1 0 0.736209 -0.717327 2.731612 6 1 0 -0.539995 -2.643248 1.568329 7 1 0 -1.274777 -2.229446 -0.796534 8 1 0 1.046457 1.371736 1.472227 9 6 0 -1.554839 -0.072999 -0.314778 10 6 0 -0.788462 1.040119 0.307539 11 6 0 -2.773338 0.023497 -0.847842 12 6 0 -1.176392 2.319157 0.317543 13 1 0 -3.343207 -0.834228 -1.176455 14 1 0 -3.357613 0.932964 -0.821269 15 1 0 -2.121991 2.655173 -0.096385 16 1 0 -0.626562 3.119050 0.785782 17 16 0 1.507771 0.007102 -0.604851 18 8 0 0.446157 -1.138621 -1.028047 19 8 0 2.690964 0.796072 -0.469424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5323799 1.0035837 0.8592029 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 350.0209086420 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001834 0.001761 -0.000294 Ang= 0.29 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) = -0.874880714332E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9997 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 0.001583963 -0.002083610 -0.001601426 2 6 -0.001243321 -0.003545816 0.000845125 3 6 -0.001804822 0.000163624 0.000198787 4 6 -0.000975806 0.003019047 0.000368420 5 1 0.000657639 -0.000489960 0.000583867 6 1 0.000679335 -0.000257292 0.001043756 7 1 0.000516527 -0.000405373 -0.000333776 8 1 0.000208861 0.001382366 0.000668935 9 6 0.002322870 0.000264012 -0.001286581 10 6 0.000214736 0.000930429 -0.001608714 11 6 -0.013259500 -0.006509980 0.002183453 12 6 -0.003461146 -0.000092711 0.004812223 13 1 0.005517367 0.002914413 -0.000686496 14 1 0.004259758 0.001892176 -0.000155989 15 1 0.001468084 0.000922463 -0.002746803 16 1 0.000687761 0.000122577 -0.001714225 17 16 0.006409261 0.001286035 0.001445300 18 8 0.000390647 -0.001165584 -0.002044585 19 8 -0.004172214 0.001653184 0.000028731 ------------------------------------------------------------------- Cartesian Forces: Max 0.013259500 RMS 0.002834207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005662370 RMS 0.001212319 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 DE= 8.60D-04 DEPred=-5.04D-04 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.35D-01 DXMaxT set to 3.06D-01 ITU= -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73992. Iteration 1 RMS(Cart)= 0.02696411 RMS(Int)= 0.00139513 Iteration 2 RMS(Cart)= 0.00135161 RMS(Int)= 0.00022059 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00022058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80469 -0.00142 -0.00114 0.00000 -0.00114 2.80355 R2 2.53971 0.00277 -0.00801 0.00000 -0.00800 2.53171 R3 2.05037 -0.00043 -0.00184 0.00000 -0.00184 2.04853 R4 2.09007 -0.00146 -0.00276 0.00000 -0.00276 2.08731 R5 2.84219 -0.00147 -0.00179 0.00000 -0.00179 2.84040 R6 3.65278 0.00203 -0.00438 0.00000 -0.00439 3.64839 R7 2.84498 -0.00068 -0.00010 0.00000 -0.00008 2.84490 R8 2.08803 -0.00060 -0.00141 0.00000 -0.00141 2.08662 R9 2.88537 -0.00022 -0.00232 0.00000 -0.00233 2.88304 R10 2.75754 0.00111 -0.00307 0.00000 -0.00307 2.75447 R11 2.04214 -0.00081 -0.00248 0.00000 -0.00248 2.03965 R12 2.81159 -0.00090 -0.00335 0.00000 -0.00336 2.80824 R13 2.51994 0.00043 -0.00421 0.00000 -0.00421 2.51573 R14 2.52583 -0.00117 0.00200 0.00000 0.00200 2.52783 R15 2.04268 0.00002 -0.00034 0.00000 -0.00034 2.04234 R16 2.04337 0.00026 -0.00051 0.00000 -0.00051 2.04286 R17 2.05138 -0.00220 -0.00756 0.00000 -0.00756 2.04381 R18 2.03652 0.00074 0.00327 0.00000 0.00327 2.03978 R19 3.05809 -0.00152 0.00547 0.00000 0.00547 3.06356 R20 2.69957 -0.00291 -0.00343 0.00000 -0.00343 2.69615 A1 2.03495 -0.00010 -0.00087 0.00000 -0.00088 2.03408 A2 2.07552 -0.00070 -0.00558 0.00000 -0.00557 2.06995 A3 2.17210 0.00081 0.00671 0.00000 0.00672 2.17881 A4 1.98897 0.00008 0.00178 0.00000 0.00180 1.99076 A5 1.95763 -0.00025 -0.00351 0.00000 -0.00351 1.95412 A6 1.82222 0.00013 0.00250 0.00000 0.00248 1.82470 A7 1.98798 0.00029 -0.00131 0.00000 -0.00133 1.98666 A8 1.91172 0.00012 -0.00326 0.00000 -0.00325 1.90847 A9 1.77407 -0.00043 0.00440 0.00000 0.00440 1.77847 A10 2.01101 0.00016 -0.00130 0.00000 -0.00130 2.00971 A11 1.90468 -0.00044 0.00455 0.00000 0.00455 1.90923 A12 1.85135 0.00041 0.00053 0.00000 0.00051 1.85186 A13 2.00144 0.00017 -0.00218 0.00000 -0.00219 1.99925 A14 1.83911 -0.00023 -0.00125 0.00000 -0.00125 1.83786 A15 1.84057 -0.00006 -0.00041 0.00000 -0.00039 1.84018 A16 2.00230 -0.00039 0.00048 0.00000 0.00050 2.00279 A17 2.19194 0.00075 0.00562 0.00000 0.00563 2.19757 A18 2.08728 -0.00035 -0.00550 0.00000 -0.00550 2.08179 A19 1.95317 -0.00001 -0.00166 0.00000 -0.00164 1.95153 A20 2.13589 0.00014 0.00092 0.00000 0.00091 2.13680 A21 2.19413 -0.00014 0.00073 0.00000 0.00073 2.19485 A22 1.96463 0.00081 0.00083 0.00000 0.00087 1.96550 A23 2.14179 -0.00049 -0.00112 0.00000 -0.00112 2.14067 A24 2.17676 -0.00032 0.00017 0.00000 0.00016 2.17692 A25 2.14819 0.00115 0.00531 0.00000 0.00661 2.15480 A26 2.14693 0.00105 0.00686 0.00000 0.00816 2.15509 A27 1.97143 -0.00067 0.00001 0.00000 0.00131 1.97274 A28 2.14858 0.00075 -0.00023 0.00000 -0.00023 2.14835 A29 1.96097 0.00093 0.00586 0.00000 0.00586 1.96684 A30 1.64382 0.00022 -0.00009 0.00000 -0.00006 1.64375 A31 1.76840 0.00009 -0.00784 0.00000 -0.00777 1.76063 A32 2.85478 -0.00052 0.01135 0.00000 0.01134 2.86612 A33 2.13900 0.00011 -0.00465 0.00000 -0.00466 2.13434 A34 4.10955 0.00168 0.00563 0.00000 0.00563 4.11518 A35 3.07854 0.00104 0.06554 0.00000 0.06554 3.14409 D1 -3.13854 0.00010 0.00117 0.00000 0.00117 -3.13737 D2 0.85331 -0.00016 0.00472 0.00000 0.00472 0.85803 D3 -1.05347 0.00038 -0.00020 0.00000 -0.00020 -1.05367 D4 -0.03298 0.00034 0.01044 0.00000 0.01044 -0.02254 D5 -2.32432 0.00008 0.01399 0.00000 0.01399 -2.31032 D6 2.05209 0.00061 0.00907 0.00000 0.00907 2.06116 D7 0.02443 0.00016 -0.00025 0.00000 -0.00026 0.02417 D8 3.10348 0.00036 0.01278 0.00000 0.01276 3.11624 D9 -3.07892 -0.00005 -0.00989 0.00000 -0.00988 -3.08879 D10 0.00014 0.00014 0.00314 0.00000 0.00314 0.00328 D11 -0.77745 -0.00018 -0.01578 0.00000 -0.01577 -0.79322 D12 2.36310 0.00028 -0.00102 0.00000 -0.00101 2.36208 D13 -3.06929 -0.00033 -0.01380 0.00000 -0.01381 -3.08309 D14 0.07126 0.00013 0.00095 0.00000 0.00095 0.07221 D15 1.15973 -0.00035 -0.01199 0.00000 -0.01200 1.14773 D16 -1.98291 0.00011 0.00276 0.00000 0.00276 -1.98015 D17 0.96378 -0.00002 -0.00254 0.00000 -0.00252 0.96126 D18 -2.08234 0.00069 -0.01491 0.00000 -0.01499 -2.09732 D19 3.10027 0.00022 -0.00070 0.00000 -0.00067 3.09960 D20 0.05415 0.00092 -0.01307 0.00000 -0.01314 0.04102 D21 -1.07449 0.00038 -0.00134 0.00000 -0.00132 -1.07580 D22 2.16258 0.00109 -0.01371 0.00000 -0.01379 2.14879 D23 3.08399 -0.00004 0.00182 0.00000 0.00182 3.08581 D24 0.00088 -0.00027 -0.01067 0.00000 -0.01068 -0.00980 D25 -0.91843 -0.00006 0.00182 0.00000 0.00182 -0.91661 D26 2.28164 -0.00029 -0.01066 0.00000 -0.01068 2.27096 D27 1.05682 -0.00013 0.00373 0.00000 0.00374 1.06056 D28 -2.02629 -0.00035 -0.00876 0.00000 -0.00876 -2.03505 D29 0.93289 0.00035 -0.01386 0.00000 -0.01387 0.91902 D30 -2.20588 -0.00016 -0.01982 0.00000 -0.01982 -2.22570 D31 -3.06438 0.00033 -0.01342 0.00000 -0.01342 -3.07780 D32 0.08004 -0.00018 -0.01937 0.00000 -0.01938 0.06066 D33 -1.04940 0.00011 -0.01633 0.00000 -0.01633 -1.06574 D34 2.09502 -0.00040 -0.02229 0.00000 -0.02229 2.07273 D35 -0.98349 -0.00014 -0.00520 0.00000 -0.00520 -0.98869 D36 -3.12372 -0.00042 -0.00331 0.00000 -0.00331 -3.12702 D37 1.03571 -0.00048 0.00000 0.00000 0.00001 1.03572 D38 -0.09977 -0.00018 0.01953 0.00000 0.01953 -0.08024 D39 3.04289 -0.00065 0.00441 0.00000 0.00441 3.04730 D40 3.03888 0.00035 0.02573 0.00000 0.02572 3.06460 D41 -0.10164 -0.00012 0.01061 0.00000 0.01061 -0.09104 D42 0.13591 -0.00508 -0.12344 0.00000 -0.12342 0.01249 D43 3.06869 0.00427 0.04708 0.00000 0.04706 3.11576 D44 -3.00245 -0.00566 -0.13025 0.00000 -0.13023 -3.13268 D45 -0.06967 0.00369 0.04027 0.00000 0.04025 -0.02942 D46 -3.09064 -0.00131 -0.07608 0.00000 -0.07608 3.11647 D47 0.04978 -0.00079 -0.05950 0.00000 -0.05950 -0.00973 D48 3.07854 0.00104 0.06554 0.00000 0.06554 -3.13910 D49 0.00954 0.00011 0.00533 0.00000 0.00532 0.01486 D50 2.81440 -0.00185 0.03812 0.00000 0.03805 2.85245 Item Value Threshold Converged? Maximum Force 0.005662 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.177360 0.001800 NO RMS Displacement 0.027082 0.001200 NO Predicted change in Energy=-1.237824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055221 0.751573 -0.721782 2 6 0 1.345367 0.315551 -0.499903 3 6 0 0.715296 2.675621 0.484239 4 6 0 -0.399067 1.942640 -0.213855 5 1 0 -0.713880 0.109522 -1.295431 6 1 0 -1.365680 2.414273 -0.304367 7 1 0 0.453978 3.681581 0.857059 8 1 0 1.585414 -0.669157 -0.938964 9 6 0 1.350290 1.758952 1.525431 10 6 0 1.756342 0.455213 0.939133 11 6 0 1.507080 2.122934 2.796340 12 6 0 2.428726 -0.498256 1.593472 13 1 0 1.190001 3.080023 3.185545 14 1 0 1.933371 1.478983 3.552804 15 1 0 2.747615 -0.396053 2.621864 16 1 0 2.714229 -1.445191 1.161130 17 16 0 2.417589 1.675144 -1.353861 18 8 0 1.747624 2.894232 -0.521306 19 8 0 3.121483 0.895744 -2.319601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483574 0.000000 3 C 2.397945 2.633525 0.000000 4 C 1.339724 2.402559 1.505457 0.000000 5 H 1.084036 2.217163 3.434331 2.151565 0.000000 6 H 2.157802 3.434042 2.240684 1.079338 2.592090 7 H 3.367041 3.737121 1.104191 2.213246 4.330901 8 H 2.181129 1.104557 3.737666 3.359379 2.453602 9 C 2.835532 2.487048 1.525641 2.473684 3.865059 10 C 2.475525 1.503073 2.494176 2.861399 3.348846 11 C 4.086391 3.762712 2.505633 3.567517 5.072384 12 C 3.618351 2.493625 3.773557 4.149797 4.311743 13 H 4.715874 4.609661 2.772353 3.921059 5.703314 14 H 4.770294 4.257200 3.511658 4.454545 5.691111 15 H 4.511419 3.495441 4.258514 4.838636 5.251929 16 H 4.005120 2.780832 4.629796 4.802145 4.494859 17 S 2.714276 1.930647 2.697659 3.050363 3.501525 18 O 2.807388 2.609955 1.457605 2.368193 3.796430 19 O 3.558828 2.608163 4.101123 4.233725 4.046860 6 7 8 9 10 6 H 0.000000 7 H 2.503224 0.000000 8 H 4.314998 4.840946 0.000000 9 C 3.339776 2.224095 3.467598 0.000000 10 C 3.889888 3.480278 2.195603 1.486054 0.000000 11 C 4.236982 2.701706 4.664161 1.331268 2.508514 12 C 5.146080 4.681129 2.674624 2.502527 1.337671 13 H 4.376553 2.515045 5.587869 2.127652 3.500962 14 H 5.161034 3.782470 4.991147 2.128052 2.812600 15 H 5.777539 5.000241 3.755635 2.792620 2.130461 16 H 5.804206 5.611148 2.507359 3.501368 2.139712 17 S 3.995106 3.573475 2.521984 3.071884 2.680168 18 O 3.157544 2.047762 3.591446 2.373998 2.842845 19 O 5.147983 4.996763 2.591251 4.320477 3.560481 11 12 13 14 15 11 C 0.000000 12 C 3.027699 0.000000 13 H 1.080759 4.107703 0.000000 14 H 1.081034 2.827336 1.803000 0.000000 15 H 2.813301 1.081539 3.850585 2.246197 0.000000 16 H 4.106414 1.079406 5.186434 3.857542 1.798763 17 S 4.272437 3.662043 4.907838 4.934400 4.495016 18 O 3.414607 4.055263 3.753160 4.316920 4.658913 19 O 5.503194 4.211328 6.229633 6.019710 5.121191 16 17 18 19 16 H 0.000000 17 S 4.018665 0.000000 18 O 4.753473 1.621165 0.000000 19 O 4.214419 1.426739 3.019156 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 0.320052 -0.671196 1.736232 2 6 0 0.501334 0.567632 0.940347 3 6 0 -0.783439 -1.387734 -0.268517 4 6 0 -0.345881 -1.671374 1.143748 5 1 0 0.749132 -0.716515 2.730703 6 1 0 -0.543865 -2.641747 1.572873 7 1 0 -1.284249 -2.227151 -0.782137 8 1 0 1.058861 1.363134 1.466073 9 6 0 -1.554153 -0.071594 -0.305353 10 6 0 -0.788333 1.034639 0.325618 11 6 0 -2.764276 0.032067 -0.850451 12 6 0 -1.174093 2.315359 0.343221 13 1 0 -3.291713 -0.800864 -1.293256 14 1 0 -3.334932 0.950089 -0.865349 15 1 0 -2.089391 2.662736 -0.116437 16 1 0 -0.614042 3.111615 0.809523 17 16 0 1.501421 0.004635 -0.612153 18 8 0 0.436303 -1.144417 -1.028541 19 8 0 2.671220 0.811635 -0.486036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5250643 1.0078809 0.8639558 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 350.2384604105 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 Lowest energy guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000530 0.000429 -0.000067 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001305 -0.001330 0.000228 Ang= -0.22 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) = -0.972957443815E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9997 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 0.002083990 -0.006387951 -0.003442754 2 6 -0.001580657 -0.004065820 0.001520393 3 6 -0.001587683 0.001616330 0.000164509 4 6 -0.002491541 0.006705426 0.002947000 5 1 -0.000064220 -0.000436054 0.000017457 6 1 -0.000138015 0.000009843 0.000456792 7 1 0.000171241 0.000147104 -0.000137379 8 1 0.000178573 0.000488840 0.000253601 9 6 0.000296852 -0.001129958 -0.002190501 10 6 0.000685344 -0.001336124 -0.000599789 11 6 -0.002349971 -0.000337746 0.003000212 12 6 -0.000026033 0.002050571 0.000780905 13 1 0.000744524 0.000431433 -0.000003326 14 1 0.001105097 0.000299507 0.000079112 15 1 -0.000365830 -0.000343623 -0.000250502 16 1 -0.000413136 0.000335631 -0.000813712 17 16 0.004839437 0.002765668 0.002366076 18 8 0.001451237 -0.001747859 -0.002741791 19 8 -0.002539208 0.000934783 -0.001406305 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705426 RMS 0.002027786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275109 RMS 0.001013323 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 13 ITU= 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00300 0.00407 0.00429 0.00448 Eigenvalues --- 0.00662 0.01085 0.01477 0.02531 0.02838 Eigenvalues --- 0.03317 0.04619 0.04805 0.05694 0.06290 Eigenvalues --- 0.07518 0.07990 0.08100 0.10670 0.11655 Eigenvalues --- 0.12502 0.13350 0.15948 0.15994 0.16029 Eigenvalues --- 0.16370 0.16807 0.18687 0.20222 0.24920 Eigenvalues --- 0.25048 0.27365 0.27569 0.27859 0.28399 Eigenvalues --- 0.29791 0.29983 0.31147 0.31473 0.31581 Eigenvalues --- 0.31598 0.35858 0.36542 0.36860 0.37231 Eigenvalues --- 0.38657 0.40452 0.54129 0.62627 0.70300 Eigenvalues --- 0.84855 RFO step: Lambda=-1.09605563D-03 EMin= 2.30703134D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.03306671 RMS(Int)= 0.00234059 Iteration 2 RMS(Cart)= 0.00257989 RMS(Int)= 0.00070194 Iteration 3 RMS(Cart)= 0.00001229 RMS(Int)= 0.00070184 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80355 -0.00005 0.00000 0.00175 0.00179 2.80534 R2 2.53171 0.00728 0.00000 0.02678 0.02645 2.55817 R3 2.04853 0.00029 0.00000 0.00444 0.00444 2.05297 R4 2.08731 -0.00050 0.00000 0.00610 0.00610 2.09341 R5 2.84040 -0.00038 0.00000 0.00131 0.00122 2.84162 R6 3.64839 0.00319 0.00000 0.01280 0.01304 3.66144 R7 2.84490 0.00004 0.00000 -0.00083 -0.00117 2.84373 R8 2.08662 0.00005 0.00000 0.00372 0.00372 2.09034 R9 2.88304 0.00109 0.00000 0.00375 0.00393 2.88698 R10 2.75447 0.00205 0.00000 0.01434 0.01422 2.76869 R11 2.03965 0.00009 0.00000 0.00531 0.00531 2.04496 R12 2.80824 0.00075 0.00000 0.00556 0.00571 2.81395 R13 2.51573 0.00299 0.00000 0.01557 0.01557 2.53130 R14 2.52783 -0.00200 0.00000 -0.00827 -0.00827 2.51956 R15 2.04234 0.00016 0.00000 0.00039 0.00039 2.04273 R16 2.04286 0.00031 0.00000 0.00098 0.00098 2.04383 R17 2.04381 -0.00038 0.00000 0.01539 0.01539 2.05921 R18 2.03978 -0.00008 0.00000 -0.00751 -0.00751 2.03227 R19 3.06356 -0.00138 0.00000 -0.01811 -0.01798 3.04558 R20 2.69615 -0.00081 0.00000 0.01071 0.01071 2.70685 A1 2.03408 -0.00054 0.00000 0.00145 0.00160 2.03567 A2 2.06995 0.00003 0.00000 0.01219 0.01209 2.08204 A3 2.17881 0.00051 0.00000 -0.01386 -0.01395 2.16486 A4 1.99076 -0.00028 0.00000 -0.00424 -0.00454 1.98622 A5 1.95412 0.00008 0.00000 0.01562 0.01536 1.96948 A6 1.82470 0.00009 0.00000 -0.01012 -0.00971 1.81499 A7 1.98666 0.00041 0.00000 0.00237 0.00270 1.98935 A8 1.90847 0.00043 0.00000 0.00969 0.00955 1.91801 A9 1.77847 -0.00080 0.00000 -0.01589 -0.01590 1.76257 A10 2.00971 -0.00026 0.00000 0.00159 0.00148 2.01119 A11 1.90923 -0.00020 0.00000 -0.00830 -0.00831 1.90092 A12 1.85186 0.00049 0.00000 -0.00316 -0.00291 1.84895 A13 1.99925 0.00040 0.00000 0.00212 0.00229 2.00154 A14 1.83786 0.00025 0.00000 0.00701 0.00706 1.84492 A15 1.84018 -0.00069 0.00000 0.00113 0.00072 1.84090 A16 2.00279 -0.00077 0.00000 -0.00293 -0.00320 1.99959 A17 2.19757 0.00058 0.00000 -0.01054 -0.01048 2.18709 A18 2.08179 0.00019 0.00000 0.01260 0.01264 2.09443 A19 1.95153 0.00031 0.00000 0.00416 0.00377 1.95530 A20 2.13680 -0.00007 0.00000 -0.00059 -0.00040 2.13640 A21 2.19485 -0.00024 0.00000 -0.00358 -0.00339 2.19147 A22 1.96550 0.00078 0.00000 -0.00052 -0.00130 1.96420 A23 2.14067 -0.00038 0.00000 0.00290 0.00314 2.14382 A24 2.17692 -0.00041 0.00000 -0.00206 -0.00182 2.17511 A25 2.15480 0.00011 0.00000 -0.00164 -0.00517 2.14963 A26 2.15509 0.00011 0.00000 -0.00535 -0.00887 2.14622 A27 1.97274 -0.00017 0.00000 0.01183 0.00828 1.98102 A28 2.14835 0.00089 0.00000 -0.00590 -0.00590 2.14245 A29 1.96684 0.00054 0.00000 -0.01417 -0.01417 1.95267 A30 1.64375 0.00051 0.00000 0.00243 0.00179 1.64554 A31 1.76063 0.00046 0.00000 0.01124 0.00937 1.77000 A32 2.86612 -0.00113 0.00000 -0.02426 -0.02430 2.84182 A33 2.13434 0.00070 0.00000 0.00927 0.00967 2.14401 A34 4.11518 0.00144 0.00000 -0.02007 -0.02007 4.09512 A35 3.14409 0.00003 -0.00001 -0.11253 -0.11254 3.03155 D1 -3.13737 0.00014 0.00000 -0.00782 -0.00778 3.13804 D2 0.85803 -0.00026 0.00000 -0.02204 -0.02210 0.83593 D3 -1.05367 0.00058 0.00000 -0.00494 -0.00493 -1.05860 D4 -0.02254 0.00022 0.00000 -0.01693 -0.01692 -0.03946 D5 -2.31032 -0.00019 0.00000 -0.03115 -0.03124 -2.34156 D6 2.06116 0.00065 0.00000 -0.01405 -0.01407 2.04709 D7 0.02417 0.00023 0.00000 0.00565 0.00562 0.02979 D8 3.11624 0.00016 0.00000 -0.01480 -0.01463 3.10161 D9 -3.08879 0.00016 0.00000 0.01493 0.01478 -3.07402 D10 0.00328 0.00009 0.00000 -0.00553 -0.00547 -0.00219 D11 -0.79322 -0.00025 0.00000 0.04936 0.04938 -0.74385 D12 2.36208 -0.00007 0.00000 0.02460 0.02454 2.38662 D13 -3.08309 -0.00029 0.00000 0.03856 0.03869 -3.04440 D14 0.07221 -0.00012 0.00000 0.01379 0.01386 0.08607 D15 1.14773 -0.00052 0.00000 0.03559 0.03576 1.18349 D16 -1.98015 -0.00034 0.00000 0.01082 0.01093 -1.96922 D17 0.96126 0.00025 0.00000 0.00842 0.00815 0.96941 D18 -2.09732 0.00092 0.00000 0.04606 0.04748 -2.04984 D19 3.09960 0.00019 0.00000 0.00266 0.00214 3.10174 D20 0.04102 0.00087 0.00000 0.04029 0.04147 0.08248 D21 -1.07580 0.00044 0.00000 0.00131 0.00101 -1.07480 D22 2.14879 0.00111 0.00000 0.03894 0.04034 2.18913 D23 3.08581 -0.00009 0.00000 -0.00164 -0.00163 3.08418 D24 -0.00980 -0.00004 0.00000 0.01803 0.01812 0.00832 D25 -0.91661 0.00006 0.00000 -0.00492 -0.00477 -0.92138 D26 2.27096 0.00011 0.00000 0.01474 0.01498 2.28594 D27 1.06056 -0.00058 0.00000 -0.00908 -0.00923 1.05133 D28 -2.03505 -0.00053 0.00000 0.01059 0.01052 -2.02453 D29 0.91902 0.00069 0.00000 0.03739 0.03746 0.95648 D30 -2.22570 0.00034 0.00000 0.03424 0.03431 -2.19139 D31 -3.07780 0.00048 0.00000 0.03389 0.03395 -3.04385 D32 0.06066 0.00014 0.00000 0.03074 0.03080 0.09146 D33 -1.06574 0.00056 0.00000 0.04425 0.04422 -1.02152 D34 2.07273 0.00021 0.00000 0.04110 0.04107 2.11380 D35 -0.98869 -0.00029 0.00000 0.00828 0.00816 -0.98053 D36 -3.12702 -0.00037 0.00000 0.00442 0.00428 -3.12275 D37 1.03572 -0.00061 0.00000 -0.00202 -0.00222 1.03350 D38 -0.08024 -0.00026 0.00000 -0.05574 -0.05568 -0.13592 D39 3.04730 -0.00044 0.00000 -0.03032 -0.03027 3.01703 D40 3.06460 0.00010 0.00000 -0.05247 -0.05242 3.01219 D41 -0.09104 -0.00008 0.00000 -0.02705 -0.02701 -0.11805 D42 0.01249 -0.00052 0.00002 -0.02883 -0.02864 -0.01614 D43 3.11576 0.00113 -0.00001 0.13833 0.13814 -3.02929 D44 -3.13268 -0.00091 0.00003 -0.03242 -0.03221 3.11829 D45 -0.02942 0.00074 -0.00001 0.13474 0.13456 0.10515 D46 3.11647 0.00025 0.00001 0.15700 0.15704 -3.00968 D47 -0.00973 0.00044 0.00001 0.12917 0.12916 0.11943 D48 -3.13910 0.00003 -0.00001 -0.11253 -0.11254 3.03155 D49 0.01486 -0.00006 0.00000 -0.01127 -0.01120 0.00366 D50 2.85245 -0.00132 -0.00001 -0.12557 -0.12426 2.72819 Item Value Threshold Converged? Maximum Force 0.007275 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.129339 0.001800 NO RMS Displacement 0.032614 0.001200 NO Predicted change in Energy=-6.475521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054469 0.750995 -0.722595 2 6 0 1.341968 0.302460 -0.493266 3 6 0 0.723774 2.681337 0.485374 4 6 0 -0.396181 1.957067 -0.211531 5 1 0 -0.724207 0.126326 -1.306956 6 1 0 -1.360967 2.433880 -0.325026 7 1 0 0.472151 3.692213 0.857404 8 1 0 1.569553 -0.690835 -0.927728 9 6 0 1.340029 1.752290 1.529900 10 6 0 1.777548 0.458054 0.937550 11 6 0 1.462158 2.100541 2.817568 12 6 0 2.467396 -0.478568 1.589103 13 1 0 1.149340 3.060931 3.202645 14 1 0 1.986263 1.494474 3.544031 15 1 0 2.679172 -0.419379 2.656370 16 1 0 2.782620 -1.417212 1.169424 17 16 0 2.418567 1.662235 -1.357003 18 8 0 1.765716 2.878751 -0.525559 19 8 0 3.080126 0.897772 -2.371755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484524 0.000000 3 C 2.406464 2.645554 0.000000 4 C 1.353723 2.416250 1.504840 0.000000 5 H 1.086387 2.227598 3.440519 2.158511 0.000000 6 H 2.167279 3.446318 2.250362 1.082147 2.587364 7 H 3.380013 3.751175 1.106160 2.215255 4.339502 8 H 2.181376 1.107785 3.752831 3.374676 2.464326 9 C 2.832129 2.489019 1.527722 2.467578 3.866857 10 C 2.489615 1.503720 2.501578 2.879675 3.377370 11 C 4.080954 3.769504 2.514292 3.556606 5.068472 12 C 3.635323 2.492560 3.774048 4.168294 4.351940 13 H 4.710888 4.615845 2.776465 3.906884 5.697243 14 H 4.787635 4.258613 3.515381 4.471496 5.722809 15 H 4.501108 3.497053 4.260428 4.830130 5.252498 16 H 4.041031 2.792363 4.637335 4.837104 4.562105 17 S 2.710856 1.937549 2.702821 3.053169 3.498364 18 O 2.806999 2.611107 1.465129 2.371058 3.792907 19 O 3.544990 2.627605 4.110557 4.227693 4.025155 6 7 8 9 10 6 H 0.000000 7 H 2.518306 0.000000 8 H 4.326088 4.858199 0.000000 9 C 3.346744 2.229072 3.472964 0.000000 10 C 3.917686 3.488592 2.200561 1.489077 0.000000 11 C 4.237575 2.712153 4.672318 1.339508 2.516288 12 C 5.177123 4.681004 2.680600 2.500238 1.333293 13 H 4.374848 2.521360 5.595740 2.132364 3.507174 14 H 5.201541 3.786892 4.994582 2.130917 2.812734 15 H 5.775165 5.001241 3.761742 2.788976 2.130060 16 H 5.850949 5.616213 2.529269 3.500965 2.140223 17 S 3.993155 3.579517 2.538117 3.083110 2.669444 18 O 3.164534 2.060976 3.597522 2.382234 2.828534 19 O 5.125625 5.003789 2.625017 4.356725 3.583512 11 12 13 14 15 11 C 0.000000 12 C 3.028438 0.000000 13 H 1.080966 4.107170 0.000000 14 H 1.081551 2.818888 1.808527 0.000000 15 H 2.803053 1.089684 3.840750 2.220563 0.000000 16 H 4.102997 1.075430 5.182215 3.840685 1.793706 17 S 4.305099 3.642110 4.935350 4.922922 4.528598 18 O 3.445905 4.029360 3.783202 4.304234 4.672980 19 O 5.567184 4.237705 6.283400 6.045586 5.213223 16 17 18 19 16 H 0.000000 17 S 3.999795 0.000000 18 O 4.728886 1.611652 0.000000 19 O 4.241180 1.432405 3.010048 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 0.326863 -0.681559 1.727286 2 6 0 0.493662 0.571376 0.948735 3 6 0 -0.782626 -1.388518 -0.287737 4 6 0 -0.341766 -1.689430 1.119259 5 1 0 0.766259 -0.754098 2.718198 6 1 0 -0.512659 -2.670988 1.541612 7 1 0 -1.279887 -2.224175 -0.814993 8 1 0 1.043724 1.365124 1.491490 9 6 0 -1.564798 -0.076220 -0.291658 10 6 0 -0.786933 1.039462 0.314583 11 6 0 -2.801212 0.021052 -0.797724 12 6 0 -1.170879 2.316271 0.318259 13 1 0 -3.322883 -0.811536 -1.248438 14 1 0 -3.323895 0.962635 -0.897603 15 1 0 -2.150649 2.638286 -0.033549 16 1 0 -0.616832 3.126318 0.758038 17 16 0 1.499930 0.021896 -0.613185 18 8 0 0.442503 -1.115678 -1.043528 19 8 0 2.703007 0.783614 -0.457699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5371231 1.0009652 0.8562239 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 349.8023313006 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002995 -0.000763 -0.000506 Ang= -0.36 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) = -0.884872295512E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9997 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 -0.000561504 0.007089024 0.003719581 2 6 -0.001002983 -0.001956604 -0.001359678 3 6 -0.003540272 -0.001948055 -0.000224585 4 6 0.002330674 -0.006225097 -0.004571967 5 1 0.001654883 -0.000052807 0.001226315 6 1 0.001852246 -0.000778968 0.001338840 7 1 0.001268879 -0.001137165 -0.001070308 8 1 0.000294427 0.002500169 0.001023386 9 6 0.000938287 0.001343772 0.006023994 10 6 -0.005338945 0.003652637 -0.002954408 11 6 0.007153358 0.001647406 -0.010276416 12 6 -0.004243191 -0.003859075 0.010167368 13 1 -0.001744585 -0.001378675 0.000678959 14 1 -0.004154476 -0.001428855 0.001263594 15 1 0.003448000 0.001976788 -0.004547625 16 1 0.001142670 -0.000428510 -0.002727104 17 16 0.009098537 -0.002651655 -0.000779941 18 8 -0.002290616 0.000094630 0.001068071 19 8 -0.006305390 0.003541040 0.002001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.010276416 RMS 0.003709174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008198588 RMS 0.001819264 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 DE= 8.81D-04 DEPred=-6.48D-04 R=-1.36D+00 Trust test=-1.36D+00 RLast= 3.97D-01 DXMaxT set to 1.53D-01 ITU= -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72470. Iteration 1 RMS(Cart)= 0.02320441 RMS(Int)= 0.00110910 Iteration 2 RMS(Cart)= 0.00139823 RMS(Int)= 0.00013970 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00013967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80534 -0.00309 -0.00130 0.00000 -0.00131 2.80403 R2 2.55817 -0.00773 -0.01917 0.00000 -0.01911 2.53906 R3 2.05297 -0.00165 -0.00322 0.00000 -0.00322 2.04975 R4 2.09341 -0.00258 -0.00442 0.00000 -0.00442 2.08899 R5 2.84162 -0.00198 -0.00089 0.00000 -0.00087 2.84075 R6 3.66144 0.00047 -0.00945 0.00000 -0.00950 3.65194 R7 2.84373 -0.00149 0.00085 0.00000 0.00091 2.84465 R8 2.09034 -0.00169 -0.00270 0.00000 -0.00270 2.08764 R9 2.88698 -0.00215 -0.00285 0.00000 -0.00289 2.88409 R10 2.76869 -0.00182 -0.01030 0.00000 -0.01028 2.75841 R11 2.04496 -0.00214 -0.00385 0.00000 -0.00385 2.04111 R12 2.81395 -0.00273 -0.00414 0.00000 -0.00417 2.80978 R13 2.53130 -0.00820 -0.01128 0.00000 -0.01128 2.52002 R14 2.51956 0.00322 0.00600 0.00000 0.00600 2.52555 R15 2.04273 -0.00048 -0.00028 0.00000 -0.00028 2.04245 R16 2.04383 -0.00036 -0.00071 0.00000 -0.00071 2.04313 R17 2.05921 -0.00368 -0.01116 0.00000 -0.01116 2.04805 R18 2.03227 0.00177 0.00545 0.00000 0.00545 2.03771 R19 3.04558 -0.00072 0.01303 0.00000 0.01300 3.05858 R20 2.70685 -0.00622 -0.00776 0.00000 -0.00776 2.69909 A1 2.03567 0.00109 -0.00116 0.00000 -0.00119 2.03449 A2 2.08204 -0.00166 -0.00876 0.00000 -0.00875 2.07330 A3 2.16486 0.00058 0.01011 0.00000 0.01013 2.17499 A4 1.98622 0.00070 0.00329 0.00000 0.00335 1.98957 A5 1.96948 -0.00102 -0.01113 0.00000 -0.01108 1.95840 A6 1.81499 0.00024 0.00704 0.00000 0.00696 1.82194 A7 1.98935 0.00012 -0.00195 0.00000 -0.00202 1.98733 A8 1.91801 -0.00036 -0.00692 0.00000 -0.00689 1.91112 A9 1.76257 0.00029 0.01152 0.00000 0.01153 1.77410 A10 2.01119 0.00094 -0.00107 0.00000 -0.00105 2.01014 A11 1.90092 -0.00063 0.00603 0.00000 0.00603 1.90695 A12 1.84895 0.00027 0.00211 0.00000 0.00206 1.85101 A13 2.00154 -0.00011 -0.00166 0.00000 -0.00170 1.99985 A14 1.84492 -0.00112 -0.00511 0.00000 -0.00512 1.83980 A15 1.84090 0.00067 -0.00052 0.00000 -0.00044 1.84046 A16 1.99959 0.00071 0.00232 0.00000 0.00237 2.00196 A17 2.18709 0.00034 0.00760 0.00000 0.00759 2.19468 A18 2.09443 -0.00102 -0.00916 0.00000 -0.00916 2.08526 A19 1.95530 -0.00048 -0.00273 0.00000 -0.00265 1.95264 A20 2.13640 0.00005 0.00029 0.00000 0.00025 2.13665 A21 2.19147 0.00044 0.00245 0.00000 0.00242 2.19388 A22 1.96420 0.00023 0.00094 0.00000 0.00110 1.96530 A23 2.14382 -0.00045 -0.00228 0.00000 -0.00233 2.14149 A24 2.17511 0.00023 0.00132 0.00000 0.00127 2.17638 A25 2.14963 0.00030 0.00374 0.00000 0.00445 2.15408 A26 2.14622 0.00095 0.00643 0.00000 0.00714 2.15335 A27 1.98102 -0.00067 -0.00600 0.00000 -0.00529 1.97573 A28 2.14245 0.00149 0.00427 0.00000 0.00427 2.14673 A29 1.95267 0.00124 0.01027 0.00000 0.01027 1.96294 A30 1.64554 -0.00089 -0.00129 0.00000 -0.00117 1.64437 A31 1.77000 0.00123 -0.00679 0.00000 -0.00645 1.76356 A32 2.84182 -0.00080 0.01761 0.00000 0.01766 2.85948 A33 2.14401 -0.00038 -0.00701 0.00000 -0.00708 2.13693 A34 4.09512 0.00273 0.01454 0.00000 0.01454 4.10966 A35 3.03155 0.00132 0.08156 0.00000 0.08156 3.11311 D1 3.13804 0.00016 0.00564 0.00000 0.00563 -3.13952 D2 0.83593 0.00030 0.01601 0.00000 0.01602 0.85196 D3 -1.05860 0.00025 0.00357 0.00000 0.00356 -1.05503 D4 -0.03946 0.00028 0.01226 0.00000 0.01226 -0.02720 D5 -2.34156 0.00043 0.02264 0.00000 0.02266 -2.31891 D6 2.04709 0.00038 0.01020 0.00000 0.01020 2.05729 D7 0.02979 -0.00005 -0.00407 0.00000 -0.00406 0.02573 D8 3.10161 0.00029 0.01060 0.00000 0.01057 3.11218 D9 -3.07402 -0.00013 -0.01071 0.00000 -0.01068 -3.08470 D10 -0.00219 0.00021 0.00396 0.00000 0.00395 0.00176 D11 -0.74385 -0.00037 -0.03578 0.00000 -0.03579 -0.77963 D12 2.38662 0.00048 -0.01779 0.00000 -0.01778 2.36885 D13 -3.04440 -0.00050 -0.02804 0.00000 -0.02807 -3.07247 D14 0.08607 0.00035 -0.01004 0.00000 -0.01006 0.07601 D15 1.18349 -0.00031 -0.02592 0.00000 -0.02595 1.15754 D16 -1.96922 0.00054 -0.00792 0.00000 -0.00794 -1.97716 D17 0.96941 -0.00100 -0.00590 0.00000 -0.00584 0.96357 D18 -2.04984 0.00021 -0.03441 0.00000 -0.03470 -2.08454 D19 3.10174 -0.00021 -0.00155 0.00000 -0.00144 3.10030 D20 0.08248 0.00100 -0.03005 0.00000 -0.03029 0.05219 D21 -1.07480 -0.00008 -0.00073 0.00000 -0.00066 -1.07546 D22 2.18913 0.00113 -0.02923 0.00000 -0.02952 2.15961 D23 3.08418 -0.00023 0.00118 0.00000 0.00118 3.08536 D24 0.00832 -0.00061 -0.01313 0.00000 -0.01315 -0.00483 D25 -0.92138 -0.00017 0.00346 0.00000 0.00343 -0.91795 D26 2.28594 -0.00054 -0.01086 0.00000 -0.01090 2.27504 D27 1.05133 0.00045 0.00669 0.00000 0.00672 1.05805 D28 -2.02453 0.00007 -0.00763 0.00000 -0.00761 -2.03214 D29 0.95648 -0.00112 -0.02715 0.00000 -0.02716 0.92932 D30 -2.19139 -0.00025 -0.02487 0.00000 -0.02488 -2.21627 D31 -3.04385 -0.00048 -0.02460 0.00000 -0.02461 -3.06847 D32 0.09146 0.00039 -0.02232 0.00000 -0.02233 0.06913 D33 -1.02152 -0.00147 -0.03205 0.00000 -0.03204 -1.05356 D34 2.11380 -0.00060 -0.02976 0.00000 -0.02975 2.08404 D35 -0.98053 0.00064 -0.00591 0.00000 -0.00589 -0.98641 D36 -3.12275 -0.00001 -0.00310 0.00000 -0.00307 -3.12581 D37 1.03350 0.00034 0.00161 0.00000 0.00165 1.03515 D38 -0.13592 0.00082 0.04035 0.00000 0.04034 -0.09558 D39 3.01703 -0.00004 0.02194 0.00000 0.02193 3.03896 D40 3.01219 -0.00008 0.03799 0.00000 0.03798 3.05016 D41 -0.11805 -0.00094 0.01957 0.00000 0.01957 -0.09848 D42 -0.01614 0.00144 0.02075 0.00000 0.02075 0.00461 D43 -3.02929 -0.00437 -0.10011 0.00000 -0.10011 -3.12940 D44 3.11829 0.00243 0.02334 0.00000 0.02334 -3.14155 D45 0.10515 -0.00339 -0.09752 0.00000 -0.09752 0.00763 D46 -3.00968 -0.00328 -0.11381 0.00000 -0.11382 -3.12349 D47 0.11943 -0.00232 -0.09360 0.00000 -0.09359 0.02584 D48 3.03155 0.00132 0.08156 0.00000 0.08156 3.11311 D49 0.00366 0.00036 0.00812 0.00000 0.00810 0.01176 D50 2.72819 -0.00275 0.09005 0.00000 0.08980 2.81799 Item Value Threshold Converged? Maximum Force 0.008199 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.093555 0.001800 NO RMS Displacement 0.023569 0.001200 NO Predicted change in Energy=-1.417112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055205 0.751471 -0.722224 2 6 0 1.344221 0.311898 -0.498314 3 6 0 0.717606 2.677248 0.484432 4 6 0 -0.398365 1.946711 -0.213365 5 1 0 -0.717018 0.114245 -1.298839 6 1 0 -1.364486 2.419868 -0.310182 7 1 0 0.459021 3.684577 0.857066 8 1 0 1.580848 -0.675196 -0.936108 9 6 0 1.347396 1.757118 1.526542 10 6 0 1.762030 0.455932 0.938516 11 6 0 1.494736 2.116818 2.802170 12 6 0 2.439244 -0.492953 1.592074 13 1 0 1.179071 3.074655 3.190843 14 1 0 1.948353 1.481984 3.550609 15 1 0 2.728679 -0.401144 2.632450 16 1 0 2.733787 -1.437915 1.164234 17 16 0 2.417593 1.671556 -1.354965 18 8 0 1.752569 2.890032 -0.522675 19 8 0 3.110475 0.896426 -2.334315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483831 0.000000 3 C 2.400390 2.636914 0.000000 4 C 1.343613 2.406328 1.505322 0.000000 5 H 1.084684 2.220048 3.436158 2.153538 0.000000 6 H 2.160450 3.437444 2.243382 1.080112 2.590860 7 H 3.370712 3.741069 1.104733 2.213846 4.333390 8 H 2.181237 1.105446 3.741924 3.363634 2.456619 9 C 2.834707 2.487713 1.526194 2.472024 3.865698 10 C 2.479464 1.503261 2.496248 2.866453 3.356812 11 C 4.085076 3.764783 2.507972 3.564579 5.071532 12 C 3.623098 2.493308 3.773736 4.154948 4.322969 13 H 4.715158 4.611939 2.774085 3.917805 5.702318 14 H 4.775457 4.257682 3.513522 4.459882 5.700181 15 H 4.509142 3.496689 4.258508 4.836268 5.252950 16 H 4.016292 2.785104 4.632675 4.812883 4.514862 17 S 2.713236 1.932523 2.699028 3.050996 3.500593 18 O 2.807367 2.610386 1.459688 2.368975 3.795560 19 O 3.555472 2.613852 4.103959 4.232432 4.041499 6 7 8 9 10 6 H 0.000000 7 H 2.507416 0.000000 8 H 4.318124 4.845781 0.000000 9 C 3.341721 2.225423 3.469193 0.000000 10 C 3.897613 3.482616 2.196929 1.486869 0.000000 11 C 4.237184 2.704442 4.666635 1.333537 2.510616 12 C 5.154751 4.681162 2.676147 2.501849 1.336466 13 H 4.376712 2.517338 5.590576 2.129351 3.502931 14 H 5.173029 3.784798 4.991905 2.129247 2.812566 15 H 5.776780 4.999645 3.758620 2.790891 2.130352 16 H 5.818266 5.613273 2.514447 3.501654 2.140541 17 S 3.994454 3.575100 2.526426 3.075017 2.677230 18 O 3.159468 2.051403 3.593225 2.376331 2.839016 19 O 5.142302 4.998891 2.600910 4.330757 3.567039 11 12 13 14 15 11 C 0.000000 12 C 3.027760 0.000000 13 H 1.080816 4.107545 0.000000 14 H 1.081176 2.824396 1.804945 0.000000 15 H 2.809191 1.083781 3.846332 2.235643 0.000000 16 H 4.105388 1.078311 5.185323 3.851948 1.797381 17 S 4.281554 3.656585 4.915994 4.931611 4.504702 18 O 3.423293 4.048244 3.762074 4.314229 4.662557 19 O 5.521182 4.218703 6.245188 6.027084 5.147641 16 17 18 19 16 H 0.000000 17 S 4.014368 0.000000 18 O 4.747586 1.618533 0.000000 19 O 4.222663 1.428299 3.016689 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 0.322091 -0.674240 1.733804 2 6 0 0.499241 0.568620 0.942812 3 6 0 -0.783089 -1.388039 -0.273916 4 6 0 -0.344536 -1.676548 1.136909 5 1 0 0.754027 -0.727165 2.727367 6 1 0 -0.534975 -2.650140 1.564099 7 1 0 -1.282854 -2.226431 -0.791380 8 1 0 1.054637 1.363719 1.473248 9 6 0 -1.557132 -0.072986 -0.301529 10 6 0 -0.788022 1.035841 0.322771 11 6 0 -2.774638 0.028918 -0.835960 12 6 0 -1.173385 2.315468 0.336650 13 1 0 -3.300917 -0.803560 -1.281126 14 1 0 -3.332129 0.954512 -0.873653 15 1 0 -2.107915 2.655167 -0.094441 16 1 0 -0.615758 3.116511 0.795057 17 16 0 1.501027 0.009477 -0.612318 18 8 0 0.438164 -1.136451 -1.032818 19 8 0 2.680120 0.804396 -0.478597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5283486 1.0058978 0.8617420 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 350.1116985714 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 Lowest energy guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000857 -0.000226 -0.000187 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002137 0.000536 0.000319 Ang= 0.26 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) = -0.987993357165E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9997 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 0.001302799 -0.002528406 -0.001386599 2 6 -0.001401301 -0.003486246 0.000743217 3 6 -0.002115984 0.000631536 0.000047694 4 6 -0.001099034 0.003006149 0.000815620 5 1 0.000411619 -0.000316590 0.000352343 6 1 0.000419637 -0.000210100 0.000694229 7 1 0.000473322 -0.000206855 -0.000398791 8 1 0.000201327 0.001045521 0.000467803 9 6 0.000510918 -0.000354514 0.000171671 10 6 -0.000909763 -0.000067134 -0.001295768 11 6 0.000260109 0.000043382 -0.000665045 12 6 -0.001101645 0.000566347 0.003518037 13 1 0.000058484 -0.000090388 0.000143035 14 1 -0.000395727 -0.000077479 0.000329081 15 1 0.000612922 0.000218151 -0.001520400 16 1 -0.000057518 0.000171618 -0.001393745 17 16 0.006094231 0.001303020 0.001503913 18 8 0.000385942 -0.001297601 -0.001664590 19 8 -0.003650337 0.001649588 -0.000461703 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094231 RMS 0.001496610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980544 RMS 0.000662305 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 15 ITU= 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00366 0.00413 0.00447 0.00630 Eigenvalues --- 0.00850 0.01248 0.01477 0.02011 0.02829 Eigenvalues --- 0.04423 0.04598 0.04818 0.05785 0.06423 Eigenvalues --- 0.07554 0.07995 0.08611 0.10655 0.11635 Eigenvalues --- 0.12512 0.13495 0.15960 0.15996 0.16042 Eigenvalues --- 0.16410 0.16901 0.18677 0.20236 0.24948 Eigenvalues --- 0.25182 0.27383 0.27708 0.27974 0.28408 Eigenvalues --- 0.29865 0.29958 0.31469 0.31578 0.31591 Eigenvalues --- 0.31785 0.35891 0.36839 0.37077 0.37233 Eigenvalues --- 0.39537 0.41350 0.53739 0.63514 0.70853 Eigenvalues --- 0.85914 RFO step: Lambda=-6.94887740D-04 EMin= 2.79234691D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.03477151 RMS(Int)= 0.00101602 Iteration 2 RMS(Cart)= 0.00092757 RMS(Int)= 0.00028537 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00028535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80403 -0.00089 0.00000 -0.00297 -0.00294 2.80109 R2 2.53906 0.00298 0.00000 0.02214 0.02191 2.56097 R3 2.04975 -0.00025 0.00000 0.00164 0.00164 2.05140 R4 2.08899 -0.00108 0.00000 0.00060 0.00060 2.08959 R5 2.84075 -0.00085 0.00000 -0.00278 -0.00282 2.83793 R6 3.65194 0.00242 0.00000 0.01927 0.01956 3.67150 R7 2.84465 -0.00039 0.00000 -0.00201 -0.00223 2.84241 R8 2.08764 -0.00043 0.00000 0.00122 0.00122 2.08886 R9 2.88409 0.00017 0.00000 0.00168 0.00172 2.88581 R10 2.75841 0.00095 0.00000 0.01196 0.01179 2.77020 R11 2.04111 -0.00053 0.00000 0.00120 0.00120 2.04232 R12 2.80978 -0.00022 0.00000 0.00152 0.00155 2.81132 R13 2.52002 -0.00023 0.00000 0.01035 0.01035 2.53037 R14 2.52555 -0.00066 0.00000 -0.00803 -0.00803 2.51753 R15 2.04245 -0.00005 0.00000 0.00025 0.00025 2.04270 R16 2.04313 0.00011 0.00000 0.00104 0.00104 2.04416 R17 2.04805 -0.00128 0.00000 0.00612 0.00611 2.05416 R18 2.03771 0.00039 0.00000 -0.00344 -0.00344 2.03427 R19 3.05858 -0.00122 0.00000 -0.01460 -0.01446 3.04413 R20 2.69909 -0.00235 0.00000 0.00549 0.00549 2.70458 A1 2.03449 -0.00008 0.00000 0.00147 0.00148 2.03597 A2 2.07330 -0.00044 0.00000 0.00501 0.00486 2.07816 A3 2.17499 0.00052 0.00000 -0.00580 -0.00594 2.16905 A4 1.98957 0.00000 0.00000 -0.00057 -0.00075 1.98882 A5 1.95840 -0.00023 0.00000 0.01142 0.01130 1.96970 A6 1.82194 0.00013 0.00000 -0.00859 -0.00834 1.81360 A7 1.98733 0.00032 0.00000 0.00256 0.00263 1.98997 A8 1.91112 0.00021 0.00000 0.00535 0.00519 1.91631 A9 1.77410 -0.00048 0.00000 -0.01285 -0.01273 1.76138 A10 2.01014 0.00008 0.00000 0.00254 0.00247 2.01261 A11 1.90695 -0.00032 0.00000 -0.00422 -0.00414 1.90280 A12 1.85101 0.00043 0.00000 -0.00102 -0.00094 1.85007 A13 1.99985 0.00025 0.00000 0.00108 0.00111 2.00095 A14 1.83980 -0.00013 0.00000 0.00413 0.00419 1.84399 A15 1.84046 -0.00031 0.00000 -0.00276 -0.00297 1.83749 A16 2.00196 -0.00035 0.00000 -0.00239 -0.00256 1.99940 A17 2.19468 0.00051 0.00000 -0.00354 -0.00350 2.19117 A18 2.08526 -0.00015 0.00000 0.00664 0.00668 2.09194 A19 1.95264 0.00007 0.00000 0.00268 0.00258 1.95522 A20 2.13665 -0.00004 0.00000 0.00021 0.00022 2.13687 A21 2.19388 -0.00003 0.00000 -0.00284 -0.00283 2.19105 A22 1.96530 0.00062 0.00000 0.00242 0.00215 1.96744 A23 2.14149 -0.00043 0.00000 0.00041 0.00040 2.14189 A24 2.17638 -0.00020 0.00000 -0.00299 -0.00299 2.17339 A25 2.15408 0.00008 0.00000 -0.00123 -0.00127 2.15281 A26 2.15335 0.00020 0.00000 -0.00316 -0.00320 2.15016 A27 1.97573 -0.00027 0.00000 0.00449 0.00445 1.98018 A28 2.14673 0.00104 0.00000 0.00585 0.00585 2.15258 A29 1.96294 0.00079 0.00000 0.00100 0.00100 1.96394 A30 1.64437 0.00009 0.00000 0.00050 -0.00009 1.64427 A31 1.76356 0.00062 0.00000 -0.00045 -0.00248 1.76108 A32 2.85948 -0.00092 0.00000 -0.01407 -0.01485 2.84463 A33 2.13693 0.00042 0.00000 0.00778 0.00825 2.14518 A34 4.10966 0.00184 0.00000 0.00685 0.00686 4.11652 A35 3.11311 0.00038 0.00001 0.03455 0.03456 3.14767 D1 -3.13952 0.00014 0.00000 -0.01095 -0.01090 3.13276 D2 0.85196 -0.00010 0.00000 -0.02496 -0.02491 0.82705 D3 -1.05503 0.00048 0.00000 -0.01034 -0.01042 -1.06545 D4 -0.02720 0.00023 0.00000 0.01320 0.01328 -0.01392 D5 -2.31891 -0.00001 0.00000 -0.00082 -0.00073 -2.31964 D6 2.05729 0.00057 0.00000 0.01380 0.01376 2.07105 D7 0.02573 0.00015 0.00000 0.01626 0.01621 0.04194 D8 3.11218 0.00020 0.00000 0.03172 0.03161 -3.13940 D9 -3.08470 0.00008 0.00000 -0.00966 -0.00958 -3.09427 D10 0.00176 0.00012 0.00000 0.00580 0.00582 0.00758 D11 -0.77963 -0.00027 -0.00001 0.02854 0.02858 -0.75105 D12 2.36885 0.00008 0.00000 0.05308 0.05310 2.42195 D13 -3.07247 -0.00035 0.00000 0.01614 0.01626 -3.05621 D14 0.07601 0.00001 0.00000 0.04068 0.04078 0.11679 D15 1.15754 -0.00045 0.00000 0.01639 0.01661 1.17415 D16 -1.97716 -0.00010 0.00000 0.04093 0.04113 -1.93603 D17 0.96357 -0.00010 0.00000 0.00304 0.00295 0.96652 D18 -2.08454 0.00068 -0.00001 0.04573 0.04654 -2.03800 D19 3.10030 0.00008 0.00000 0.00019 -0.00008 3.10022 D20 0.05219 0.00087 -0.00001 0.04288 0.04351 0.09570 D21 -1.07546 0.00029 0.00000 -0.00132 -0.00154 -1.07700 D22 2.15961 0.00108 0.00000 0.04138 0.04206 2.20167 D23 3.08536 -0.00013 0.00000 -0.00740 -0.00739 3.07797 D24 -0.00483 -0.00020 0.00000 -0.02149 -0.02151 -0.02634 D25 -0.91795 -0.00001 0.00000 -0.00757 -0.00752 -0.92547 D26 2.27504 -0.00008 0.00000 -0.02166 -0.02163 2.25341 D27 1.05805 -0.00030 0.00000 -0.01323 -0.01332 1.04473 D28 -2.03214 -0.00037 0.00000 -0.02732 -0.02744 -2.05958 D29 0.92932 0.00018 0.00000 0.01604 0.01605 0.94537 D30 -2.21627 0.00017 0.00000 0.02901 0.02908 -2.18719 D31 -3.06847 0.00021 0.00000 0.01668 0.01669 -3.05177 D32 0.06913 0.00020 0.00000 0.02966 0.02972 0.09885 D33 -1.05356 -0.00001 -0.00001 0.02052 0.02048 -1.03308 D34 2.08404 -0.00002 -0.00001 0.03349 0.03351 2.11755 D35 -0.98641 -0.00002 0.00000 0.00142 0.00137 -0.98504 D36 -3.12581 -0.00026 0.00000 -0.00315 -0.00320 -3.12901 D37 1.03515 -0.00033 0.00000 -0.00507 -0.00507 1.03008 D38 -0.09558 0.00004 0.00001 -0.02586 -0.02578 -0.12136 D39 3.03896 -0.00033 0.00000 -0.05095 -0.05080 2.98816 D40 3.05016 0.00005 0.00001 -0.03935 -0.03930 3.01087 D41 -0.09848 -0.00032 0.00000 -0.06445 -0.06432 -0.16280 D42 0.00461 0.00002 0.00000 -0.05318 -0.05318 -0.04857 D43 -3.12940 -0.00038 -0.00002 -0.07068 -0.07071 3.08308 D44 -3.14155 0.00001 0.00000 -0.03834 -0.03833 3.10331 D45 0.00763 -0.00039 -0.00002 -0.05584 -0.05585 -0.04822 D46 -3.12349 -0.00072 -0.00002 -0.03791 -0.03788 3.12181 D47 0.02584 -0.00033 -0.00002 -0.01038 -0.01045 0.01539 D48 3.11311 0.00038 0.00001 0.03455 0.03456 -3.13552 D49 0.01176 0.00005 0.00000 -0.00120 -0.00116 0.01060 D50 2.81799 -0.00172 0.00002 -0.14304 -0.14219 2.67580 Item Value Threshold Converged? Maximum Force 0.002981 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.198744 0.001800 NO RMS Displacement 0.034815 0.001200 NO Predicted change in Energy=-3.702012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055411 0.758508 -0.729834 2 6 0 1.332548 0.297111 -0.489392 3 6 0 0.730799 2.684050 0.481588 4 6 0 -0.392246 1.966238 -0.215515 5 1 0 -0.729919 0.126992 -1.299617 6 1 0 -1.360575 2.438237 -0.302540 7 1 0 0.487171 3.697062 0.850789 8 1 0 1.556364 -0.696297 -0.920384 9 6 0 1.341882 1.754748 1.528022 10 6 0 1.759171 0.452532 0.942091 11 6 0 1.461012 2.102752 2.815521 12 6 0 2.468001 -0.473042 1.586823 13 1 0 1.176904 3.073243 3.197471 14 1 0 1.843182 1.435586 3.576418 15 1 0 2.797219 -0.363127 2.616939 16 1 0 2.783378 -1.405150 1.150314 17 16 0 2.430136 1.649992 -1.349498 18 8 0 1.777971 2.871875 -0.526925 19 8 0 3.072967 0.872022 -2.364322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482272 0.000000 3 C 2.406944 2.646202 0.000000 4 C 1.355209 2.415763 1.504140 0.000000 5 H 1.085553 2.222426 3.441647 2.161510 0.000000 6 H 2.169682 3.445613 2.247025 1.080748 2.594946 7 H 3.380512 3.751055 1.105376 2.214979 4.341768 8 H 2.179584 1.105761 3.751510 3.373872 2.459413 9 C 2.835990 2.488926 1.527105 2.468168 3.864905 10 C 2.486295 1.501768 2.499857 2.874013 3.365530 11 C 4.083635 3.768195 2.513635 3.555332 5.063415 12 C 3.640223 2.488585 3.769170 4.168875 4.349513 13 H 4.722322 4.617802 2.779658 3.916142 5.704399 14 H 4.754671 4.252962 3.517674 4.433676 5.666479 15 H 4.538332 3.497209 4.256184 4.860188 5.293423 16 H 4.034241 2.773308 4.624050 4.828699 4.548942 17 S 2.712318 1.942876 2.703683 3.058066 3.508271 18 O 2.805135 2.613277 1.465929 2.372130 3.797492 19 O 3.531457 2.622011 4.107116 4.221657 4.018782 6 7 8 9 10 6 H 0.000000 7 H 2.515745 0.000000 8 H 4.326149 4.856113 0.000000 9 C 3.334874 2.227501 3.471069 0.000000 10 C 3.901915 3.486158 2.197669 1.487687 0.000000 11 C 4.218555 2.711156 4.669128 1.339012 2.514333 12 C 5.167516 4.674954 2.677127 2.496928 1.332218 13 H 4.369451 2.524243 5.595547 2.133707 3.506266 14 H 5.129881 3.792373 4.984819 2.132860 2.813029 15 H 5.801572 4.994071 3.763426 2.790903 2.132594 16 H 5.835645 5.603111 2.509149 3.493642 2.131511 17 S 4.010852 3.578669 2.540214 3.078213 2.671233 18 O 3.176297 2.060387 3.596633 2.379276 2.830474 19 O 5.134226 5.000413 2.616231 4.350426 3.582513 11 12 13 14 15 11 C 0.000000 12 C 3.026291 0.000000 13 H 1.080951 4.103322 0.000000 14 H 1.081725 2.826968 1.808161 0.000000 15 H 2.811662 1.087017 3.843315 2.250812 0.000000 16 H 4.102066 1.076489 5.179538 3.852237 1.799165 17 S 4.300183 3.623629 4.926577 4.965394 4.463185 18 O 3.444409 4.016533 3.777956 4.347942 4.624714 19 O 5.562721 4.217431 6.274868 6.092813 5.139512 16 17 18 19 16 H 0.000000 17 S 3.963298 0.000000 18 O 4.702862 1.610883 0.000000 19 O 4.197861 1.431201 3.008730 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 0.330540 -0.702909 1.719636 2 6 0 0.496873 0.557915 0.958199 3 6 0 -0.792663 -1.381443 -0.298132 4 6 0 -0.352467 -1.698868 1.104689 5 1 0 0.757072 -0.778109 2.715046 6 1 0 -0.558733 -2.672487 1.526040 7 1 0 -1.295632 -2.207160 -0.833922 8 1 0 1.052540 1.342349 1.504647 9 6 0 -1.563892 -0.063410 -0.291584 10 6 0 -0.783257 1.036677 0.335817 11 6 0 -2.801124 0.047183 -0.791563 12 6 0 -1.142939 2.319374 0.324686 13 1 0 -3.323285 -0.768708 -1.271277 14 1 0 -3.378713 0.960676 -0.746296 15 1 0 -2.058229 2.679090 -0.138405 16 1 0 -0.563390 3.113165 0.763830 17 16 0 1.495560 0.022261 -0.619921 18 8 0 0.433133 -1.108049 -1.054192 19 8 0 2.703489 0.769036 -0.442234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5385107 1.0031860 0.8580858 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 349.9504243063 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005950 -0.001231 0.003419 Ang= -0.80 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) = -0.101216638887E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9997 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 -0.002608824 0.007919759 0.005823097 2 6 -0.001784627 -0.001167857 -0.001388771 3 6 -0.000225405 -0.000888566 -0.001282542 4 6 0.002703636 -0.008682916 -0.003651639 5 1 0.001210932 0.000556216 0.000225771 6 1 0.001589270 -0.000289387 0.000010347 7 1 0.001043710 -0.000726918 -0.001042814 8 1 0.000426196 0.001687549 0.000447139 9 6 -0.000001475 0.001572548 0.006332539 10 6 -0.004419902 0.005012914 -0.002924749 11 6 -0.001352416 -0.002136942 -0.007210124 12 6 0.004145658 -0.001905948 0.006702692 13 1 -0.000444405 -0.000723641 0.000092008 14 1 0.000862947 0.000892505 -0.000336783 15 1 -0.000993340 -0.000285721 -0.002698097 16 1 -0.000196164 -0.001594340 -0.001024829 17 16 0.007560211 -0.003493746 0.001140953 18 8 -0.002049429 0.000732271 0.000148724 19 8 -0.005466574 0.003522221 0.000637076 ------------------------------------------------------------------- Cartesian Forces: Max 0.008682916 RMS 0.003165630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009651606 RMS 0.001646808 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 15 16 DE= -2.42D-04 DEPred=-3.70D-04 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.5753D-01 7.9251D-01 Trust test= 6.53D-01 RLast= 2.64D-01 DXMaxT set to 2.58D-01 ITU= 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00392 0.00412 0.00446 0.00543 Eigenvalues --- 0.00810 0.01379 0.01652 0.02044 0.02824 Eigenvalues --- 0.04461 0.04540 0.04824 0.05968 0.06319 Eigenvalues --- 0.07612 0.07973 0.08750 0.10575 0.11795 Eigenvalues --- 0.12598 0.13766 0.15990 0.16002 0.16059 Eigenvalues --- 0.16499 0.17114 0.18644 0.20261 0.24952 Eigenvalues --- 0.25241 0.27333 0.27695 0.28084 0.28391 Eigenvalues --- 0.29737 0.29920 0.31467 0.31579 0.31597 Eigenvalues --- 0.31838 0.35672 0.36837 0.37229 0.37296 Eigenvalues --- 0.39106 0.52299 0.57374 0.66419 0.72283 Eigenvalues --- 0.93685 RFO step: Lambda=-1.09151969D-03 EMin= 1.89683525D-03 Quartic linear search produced a step of -0.23173. Iteration 1 RMS(Cart)= 0.05132252 RMS(Int)= 0.00961266 Iteration 2 RMS(Cart)= 0.00602717 RMS(Int)= 0.00121659 Iteration 3 RMS(Cart)= 0.00018602 RMS(Int)= 0.00120593 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00120593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80109 -0.00152 0.00068 -0.01149 -0.01068 2.79040 R2 2.56097 -0.00965 -0.00508 0.00449 -0.00153 2.55944 R3 2.05140 -0.00119 -0.00038 0.00212 0.00174 2.05314 R4 2.08959 -0.00160 -0.00014 0.00109 0.00095 2.09053 R5 2.83793 -0.00075 0.00065 -0.00538 -0.00507 2.83286 R6 3.67150 -0.00015 -0.00453 0.03812 0.03507 3.70657 R7 2.84241 -0.00105 0.00052 -0.00774 -0.00818 2.83423 R8 2.08886 -0.00124 -0.00028 0.00091 0.00063 2.08949 R9 2.88581 -0.00161 -0.00040 -0.00087 -0.00111 2.88470 R10 2.77020 -0.00156 -0.00273 0.01490 0.01138 2.78158 R11 2.04232 -0.00155 -0.00028 0.00176 0.00148 2.04380 R12 2.81132 -0.00167 -0.00036 0.00164 0.00121 2.81253 R13 2.53037 -0.00776 -0.00240 -0.00051 -0.00291 2.52745 R14 2.51753 0.00565 0.00186 0.00984 0.01170 2.52922 R15 2.04270 -0.00050 -0.00006 -0.00049 -0.00055 2.04215 R16 2.04416 -0.00048 -0.00024 0.00084 0.00060 2.04477 R17 2.05416 -0.00289 -0.00142 0.01385 0.01243 2.06659 R18 2.03427 0.00174 0.00080 -0.00629 -0.00549 2.02878 R19 3.04413 -0.00090 0.00335 -0.03311 -0.02902 3.01511 R20 2.70458 -0.00482 -0.00127 0.01198 0.01071 2.71529 A1 2.03597 0.00101 -0.00034 0.00585 0.00589 2.04186 A2 2.07816 -0.00100 -0.00113 0.01175 0.01039 2.08855 A3 2.16905 -0.00002 0.00138 -0.01765 -0.01649 2.15256 A4 1.98882 0.00064 0.00017 -0.00292 -0.00346 1.98535 A5 1.96970 -0.00092 -0.00262 0.02217 0.01932 1.98902 A6 1.81360 0.00013 0.00193 -0.01385 -0.01099 1.80261 A7 1.98997 0.00015 -0.00061 0.00572 0.00544 1.99541 A8 1.91631 -0.00043 -0.00120 0.00836 0.00645 1.92276 A9 1.76138 0.00040 0.00295 -0.02463 -0.02128 1.74010 A10 2.01261 0.00080 -0.00057 0.00580 0.00496 2.01758 A11 1.90280 -0.00096 0.00096 -0.00303 -0.00168 1.90113 A12 1.85007 0.00024 0.00022 -0.00502 -0.00455 1.84552 A13 2.00095 0.00001 -0.00026 0.00295 0.00267 2.00362 A14 1.84399 -0.00124 -0.00097 0.00162 0.00106 1.84505 A15 1.83749 0.00123 0.00069 -0.00375 -0.00392 1.83357 A16 1.99940 0.00119 0.00059 -0.00053 -0.00059 1.99881 A17 2.19117 -0.00027 0.00081 -0.01332 -0.01218 2.17899 A18 2.09194 -0.00092 -0.00155 0.01389 0.01270 2.10463 A19 1.95522 -0.00044 -0.00060 0.00354 0.00257 1.95779 A20 2.13687 -0.00007 -0.00005 0.00031 0.00045 2.13732 A21 2.19105 0.00051 0.00066 -0.00390 -0.00304 2.18801 A22 1.96744 -0.00055 -0.00050 -0.00342 -0.00496 1.96248 A23 2.14189 0.00012 -0.00009 0.00475 0.00498 2.14687 A24 2.17339 0.00045 0.00069 -0.00237 -0.00128 2.17211 A25 2.15281 0.00002 0.00029 -0.00384 -0.00358 2.14923 A26 2.15016 0.00030 0.00074 -0.00803 -0.00732 2.14284 A27 1.98018 -0.00031 -0.00103 0.01197 0.01091 1.99109 A28 2.15258 0.00030 -0.00136 -0.00018 -0.00153 2.15104 A29 1.96394 0.00043 -0.00023 -0.00974 -0.00997 1.95397 A30 1.64427 -0.00050 0.00002 -0.00199 -0.00448 1.63979 A31 1.76108 0.00207 0.00057 -0.00056 -0.00942 1.75166 A32 2.84463 -0.00222 0.00344 -0.04335 -0.04178 2.80286 A33 2.14518 -0.00078 -0.00191 0.01186 0.01198 2.15716 A34 4.11652 0.00073 -0.00159 -0.00992 -0.01151 4.10501 A35 3.14767 -0.00050 -0.00801 0.06464 0.05663 3.20430 D1 3.13276 0.00061 0.00253 -0.00027 0.00243 3.13520 D2 0.82705 0.00066 0.00577 -0.02753 -0.02155 0.80549 D3 -1.06545 0.00050 0.00242 -0.00064 0.00136 -1.06409 D4 -0.01392 -0.00001 -0.00308 -0.01091 -0.01405 -0.02797 D5 -2.31964 0.00005 0.00017 -0.03818 -0.03803 -2.35767 D6 2.07105 -0.00011 -0.00319 -0.01129 -0.01512 2.05592 D7 0.04194 -0.00022 -0.00376 0.00210 -0.00199 0.03995 D8 -3.13940 -0.00045 -0.00732 0.00372 -0.00382 3.13997 D9 -3.09427 0.00043 0.00222 0.01326 0.01507 -3.07920 D10 0.00758 0.00020 -0.00135 0.01488 0.01324 0.02081 D11 -0.75105 0.00029 -0.00662 0.06022 0.05354 -0.69752 D12 2.42195 -0.00006 -0.01230 0.09512 0.08273 2.50467 D13 -3.05621 0.00011 -0.00377 0.03719 0.03374 -3.02247 D14 0.11679 -0.00024 -0.00945 0.07209 0.06293 0.17973 D15 1.17415 0.00031 -0.00385 0.03958 0.03652 1.21067 D16 -1.93603 -0.00004 -0.00953 0.07448 0.06571 -1.87032 D17 0.96652 -0.00124 -0.00068 0.00608 0.00520 0.97171 D18 -2.03800 0.00057 -0.01079 0.10580 0.09780 -1.94019 D19 3.10022 -0.00063 0.00002 -0.00108 -0.00197 3.09825 D20 0.09570 0.00118 -0.01008 0.09864 0.09064 0.18635 D21 -1.07700 -0.00043 0.00036 -0.00397 -0.00425 -1.08126 D22 2.20167 0.00138 -0.00975 0.09576 0.08835 2.29002 D23 3.07797 -0.00036 0.00171 -0.00065 0.00107 3.07904 D24 -0.02634 -0.00015 0.00498 -0.00152 0.00342 -0.02292 D25 -0.92547 -0.00053 0.00174 0.00568 0.00757 -0.91790 D26 2.25341 -0.00033 0.00501 0.00481 0.00991 2.26332 D27 1.04473 0.00057 0.00309 -0.00251 0.00007 1.04480 D28 -2.05958 0.00077 0.00636 -0.00338 0.00242 -2.05716 D29 0.94537 -0.00024 -0.00372 0.02888 0.02540 0.97077 D30 -2.18719 -0.00013 -0.00674 0.03486 0.02840 -2.15879 D31 -3.05177 0.00002 -0.00387 0.03673 0.03310 -3.01868 D32 0.09885 0.00012 -0.00689 0.04271 0.03610 0.13495 D33 -1.03308 -0.00070 -0.00475 0.03785 0.03327 -0.99980 D34 2.11755 -0.00059 -0.00777 0.04383 0.03627 2.15382 D35 -0.98504 0.00081 -0.00032 0.00967 0.00939 -0.97565 D36 -3.12901 0.00039 0.00074 0.00469 0.00543 -3.12358 D37 1.03008 0.00038 0.00118 0.00237 0.00379 1.03387 D38 -0.12136 -0.00022 0.00597 -0.05883 -0.05249 -0.17385 D39 2.98816 0.00013 0.01177 -0.09432 -0.08205 2.90611 D40 3.01087 -0.00033 0.00911 -0.06501 -0.05558 2.95529 D41 -0.16280 0.00002 0.01491 -0.10050 -0.08513 -0.24793 D42 -0.04857 0.00051 0.01232 0.03934 0.05164 0.00306 D43 3.08308 0.00093 0.01639 0.05305 0.06941 -3.13069 D44 3.10331 0.00064 0.00888 0.04611 0.05501 -3.12486 D45 -0.04822 0.00105 0.01294 0.05982 0.07279 0.02457 D46 3.12181 -0.00017 0.00878 -0.06845 -0.05970 3.06212 D47 0.01539 -0.00055 0.00242 -0.02938 -0.02693 -0.01154 D48 -3.13552 -0.00050 -0.00801 0.06464 0.05663 -3.07888 D49 0.01060 0.00028 0.00027 -0.01146 -0.01140 -0.00080 D50 2.67580 -0.00255 0.03295 -0.31147 -0.27460 2.40121 Item Value Threshold Converged? Maximum Force 0.009652 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.208734 0.001800 NO RMS Displacement 0.053032 0.001200 NO Predicted change in Energy=-6.595243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058572 0.776714 -0.728257 2 6 0 1.306144 0.277273 -0.466512 3 6 0 0.751952 2.686522 0.482434 4 6 0 -0.373420 1.995560 -0.228577 5 1 0 -0.747100 0.176709 -1.316775 6 1 0 -1.332121 2.482400 -0.345145 7 1 0 0.533026 3.708381 0.843644 8 1 0 1.503437 -0.724364 -0.892677 9 6 0 1.324319 1.743383 1.537485 10 6 0 1.752768 0.442554 0.954916 11 6 0 1.402705 2.075722 2.830635 12 6 0 2.514563 -0.456831 1.589038 13 1 0 1.066447 3.027046 3.217591 14 1 0 1.816421 1.415143 3.581164 15 1 0 2.902327 -0.307376 2.600597 16 1 0 2.868802 -1.372452 1.154603 17 16 0 2.449537 1.616732 -1.330067 18 8 0 1.822461 2.837613 -0.516474 19 8 0 2.976860 0.842601 -2.419675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476619 0.000000 3 C 2.402101 2.648039 0.000000 4 C 1.354398 2.414551 1.499810 0.000000 5 H 1.086476 2.224606 3.432706 2.152215 0.000000 6 H 2.162884 3.440604 2.251646 1.081530 2.569538 7 H 3.378688 3.753228 1.105710 2.214737 4.333456 8 H 2.172588 1.106262 3.753638 3.370698 2.461038 9 C 2.824965 2.483106 1.526516 2.462700 3.859022 10 C 2.495133 1.499083 2.502053 2.886721 3.388303 11 C 4.060600 3.756983 2.512092 3.538337 5.042710 12 C 3.675937 2.494889 3.769886 4.202189 4.414019 13 H 4.679678 4.603404 2.774158 3.874695 5.654543 14 H 4.742816 4.235424 3.514489 4.432428 5.665260 15 H 4.585133 3.506675 4.251371 4.902883 5.375729 16 H 4.090672 2.791327 4.626893 4.875315 4.645682 17 S 2.712641 1.961435 2.703961 3.053830 3.506042 18 O 2.798293 2.612359 1.471949 2.369353 3.784645 19 O 3.475497 2.631679 4.095424 4.165885 3.940517 6 7 8 9 10 6 H 0.000000 7 H 2.528838 0.000000 8 H 4.315497 4.858573 0.000000 9 C 3.338729 2.229075 3.468075 0.000000 10 C 3.920162 3.487947 2.199423 1.488325 0.000000 11 C 4.210729 2.714784 4.659794 1.337471 2.511594 12 C 5.213167 4.672375 2.693113 2.502055 1.338407 13 H 4.329302 2.526733 5.581966 2.130034 3.502904 14 H 5.144731 3.794741 4.968974 2.127564 2.801278 15 H 5.864366 4.982647 3.785992 2.797486 2.142929 16 H 5.895497 5.600661 2.544719 3.498637 2.140013 17 S 4.002548 3.573937 2.562644 3.083020 2.661828 18 O 3.179138 2.066591 3.595968 2.379965 2.811789 19 O 5.055683 4.983399 2.637817 4.381942 3.611967 11 12 13 14 15 11 C 0.000000 12 C 3.031767 0.000000 13 H 1.080658 4.109334 0.000000 14 H 1.082044 2.821392 1.814629 0.000000 15 H 2.825056 1.093594 3.856100 2.260039 0.000000 16 H 4.104684 1.073584 5.182663 3.842706 1.796221 17 S 4.314855 3.581210 4.958137 4.955973 4.399697 18 O 3.458296 3.970585 3.814536 4.337522 4.557763 19 O 5.618212 4.239342 6.340367 6.138770 5.150838 16 17 18 19 16 H 0.000000 17 S 3.909552 0.000000 18 O 4.648869 1.595527 0.000000 19 O 4.206376 1.436869 2.989127 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 0.347538 -0.745413 1.689111 2 6 0 0.482145 0.543062 0.980510 3 6 0 -0.788706 -1.373957 -0.331773 4 6 0 -0.322924 -1.732318 1.048102 5 1 0 0.796470 -0.868683 2.670791 6 1 0 -0.494629 -2.722834 1.446979 7 1 0 -1.283899 -2.186519 -0.894909 8 1 0 1.032706 1.311912 1.554591 9 6 0 -1.577224 -0.068584 -0.264761 10 6 0 -0.791012 1.031246 0.357619 11 6 0 -2.834045 0.034530 -0.710407 12 6 0 -1.130290 2.325079 0.310485 13 1 0 -3.377082 -0.793280 -1.143607 14 1 0 -3.394262 0.959560 -0.674425 15 1 0 -2.021689 2.692732 -0.205450 16 1 0 -0.540204 3.126604 0.712899 17 16 0 1.480112 0.064640 -0.638873 18 8 0 0.428672 -1.046712 -1.091730 19 8 0 2.732316 0.717262 -0.373047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5572273 1.0025040 0.8545504 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 350.0431578249 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009694 -0.002901 -0.000597 Ang= -1.16 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) = -0.108967038148E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9997 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 -0.004308879 0.007029551 0.004150348 2 6 0.001505470 -0.001605577 -0.002705816 3 6 -0.001137378 -0.001483142 -0.001673052 4 6 0.000471528 -0.007299616 -0.003414433 5 1 0.001855129 -0.000628914 0.000446933 6 1 0.002107734 0.000493354 0.000576835 7 1 0.001515091 -0.001048069 -0.001398906 8 1 0.001191322 0.002412901 0.000598724 9 6 0.000261313 0.000553118 0.005186062 10 6 0.000635903 0.000395820 0.000523300 11 6 0.000364847 -0.001305472 -0.006146331 12 6 0.004043523 0.006741675 0.004979196 13 1 0.000631191 -0.000463429 0.000646881 14 1 -0.001171086 0.000736133 0.000593209 15 1 -0.004187642 -0.001069400 -0.005010604 16 1 -0.001736620 -0.002858769 -0.001615613 17 16 0.009731795 -0.014304616 -0.000743699 18 8 -0.004148923 0.006450192 0.002399499 19 8 -0.007624318 0.007254259 0.002607467 ------------------------------------------------------------------- Cartesian Forces: Max 0.014304616 RMS 0.003947110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008683697 RMS 0.001913682 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.75D-04 DEPred=-6.60D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 4.3311D-01 1.2886D+00 Trust test= 1.18D+00 RLast= 4.30D-01 DXMaxT set to 4.33D-01 ITU= 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00412 0.00445 0.00461 0.00765 Eigenvalues --- 0.00970 0.01253 0.01593 0.01931 0.02856 Eigenvalues --- 0.04411 0.04575 0.04798 0.05950 0.06840 Eigenvalues --- 0.07565 0.07987 0.08727 0.10561 0.11638 Eigenvalues --- 0.12659 0.13929 0.15980 0.16002 0.16051 Eigenvalues --- 0.16656 0.17762 0.18687 0.20323 0.24931 Eigenvalues --- 0.25183 0.27197 0.27575 0.27918 0.28380 Eigenvalues --- 0.29811 0.30753 0.31483 0.31549 0.31579 Eigenvalues --- 0.31629 0.36335 0.37179 0.37231 0.38508 Eigenvalues --- 0.38568 0.47704 0.60874 0.67371 0.69905 Eigenvalues --- 0.90724 RFO step: Lambda=-2.80103856D-03 EMin= 1.16249231D-03 Quartic linear search produced a step of 0.27829. Iteration 1 RMS(Cart)= 0.05338538 RMS(Int)= 0.03053839 Iteration 2 RMS(Cart)= 0.01765495 RMS(Int)= 0.01012108 Iteration 3 RMS(Cart)= 0.00728434 RMS(Int)= 0.00527818 Iteration 4 RMS(Cart)= 0.00030337 RMS(Int)= 0.00527032 Iteration 5 RMS(Cart)= 0.00000474 RMS(Int)= 0.00527031 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00527031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79040 0.00039 -0.00297 -0.01507 -0.01732 2.77309 R2 2.55944 -0.00693 -0.00043 -0.02182 -0.02513 2.53431 R3 2.05314 -0.00107 0.00049 0.00023 0.00072 2.05386 R4 2.09053 -0.00220 0.00026 -0.00379 -0.00353 2.08701 R5 2.83286 -0.00095 -0.00141 -0.00727 -0.01033 2.82253 R6 3.70657 -0.00330 0.00976 0.04233 0.05879 3.76536 R7 2.83423 -0.00021 -0.00228 -0.01244 -0.01805 2.81618 R8 2.08949 -0.00173 0.00018 -0.00390 -0.00372 2.08577 R9 2.88470 -0.00063 -0.00031 -0.00262 -0.00345 2.88124 R10 2.78158 -0.00239 0.00317 0.00453 0.00424 2.78583 R11 2.04380 -0.00171 0.00041 -0.00139 -0.00098 2.04281 R12 2.81253 -0.00119 0.00034 0.00350 0.00208 2.81461 R13 2.52745 -0.00501 -0.00081 -0.02170 -0.02251 2.50495 R14 2.52922 -0.00374 0.00325 0.02096 0.02421 2.55344 R15 2.04215 -0.00037 -0.00015 -0.00181 -0.00196 2.04019 R16 2.04477 -0.00049 0.00017 -0.00033 -0.00016 2.04461 R17 2.06659 -0.00627 0.00346 0.00813 0.01159 2.07818 R18 2.02878 0.00252 -0.00153 -0.00363 -0.00516 2.02362 R19 3.01511 0.00411 -0.00808 -0.03614 -0.04079 2.97432 R20 2.71529 -0.00868 0.00298 0.00625 0.00923 2.72452 A1 2.04186 0.00089 0.00164 0.00885 0.01154 2.05340 A2 2.08855 -0.00219 0.00289 0.00715 0.00937 2.09792 A3 2.15256 0.00129 -0.00459 -0.01624 -0.02137 2.13119 A4 1.98535 0.00048 -0.00096 -0.00238 -0.00514 1.98022 A5 1.98902 -0.00142 0.00538 0.01275 0.01800 2.00702 A6 1.80261 0.00073 -0.00306 -0.00536 -0.00640 1.79621 A7 1.99541 0.00082 0.00151 0.01173 0.01325 2.00866 A8 1.92276 -0.00075 0.00180 0.00036 -0.00083 1.92194 A9 1.74010 0.00007 -0.00592 -0.02247 -0.02535 1.71475 A10 2.01758 0.00059 0.00138 0.00975 0.01055 2.02813 A11 1.90113 -0.00084 -0.00047 -0.00056 0.00129 1.90241 A12 1.84552 0.00093 -0.00127 -0.00157 -0.00263 1.84289 A13 2.00362 0.00014 0.00074 0.00529 0.00481 2.00844 A14 1.84505 -0.00164 0.00030 -0.01164 -0.00935 1.83570 A15 1.83357 0.00094 -0.00109 -0.00378 -0.00800 1.82557 A16 1.99881 0.00084 -0.00017 0.00181 -0.00122 1.99758 A17 2.17899 0.00100 -0.00339 -0.01268 -0.01472 2.16427 A18 2.10463 -0.00185 0.00353 0.01144 0.01641 2.12104 A19 1.95779 -0.00067 0.00071 0.00006 -0.00034 1.95745 A20 2.13732 -0.00010 0.00012 -0.00052 0.00011 2.13743 A21 2.18801 0.00077 -0.00085 0.00038 0.00012 2.18813 A22 1.96248 0.00042 -0.00138 -0.00775 -0.01151 1.95097 A23 2.14687 -0.00063 0.00139 0.00640 0.00868 2.15555 A24 2.17211 0.00025 -0.00036 0.00332 0.00401 2.17612 A25 2.14923 0.00045 -0.00100 -0.00363 -0.00476 2.14448 A26 2.14284 0.00093 -0.00204 -0.00674 -0.00891 2.13393 A27 1.99109 -0.00138 0.00304 0.01021 0.01312 2.00421 A28 2.15104 0.00007 -0.00043 0.00723 0.00680 2.15784 A29 1.95397 0.00167 -0.00277 -0.00384 -0.00661 1.94736 A30 1.63979 0.00031 -0.00125 -0.00464 -0.01686 1.62293 A31 1.75166 0.00284 -0.00262 -0.00886 -0.05558 1.69608 A32 2.80286 -0.00506 -0.01163 -0.10052 -0.11879 2.68406 A33 2.15716 -0.00213 0.00334 0.01016 0.02283 2.17999 A34 4.10501 0.00174 -0.00320 0.00339 0.00019 4.10520 A35 3.20430 -0.00202 0.01576 -0.04504 -0.02928 3.17502 D1 3.13520 0.00076 0.00068 0.02615 0.02704 -3.12095 D2 0.80549 0.00050 -0.00600 -0.00212 -0.00676 0.79873 D3 -1.06409 0.00057 0.00038 0.02193 0.01938 -1.04471 D4 -0.02797 0.00028 -0.00391 0.01410 0.00990 -0.01807 D5 -2.35767 0.00002 -0.01058 -0.01417 -0.02390 -2.38157 D6 2.05592 0.00008 -0.00421 0.00988 0.00224 2.05817 D7 0.03995 -0.00031 -0.00055 -0.02284 -0.02507 0.01488 D8 3.13997 -0.00050 -0.00106 -0.00654 -0.00899 3.13098 D9 -3.07920 0.00024 0.00419 -0.01064 -0.00801 -3.08721 D10 0.02081 0.00005 0.00368 0.00567 0.00808 0.02889 D11 -0.69752 0.00018 0.01490 0.04759 0.06204 -0.63548 D12 2.50467 -0.00063 0.02302 0.01300 0.03546 2.54013 D13 -3.02247 0.00008 0.00939 0.02581 0.03629 -2.98617 D14 0.17973 -0.00072 0.01751 -0.00877 0.00971 0.18944 D15 1.21067 0.00057 0.01016 0.03382 0.04696 1.25763 D16 -1.87032 -0.00024 0.01829 -0.00077 0.02037 -1.84995 D17 0.97171 -0.00153 0.00145 -0.00074 0.00276 0.97448 D18 -1.94019 0.00256 0.02722 0.16348 0.19565 -1.74454 D19 3.09825 -0.00092 -0.00055 -0.00647 -0.00736 3.09089 D20 0.18635 0.00317 0.02522 0.15775 0.18553 0.37188 D21 -1.08126 -0.00026 -0.00118 -0.00476 -0.00578 -1.08704 D22 2.29002 0.00384 0.02459 0.15946 0.18711 2.47713 D23 3.07904 -0.00039 0.00030 0.00381 0.00445 3.08349 D24 -0.02292 -0.00028 0.00095 -0.01112 -0.01039 -0.03330 D25 -0.91790 -0.00047 0.00211 0.01925 0.02190 -0.89601 D26 2.26332 -0.00036 0.00276 0.00432 0.00706 2.27038 D27 1.04480 0.00069 0.00002 0.01389 0.01201 1.05681 D28 -2.05716 0.00080 0.00067 -0.00103 -0.00282 -2.05999 D29 0.97077 -0.00004 0.00707 0.02197 0.03007 1.00084 D30 -2.15879 0.00028 0.00790 0.02842 0.03723 -2.12156 D31 -3.01868 0.00013 0.00921 0.03970 0.05041 -2.96827 D32 0.13495 0.00045 0.01005 0.04615 0.05756 0.19251 D33 -0.99980 -0.00120 0.00926 0.02585 0.03639 -0.96342 D34 2.15382 -0.00088 0.01009 0.03230 0.04354 2.19737 D35 -0.97565 0.00036 0.00261 0.01414 0.01912 -0.95653 D36 -3.12358 0.00004 0.00151 0.00967 0.01308 -3.11050 D37 1.03387 0.00023 0.00105 0.01118 0.01599 1.04986 D38 -0.17385 -0.00001 -0.01461 -0.05062 -0.06385 -0.23770 D39 2.90611 0.00078 -0.02283 -0.01533 -0.03671 2.86940 D40 2.95529 -0.00035 -0.01547 -0.05731 -0.07125 2.88404 D41 -0.24793 0.00044 -0.02369 -0.02202 -0.04411 -0.29204 D42 0.00306 -0.00044 0.01437 -0.03871 -0.02426 -0.02120 D43 -3.13069 -0.00094 0.01932 -0.01330 0.00609 -3.12460 D44 -3.12486 -0.00006 0.01531 -0.03137 -0.01614 -3.14100 D45 0.02457 -0.00056 0.02026 -0.00597 0.01422 0.03879 D46 3.06212 0.00030 -0.01661 0.05253 0.03603 3.09815 D47 -0.01154 -0.00060 -0.00749 0.01412 0.00651 -0.00503 D48 -3.07888 -0.00202 0.01576 -0.04504 -0.02928 -3.10816 D49 -0.00080 0.00046 -0.00317 -0.01497 -0.02211 -0.02291 D50 2.40121 -0.00194 -0.07642 -0.39692 -0.45351 1.94770 Item Value Threshold Converged? Maximum Force 0.008684 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.423607 0.001800 NO RMS Displacement 0.060882 0.001200 NO Predicted change in Energy=-1.597950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037026 0.790161 -0.712204 2 6 0 1.307251 0.268181 -0.440402 3 6 0 0.777367 2.684893 0.479770 4 6 0 -0.336062 2.011957 -0.247078 5 1 0 -0.740093 0.208922 -1.303064 6 1 0 -1.289773 2.498705 -0.395723 7 1 0 0.581609 3.714640 0.825516 8 1 0 1.485718 -0.732735 -0.871688 9 6 0 1.319030 1.737702 1.544715 10 6 0 1.781034 0.445904 0.964888 11 6 0 1.339419 2.051731 2.832382 12 6 0 2.568274 -0.446407 1.605071 13 1 0 0.993093 3.002324 3.209224 14 1 0 1.738693 1.383301 3.583659 15 1 0 2.950663 -0.299277 2.625624 16 1 0 2.924607 -1.362060 1.179237 17 16 0 2.491649 1.611774 -1.313434 18 8 0 1.872404 2.808157 -0.499490 19 8 0 2.752696 0.865455 -2.519054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467454 0.000000 3 C 2.382026 2.639695 0.000000 4 C 1.341100 2.403873 1.490260 0.000000 5 H 1.086857 2.222457 3.407582 2.128211 0.000000 6 H 2.142115 3.423707 2.252603 1.081011 2.523594 7 H 3.361528 3.742617 1.103740 2.211720 4.309038 8 H 2.159490 1.104396 3.742777 3.352962 2.455002 9 C 2.798286 2.469883 1.524689 2.454601 3.832363 10 C 2.497297 1.493618 2.501151 2.898875 3.399389 11 C 4.006277 3.727358 2.500316 3.505980 4.982191 12 C 3.699520 2.506945 3.778715 4.231923 4.453312 13 H 4.618703 4.570996 2.756306 3.833211 5.582811 14 H 4.686090 4.197940 3.500345 4.401632 5.603893 15 H 4.610234 3.524674 4.270032 4.939310 5.414290 16 H 4.120786 2.810117 4.634406 4.904113 4.696789 17 S 2.725936 1.992543 2.702949 3.048477 3.523104 18 O 2.786302 2.602762 1.474196 2.361137 3.771856 19 O 3.324594 2.601315 4.025572 4.002095 3.756227 6 7 8 9 10 6 H 0.000000 7 H 2.544011 0.000000 8 H 4.286269 4.845313 0.000000 9 C 3.339203 2.229197 3.459747 0.000000 10 C 3.936383 3.484635 2.202138 1.489426 0.000000 11 C 4.187254 2.714232 4.636247 1.325562 2.502247 12 C 5.249893 4.676415 2.718132 2.516860 1.351221 13 H 4.296598 2.521662 5.554025 2.115678 3.491873 14 H 5.123594 3.792273 4.938798 2.111636 2.781810 15 H 5.910883 4.996432 3.816430 2.824867 2.163648 16 H 5.928491 5.602468 2.583166 3.509983 2.149986 17 S 3.990989 3.556038 2.589162 3.091911 2.656121 18 O 3.178977 2.059977 3.581337 2.372946 2.780826 19 O 4.849494 4.900778 2.621690 4.396639 3.641154 11 12 13 14 15 11 C 0.000000 12 C 3.042543 0.000000 13 H 1.079620 4.116825 0.000000 14 H 1.081959 2.819725 1.821361 0.000000 15 H 2.857638 1.099726 3.882427 2.284244 0.000000 16 H 4.110922 1.070854 5.186467 3.837270 1.795054 17 S 4.325389 3.572066 4.963239 4.959906 4.402157 18 O 3.457980 3.937715 3.816471 4.326685 4.537083 19 O 5.660607 4.331674 6.362042 6.208017 5.278589 16 17 18 19 16 H 0.000000 17 S 3.904428 0.000000 18 O 4.616922 1.573945 0.000000 19 O 4.320733 1.441754 2.937285 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 0.383689 -0.703877 1.665146 2 6 0 0.448747 0.585649 0.967786 3 6 0 -0.733115 -1.389911 -0.323863 4 6 0 -0.220522 -1.722187 1.035444 5 1 0 0.846798 -0.821510 2.641337 6 1 0 -0.317917 -2.716249 1.448892 7 1 0 -1.185057 -2.221898 -0.891125 8 1 0 0.978154 1.368368 1.539423 9 6 0 -1.584890 -0.128220 -0.238462 10 6 0 -0.828586 1.022697 0.328798 11 6 0 -2.856096 -0.101183 -0.613188 12 6 0 -1.217276 2.314132 0.245646 13 1 0 -3.365508 -0.961806 -1.019889 14 1 0 -3.453238 0.799813 -0.565625 15 1 0 -2.137835 2.641926 -0.258854 16 1 0 -0.660463 3.145123 0.627929 17 16 0 1.461614 0.144593 -0.690465 18 8 0 0.449908 -0.987289 -1.105914 19 8 0 2.744784 0.636058 -0.253898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5909990 1.0020763 0.8550143 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 350.7436489559 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.004046 -0.002707 -0.015039 Ang= 1.81 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) = -0.122567933037E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9996 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 -0.004903886 -0.006807267 -0.004519266 2 6 0.011174084 -0.001825278 -0.002824801 3 6 0.000537467 0.000491518 -0.001436495 4 6 -0.007849523 0.005806486 0.002544511 5 1 0.002171518 -0.002937046 -0.000618972 6 1 0.001532554 0.002654901 0.001096856 7 1 0.001239590 0.000001558 -0.000920983 8 1 0.002494488 0.002027090 0.000567181 9 6 0.002025348 -0.004440317 -0.007869748 10 6 0.006477027 -0.011686347 0.010428788 11 6 0.003265484 0.002711937 0.007668655 12 6 -0.006021647 0.017473287 0.001128795 13 1 -0.000327879 -0.000206042 0.002490533 14 1 -0.001826087 0.000864794 0.002290369 15 1 -0.005142802 0.000165976 -0.009038316 16 1 -0.001324433 -0.002799911 -0.002764091 17 16 0.003779011 -0.033081365 -0.001612022 18 8 -0.003327901 0.019594086 0.003458405 19 8 -0.003972412 0.011991939 -0.000069398 ------------------------------------------------------------------- Cartesian Forces: Max 0.033081365 RMS 0.007230961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022132660 RMS 0.004010053 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.36D-03 DEPred=-1.60D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 7.2840D-01 1.8602D+00 Trust test= 8.51D-01 RLast= 6.20D-01 DXMaxT set to 7.28D-01 ITU= 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00413 0.00437 0.00467 0.00765 Eigenvalues --- 0.01086 0.01366 0.01576 0.01992 0.03142 Eigenvalues --- 0.04284 0.04573 0.04726 0.05969 0.06611 Eigenvalues --- 0.07455 0.08040 0.08678 0.10335 0.11459 Eigenvalues --- 0.12471 0.14059 0.15974 0.16002 0.16043 Eigenvalues --- 0.16443 0.16734 0.18625 0.20380 0.24922 Eigenvalues --- 0.25178 0.27139 0.27461 0.27954 0.28384 Eigenvalues --- 0.29867 0.30523 0.31477 0.31546 0.31578 Eigenvalues --- 0.31655 0.36115 0.37096 0.37231 0.37429 Eigenvalues --- 0.38436 0.49521 0.62966 0.69008 0.87107 Eigenvalues --- 0.92950 RFO step: Lambda=-4.06913914D-03 EMin= 3.37515453D-03 Quartic linear search produced a step of -0.16906. Iteration 1 RMS(Cart)= 0.04262365 RMS(Int)= 0.00324178 Iteration 2 RMS(Cart)= 0.00310601 RMS(Int)= 0.00036309 Iteration 3 RMS(Cart)= 0.00001857 RMS(Int)= 0.00036264 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77309 0.00551 0.00293 0.00015 0.00308 2.77617 R2 2.53431 0.01124 0.00425 -0.01564 -0.01158 2.52273 R3 2.05386 0.00050 -0.00012 0.00004 -0.00008 2.05378 R4 2.08701 -0.00166 0.00060 -0.00628 -0.00569 2.08132 R5 2.82253 0.00029 0.00175 -0.00333 -0.00167 2.82086 R6 3.76536 -0.00598 -0.00994 0.00421 -0.00554 3.75982 R7 2.81618 0.00346 0.00305 -0.00555 -0.00268 2.81350 R8 2.08577 -0.00051 0.00063 -0.00551 -0.00488 2.08089 R9 2.88124 0.00416 0.00058 0.00113 0.00184 2.88309 R10 2.78583 0.00004 -0.00072 -0.00624 -0.00710 2.77872 R11 2.04281 -0.00031 0.00017 -0.00262 -0.00246 2.04036 R12 2.81461 0.00142 -0.00035 -0.00026 -0.00047 2.81414 R13 2.50495 0.01291 0.00380 -0.00842 -0.00461 2.50034 R14 2.55344 -0.02213 -0.00409 -0.01058 -0.01468 2.53876 R15 2.04019 0.00079 0.00033 -0.00229 -0.00196 2.03823 R16 2.04461 0.00038 0.00003 -0.00193 -0.00190 2.04270 R17 2.07818 -0.01015 -0.00196 -0.01336 -0.01532 2.06286 R18 2.02362 0.00305 0.00087 0.00447 0.00534 2.02896 R19 2.97432 0.01528 0.00690 -0.01128 -0.00434 2.96998 R20 2.72452 -0.00687 -0.00156 -0.00404 -0.00560 2.71892 A1 2.05340 -0.00043 -0.00195 0.00325 0.00124 2.05464 A2 2.09792 -0.00355 -0.00158 -0.00466 -0.00632 2.09160 A3 2.13119 0.00398 0.00361 0.00050 0.00402 2.13521 A4 1.98022 -0.00035 0.00087 0.00011 0.00095 1.98117 A5 2.00702 -0.00223 -0.00304 -0.01897 -0.02212 1.98490 A6 1.79621 0.00136 0.00108 0.00929 0.01057 1.80679 A7 2.00866 0.00217 -0.00224 0.01710 0.01509 2.02375 A8 1.92194 -0.00144 0.00014 -0.01827 -0.01833 1.90361 A9 1.71475 0.00050 0.00429 0.01034 0.01478 1.72952 A10 2.02813 -0.00017 -0.00178 0.00913 0.00733 2.03546 A11 1.90241 -0.00065 -0.00022 -0.00520 -0.00537 1.89705 A12 1.84289 0.00234 0.00044 0.01676 0.01739 1.86028 A13 2.00844 0.00051 -0.00081 0.00465 0.00385 2.01229 A14 1.83570 -0.00149 0.00158 -0.02291 -0.02131 1.81439 A15 1.82557 -0.00040 0.00135 -0.00326 -0.00217 1.82339 A16 1.99758 -0.00137 0.00021 -0.00061 -0.00056 1.99702 A17 2.16427 0.00393 0.00249 -0.00105 0.00151 2.16578 A18 2.12104 -0.00257 -0.00277 0.00151 -0.00120 2.11984 A19 1.95745 -0.00015 0.00006 -0.00154 -0.00147 1.95599 A20 2.13743 -0.00014 -0.00002 -0.00091 -0.00098 2.13645 A21 2.18813 0.00029 -0.00002 0.00221 0.00215 2.19028 A22 1.95097 0.00312 0.00195 -0.00065 0.00100 1.95197 A23 2.15555 -0.00182 -0.00147 0.00089 -0.00049 2.15506 A24 2.17612 -0.00132 -0.00068 -0.00067 -0.00123 2.17490 A25 2.14448 0.00138 0.00080 -0.00065 0.00017 2.14465 A26 2.13393 0.00200 0.00151 0.00078 0.00231 2.13624 A27 2.00421 -0.00332 -0.00222 -0.00033 -0.00252 2.00169 A28 2.15784 -0.00131 -0.00115 -0.01125 -0.01240 2.14544 A29 1.94736 0.00313 0.00112 -0.00134 -0.00022 1.94714 A30 1.62293 0.00249 0.00285 0.00174 0.00415 1.62708 A31 1.69608 0.00329 0.00940 -0.01451 -0.00673 1.68936 A32 2.68406 -0.00756 0.02008 -0.15259 -0.13023 2.55384 A33 2.17999 -0.00405 -0.00386 -0.00288 -0.00651 2.17348 A34 4.10520 0.00182 -0.00003 -0.01259 -0.01262 4.09258 A35 3.17502 -0.00130 0.00495 -0.00625 -0.00130 3.17373 D1 -3.12095 0.00077 -0.00457 0.04152 0.03716 -3.08379 D2 0.79873 0.00022 0.00114 0.03556 0.03676 0.83550 D3 -1.04471 -0.00029 -0.00328 0.02544 0.02221 -1.02250 D4 -0.01807 0.00061 -0.00167 0.01558 0.01412 -0.00396 D5 -2.38157 0.00005 0.00404 0.00963 0.01372 -2.36786 D6 2.05817 -0.00045 -0.00038 -0.00050 -0.00083 2.05733 D7 0.01488 0.00003 0.00424 -0.02184 -0.01764 -0.00276 D8 3.13098 -0.00044 0.00152 -0.02860 -0.02716 3.10382 D9 -3.08721 0.00038 0.00135 0.00475 0.00627 -3.08094 D10 0.02889 -0.00009 -0.00137 -0.00201 -0.00325 0.02564 D11 -0.63548 -0.00142 -0.01049 -0.02712 -0.03744 -0.67291 D12 2.54013 -0.00089 -0.00599 -0.01383 -0.01975 2.52038 D13 -2.98617 -0.00080 -0.00614 -0.02518 -0.03094 -3.01711 D14 0.18944 -0.00028 -0.00164 -0.01190 -0.01325 0.17618 D15 1.25763 -0.00028 -0.00794 -0.01675 -0.02450 1.23312 D16 -1.84995 0.00024 -0.00344 -0.00346 -0.00681 -1.85676 D17 0.97448 0.00040 -0.00047 -0.00055 -0.00113 0.97334 D18 -1.74454 0.00623 -0.03308 0.17051 0.13844 -1.60610 D19 3.09089 0.00005 0.00124 -0.00411 -0.00310 3.08780 D20 0.37188 0.00588 -0.03137 0.16695 0.13648 0.50835 D21 -1.08704 0.00221 0.00098 0.01351 0.01428 -1.07275 D22 2.47713 0.00804 -0.03163 0.18457 0.15386 2.63099 D23 3.08349 -0.00026 -0.00075 -0.00600 -0.00675 3.07675 D24 -0.03330 0.00009 0.00176 0.00062 0.00245 -0.03085 D25 -0.89601 -0.00032 -0.00370 0.00390 0.00022 -0.89579 D26 2.27038 0.00004 -0.00119 0.01051 0.00942 2.27979 D27 1.05681 0.00008 -0.00203 0.00597 0.00374 1.06055 D28 -2.05999 0.00043 0.00048 0.01259 0.01294 -2.04705 D29 1.00084 0.00092 -0.00508 -0.00146 -0.00654 0.99430 D30 -2.12156 0.00109 -0.00629 0.01170 0.00547 -2.11609 D31 -2.96827 0.00052 -0.00852 0.01075 0.00224 -2.96602 D32 0.19251 0.00070 -0.00973 0.02391 0.01426 0.20677 D33 -0.96342 -0.00128 -0.00615 -0.01679 -0.02303 -0.98644 D34 2.19737 -0.00111 -0.00736 -0.00362 -0.01101 2.18635 D35 -0.95653 -0.00021 -0.00323 0.02382 0.02051 -0.93602 D36 -3.11050 -0.00045 -0.00221 0.01649 0.01433 -3.09617 D37 1.04986 -0.00013 -0.00270 0.02359 0.02084 1.07070 D38 -0.23770 0.00079 0.01079 0.01540 0.02632 -0.21138 D39 2.86940 0.00025 0.00621 0.00196 0.00840 2.87781 D40 2.88404 0.00061 0.01205 0.00173 0.01382 2.89786 D41 -0.29204 0.00007 0.00746 -0.01171 -0.00409 -0.29614 D42 -0.02120 0.00050 0.00410 0.05325 0.05731 0.03610 D43 -3.12460 -0.00150 -0.00103 0.05971 0.05864 -3.06596 D44 -3.14100 0.00070 0.00273 0.06825 0.07103 -3.06997 D45 0.03879 -0.00130 -0.00240 0.07472 0.07236 0.11114 D46 3.09815 -0.00081 -0.00609 -0.03305 -0.03910 3.05905 D47 -0.00503 -0.00031 -0.00110 -0.01805 -0.01919 -0.02422 D48 -3.10816 -0.00130 0.00495 -0.00625 -0.00130 -3.10946 D49 -0.02291 -0.00092 0.00374 -0.02201 -0.01821 -0.04112 D50 1.94770 0.00574 0.07667 -0.19317 -0.11520 1.83250 Item Value Threshold Converged? Maximum Force 0.022133 0.000450 NO RMS Force 0.004010 0.000300 NO Maximum Displacement 0.267959 0.001800 NO RMS Displacement 0.042742 0.001200 NO Predicted change in Energy=-2.264535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019045 0.777863 -0.699239 2 6 0 1.332812 0.265176 -0.438766 3 6 0 0.793609 2.677443 0.472704 4 6 0 -0.317522 1.998827 -0.249458 5 1 0 -0.715629 0.189965 -1.291108 6 1 0 -1.266026 2.488459 -0.411863 7 1 0 0.608098 3.710993 0.804234 8 1 0 1.522682 -0.721938 -0.888883 9 6 0 1.326902 1.734129 1.546673 10 6 0 1.776999 0.434236 0.976287 11 6 0 1.336871 2.054375 2.830415 12 6 0 2.544282 -0.458443 1.623798 13 1 0 0.940984 2.985219 3.204775 14 1 0 1.776616 1.415451 3.583315 15 1 0 2.926029 -0.291413 2.632759 16 1 0 2.885643 -1.394018 1.222598 17 16 0 2.515500 1.611845 -1.302642 18 8 0 1.900854 2.805942 -0.486297 19 8 0 2.610899 0.959219 -2.581353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469085 0.000000 3 C 2.375345 2.634492 0.000000 4 C 1.334971 2.401039 1.488842 0.000000 5 H 1.086813 2.219968 3.402408 2.124972 0.000000 6 H 2.136279 3.420185 2.249505 1.079710 2.521722 7 H 3.355145 3.734155 1.101160 2.213267 4.305851 8 H 2.159234 1.101386 3.733800 3.346309 2.450182 9 C 2.787497 2.469782 1.525664 2.449547 3.822221 10 C 2.480170 1.492735 2.500526 2.887459 3.378453 11 C 3.990796 3.726767 2.498430 3.496530 4.967468 12 C 3.673636 2.499091 3.771426 4.211554 4.420874 13 H 4.586437 4.563721 2.753299 3.806381 5.547141 14 H 4.687343 4.206807 3.497831 4.406346 5.610089 15 H 4.573732 3.504625 4.245840 4.906425 5.374954 16 H 4.104600 2.815021 4.638507 4.892711 4.668714 17 S 2.735606 1.989610 2.693002 3.047124 3.530166 18 O 2.800797 2.603924 1.470437 2.372492 3.786428 19 O 3.239112 2.589571 3.947417 3.885122 3.649969 6 7 8 9 10 6 H 0.000000 7 H 2.546727 0.000000 8 H 4.279146 4.832597 0.000000 9 C 3.335888 2.230669 3.464467 0.000000 10 C 3.925149 3.483256 2.209134 1.489178 0.000000 11 C 4.180415 2.716783 4.644956 1.323122 2.501271 12 C 5.229397 4.669550 2.725190 2.509051 1.343454 13 H 4.265880 2.529854 5.553325 2.112691 3.488925 14 H 5.135217 3.789227 4.963211 2.109907 2.785565 15 H 5.879688 4.973487 3.815323 2.799931 2.142600 16 H 5.914512 5.605656 2.601482 3.509987 2.152272 17 S 3.982697 3.533204 2.569713 3.089710 2.669393 18 O 3.183624 2.038579 3.570858 2.368790 2.789172 19 O 4.698490 4.800591 2.622014 4.392008 3.691585 11 12 13 14 15 11 C 0.000000 12 C 3.037766 0.000000 13 H 1.078584 4.114470 0.000000 14 H 1.080952 2.817889 1.818171 0.000000 15 H 2.840284 1.091619 3.873490 2.266736 0.000000 16 H 4.107942 1.073680 5.185406 3.833541 1.790508 17 S 4.320551 3.584825 4.968104 4.945411 4.390706 18 O 3.447247 3.939887 3.818049 4.302399 4.513657 19 O 5.666547 4.438187 6.353941 6.237572 5.371252 16 17 18 19 16 H 0.000000 17 S 3.943229 0.000000 18 O 4.640021 1.571648 0.000000 19 O 4.481435 1.438793 2.881634 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 0.405991 -0.612558 1.677221 2 6 0 0.430781 0.653319 0.932135 3 6 0 -0.667223 -1.407957 -0.286912 4 6 0 -0.143320 -1.673303 1.081215 5 1 0 0.877673 -0.674217 2.654398 6 1 0 -0.186109 -2.659081 1.519601 7 1 0 -1.071106 -2.272236 -0.836869 8 1 0 0.949843 1.466160 1.464033 9 6 0 -1.578808 -0.185769 -0.232900 10 6 0 -0.878905 1.010680 0.311430 11 6 0 -2.849170 -0.231829 -0.599932 12 6 0 -1.329632 2.271911 0.206488 13 1 0 -3.331019 -1.138904 -0.929140 14 1 0 -3.476558 0.648015 -0.626680 15 1 0 -2.252962 2.530544 -0.315242 16 1 0 -0.831701 3.145130 0.583768 17 16 0 1.447902 0.202402 -0.717315 18 8 0 0.479741 -0.975331 -1.099003 19 8 0 2.747413 0.571479 -0.222160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6142416 0.9968423 0.8594230 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 351.2534572928 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.013518 -0.000511 -0.015857 Ang= 2.39 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) = -0.156063808581E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9995 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 -0.002865376 -0.013068905 -0.010509537 2 6 0.010253015 -0.000673819 -0.001084240 3 6 0.000142303 0.000624545 0.000609941 4 6 -0.009069999 0.012548258 0.003493158 5 1 0.001485718 -0.003222092 -0.000413388 6 1 0.000355880 0.002929554 0.001561896 7 1 -0.000222925 0.001257286 0.000438790 8 1 0.002280495 0.000253481 0.001256102 9 6 0.000719632 -0.004737246 -0.010661933 10 6 0.005981746 -0.006244095 0.004564587 11 6 0.003484799 0.003688672 0.010385317 12 6 -0.001303952 0.010384891 0.002811032 13 1 0.000731392 0.001099216 0.002577652 14 1 -0.002849520 -0.000342074 0.002912483 15 1 -0.003494054 -0.000686722 -0.004287525 16 1 -0.001694462 -0.001339766 -0.002816754 17 16 0.002440365 -0.035944146 0.001257140 18 8 -0.004306311 0.023484718 0.004037320 19 8 -0.002068745 0.009988243 -0.006132040 ------------------------------------------------------------------- Cartesian Forces: Max 0.035944146 RMS 0.007563878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020441512 RMS 0.004206832 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.35D-03 DEPred=-2.26D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 1.2250D+00 1.0662D+00 Trust test= 1.48D+00 RLast= 3.55D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00413 0.00450 0.00498 0.00751 Eigenvalues --- 0.01047 0.01517 0.01582 0.02020 0.03207 Eigenvalues --- 0.03825 0.04338 0.04617 0.04790 0.06017 Eigenvalues --- 0.07966 0.08079 0.08527 0.10282 0.11268 Eigenvalues --- 0.12631 0.13738 0.14946 0.15958 0.16002 Eigenvalues --- 0.16045 0.16836 0.18615 0.20378 0.24900 Eigenvalues --- 0.25102 0.27136 0.27438 0.28007 0.28189 Eigenvalues --- 0.29537 0.30087 0.31514 0.31546 0.31591 Eigenvalues --- 0.31669 0.34777 0.36311 0.37213 0.37233 Eigenvalues --- 0.38485 0.49198 0.56888 0.69060 0.73693 Eigenvalues --- 0.98426 RFO step: Lambda=-1.21783086D-02 EMin= 3.72572518D-03 Quartic linear search produced a step of 1.03603. Iteration 1 RMS(Cart)= 0.07770180 RMS(Int)= 0.01809727 Iteration 2 RMS(Cart)= 0.02246230 RMS(Int)= 0.00208197 Iteration 3 RMS(Cart)= 0.00103972 RMS(Int)= 0.00179482 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00179482 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77617 0.00664 0.00319 0.03421 0.03613 2.81230 R2 2.52273 0.01889 -0.01200 0.02410 0.01223 2.53496 R3 2.05378 0.00102 -0.00009 -0.00164 -0.00173 2.05205 R4 2.08132 -0.00035 -0.00589 -0.00736 -0.01326 2.06806 R5 2.82086 0.00232 -0.00173 0.01191 0.01055 2.83142 R6 3.75982 -0.00642 -0.00574 -0.09223 -0.09951 3.66031 R7 2.81350 0.00446 -0.00277 0.01907 0.01771 2.83122 R8 2.08089 0.00135 -0.00505 -0.00092 -0.00597 2.07492 R9 2.88309 0.00548 0.00191 0.01029 0.01224 2.89533 R10 2.77872 0.00148 -0.00736 -0.00302 -0.00909 2.76963 R11 2.04036 0.00078 -0.00255 -0.00409 -0.00664 2.03372 R12 2.81414 0.00419 -0.00049 -0.00605 -0.00617 2.80797 R13 2.50034 0.01649 -0.00478 0.02315 0.01838 2.51872 R14 2.53876 -0.01133 -0.01521 -0.03316 -0.04837 2.49039 R15 2.03823 0.00157 -0.00203 0.00005 -0.00198 2.03625 R16 2.04270 0.00107 -0.00197 -0.00267 -0.00464 2.03806 R17 2.06286 -0.00529 -0.01587 -0.04378 -0.05966 2.00320 R18 2.02896 0.00168 0.00553 0.01733 0.02286 2.05183 R19 2.96998 0.02044 -0.00450 0.05259 0.04779 3.01777 R20 2.71892 0.00078 -0.00580 -0.01367 -0.01947 2.69945 A1 2.05464 -0.00103 0.00129 -0.00712 -0.00812 2.04652 A2 2.09160 -0.00295 -0.00655 -0.03019 -0.03581 2.05579 A3 2.13521 0.00403 0.00416 0.03732 0.04232 2.17753 A4 1.98117 -0.00083 0.00099 0.00784 0.00969 1.99086 A5 1.98490 -0.00087 -0.02291 -0.04274 -0.06629 1.91862 A6 1.80679 0.00070 0.01096 0.00432 0.01597 1.82276 A7 2.02375 0.00163 0.01563 0.01684 0.03271 2.05646 A8 1.90361 -0.00095 -0.01899 -0.01371 -0.03259 1.87102 A9 1.72952 0.00036 0.01531 0.03053 0.04513 1.77465 A10 2.03546 -0.00068 0.00760 0.00282 0.01025 2.04570 A11 1.89705 0.00013 -0.00556 -0.02442 -0.03107 1.86598 A12 1.86028 0.00173 0.01802 0.03060 0.04912 1.90941 A13 2.01229 0.00046 0.00399 -0.00069 0.00415 2.01643 A14 1.81439 -0.00035 -0.02208 -0.02181 -0.04446 1.76993 A15 1.82339 -0.00126 -0.00225 0.02023 0.01880 1.84220 A16 1.99702 -0.00179 -0.00058 0.00132 0.00113 1.99815 A17 2.16578 0.00422 0.00156 0.02657 0.02791 2.19369 A18 2.11984 -0.00242 -0.00124 -0.02737 -0.02885 2.09100 A19 1.95599 0.00102 -0.00152 -0.00140 -0.00443 1.95156 A20 2.13645 -0.00063 -0.00101 -0.00165 -0.00198 2.13447 A21 2.19028 -0.00039 0.00223 0.00297 0.00584 2.19612 A22 1.95197 0.00265 0.00104 0.01610 0.01594 1.96791 A23 2.15506 -0.00154 -0.00051 -0.00819 -0.00819 2.14688 A24 2.17490 -0.00110 -0.00127 -0.00756 -0.00836 2.16654 A25 2.14465 0.00139 0.00018 0.00727 0.00716 2.15181 A26 2.13624 0.00193 0.00239 0.01859 0.02070 2.15694 A27 2.00169 -0.00326 -0.00261 -0.02437 -0.02727 1.97442 A28 2.14544 0.00081 -0.01285 -0.00502 -0.01787 2.12757 A29 1.94714 0.00263 -0.00023 0.02855 0.02832 1.97546 A30 1.62708 0.00316 0.00430 0.04993 0.05429 1.68137 A31 1.68936 0.00494 -0.00697 0.12639 0.13031 1.81966 A32 2.55384 -0.00725 -0.13492 -0.15762 -0.29697 2.25687 A33 2.17348 -0.00465 -0.00675 -0.06113 -0.06893 2.10455 A34 4.09258 0.00344 -0.01308 0.02353 0.01045 4.10303 A35 3.17373 -0.00085 -0.00134 -0.03249 -0.03383 3.13990 D1 -3.08379 -0.00032 0.03850 0.02339 0.06163 -3.02216 D2 0.83550 -0.00099 0.03809 0.03489 0.07126 0.90676 D3 -1.02250 -0.00144 0.02301 0.01356 0.03727 -0.98523 D4 -0.00396 0.00064 0.01462 0.02479 0.03986 0.03590 D5 -2.36786 -0.00003 0.01421 0.03629 0.04949 -2.31836 D6 2.05733 -0.00048 -0.00086 0.01496 0.01550 2.07283 D7 -0.00276 0.00016 -0.01827 -0.00469 -0.02325 -0.02600 D8 3.10382 0.00056 -0.02814 0.01147 -0.01680 3.08702 D9 -3.08094 -0.00055 0.00649 -0.00353 0.00332 -3.07763 D10 0.02564 -0.00015 -0.00337 0.01263 0.00976 0.03540 D11 -0.67291 -0.00055 -0.03879 -0.04912 -0.08722 -0.76014 D12 2.52038 -0.00082 -0.02046 -0.05629 -0.07585 2.44453 D13 -3.01711 -0.00006 -0.03206 -0.03225 -0.06415 -3.08127 D14 0.17618 -0.00033 -0.01373 -0.03942 -0.05278 0.12340 D15 1.23312 0.00015 -0.02539 -0.04207 -0.06943 1.16369 D16 -1.85676 -0.00012 -0.00706 -0.04924 -0.05806 -1.91483 D17 0.97334 0.00192 -0.00118 0.01106 0.01085 0.98419 D18 -1.60610 0.00709 0.14343 0.12357 0.26370 -1.34240 D19 3.08780 0.00087 -0.00321 0.01586 0.01466 3.10246 D20 0.50835 0.00604 0.14139 0.12837 0.26751 0.77586 D21 -1.07275 0.00252 0.01480 0.04481 0.06082 -1.01194 D22 2.63099 0.00768 0.15940 0.15732 0.31366 2.94465 D23 3.07675 0.00071 -0.00699 0.00022 -0.00681 3.06994 D24 -0.03085 0.00017 0.00254 -0.01665 -0.01406 -0.04492 D25 -0.89579 0.00088 0.00023 -0.02231 -0.02196 -0.91775 D26 2.27979 0.00034 0.00976 -0.03918 -0.02921 2.25059 D27 1.06055 0.00032 0.00388 0.00464 0.00855 1.06910 D28 -2.04705 -0.00022 0.01340 -0.01223 0.00130 -2.04575 D29 0.99430 0.00072 -0.00678 0.01048 0.00346 0.99776 D30 -2.11609 0.00074 0.00567 0.01300 0.01850 -2.09759 D31 -2.96602 0.00029 0.00232 -0.00965 -0.00777 -2.97379 D32 0.20677 0.00031 0.01477 -0.00713 0.00727 0.21404 D33 -0.98644 -0.00069 -0.02386 -0.02365 -0.04776 -1.03420 D34 2.18635 -0.00067 -0.01141 -0.02113 -0.03272 2.15363 D35 -0.93602 -0.00048 0.02125 0.02553 0.04391 -0.89211 D36 -3.09617 -0.00037 0.01485 0.01847 0.03207 -3.06411 D37 1.07070 -0.00017 0.02159 0.02007 0.03939 1.11009 D38 -0.21138 0.00027 0.02726 0.02493 0.05226 -0.15913 D39 2.87781 0.00053 0.00871 0.03219 0.04075 2.91856 D40 2.89786 0.00025 0.01432 0.02221 0.03640 2.93426 D41 -0.29614 0.00051 -0.00424 0.02946 0.02490 -0.27124 D42 0.03610 -0.00066 0.05937 -0.01287 0.04637 0.08248 D43 -3.06596 -0.00265 0.06075 -0.06071 -0.00008 -3.06604 D44 -3.06997 -0.00066 0.07359 -0.00990 0.06381 -3.00617 D45 0.11114 -0.00265 0.07497 -0.05774 0.01735 0.12850 D46 3.05905 0.00070 -0.04051 0.00859 -0.03197 3.02708 D47 -0.02422 0.00029 -0.01988 -0.00018 -0.02001 -0.04423 D48 -3.10946 -0.00085 -0.00134 -0.03249 -0.03383 3.13990 D49 -0.04112 -0.00169 -0.01887 -0.02924 -0.04617 -0.08729 D50 1.83250 0.00878 -0.11935 0.20443 0.07477 1.90727 Item Value Threshold Converged? Maximum Force 0.020442 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.591852 0.001800 NO RMS Displacement 0.094700 0.001200 NO Predicted change in Energy=-9.477055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011271 0.722027 -0.671485 2 6 0 1.401865 0.241113 -0.448503 3 6 0 0.840636 2.667558 0.440778 4 6 0 -0.287622 1.957564 -0.243027 5 1 0 -0.660926 0.083041 -1.236305 6 1 0 -1.231790 2.456755 -0.375514 7 1 0 0.666888 3.707311 0.747914 8 1 0 1.622268 -0.721425 -0.920300 9 6 0 1.355681 1.731766 1.539175 10 6 0 1.778388 0.416926 0.991040 11 6 0 1.353433 2.075959 2.826811 12 6 0 2.476234 -0.475247 1.664678 13 1 0 0.926446 2.995205 3.192542 14 1 0 1.771858 1.462588 3.609016 15 1 0 2.820366 -0.289589 2.649974 16 1 0 2.756879 -1.455480 1.291450 17 16 0 2.516499 1.570146 -1.310503 18 8 0 1.956326 2.824700 -0.496559 19 8 0 2.405854 1.272413 -2.703233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.389575 2.644511 0.000000 4 C 1.341441 2.417187 1.498215 0.000000 5 H 1.085897 2.213758 3.427393 2.154017 0.000000 6 H 2.154549 3.442461 2.237346 1.076196 2.588699 7 H 3.369934 3.739805 1.098002 2.225909 4.339994 8 H 2.177332 1.094371 3.734795 3.359072 2.441312 9 C 2.777414 2.484964 1.532141 2.434682 3.806348 10 C 2.445359 1.498321 2.499502 2.857426 3.320060 11 C 3.984044 3.754556 2.511195 3.482956 4.953612 12 C 3.600995 2.476484 3.748378 4.146904 4.309195 13 H 4.575543 4.590017 2.772530 3.788641 5.533094 14 H 4.687301 4.253511 3.515233 4.395986 5.594526 15 H 4.466148 3.448819 4.188628 4.804034 5.230814 16 H 4.016592 2.782432 4.625481 4.824156 4.520839 17 S 2.720995 1.936951 2.660792 3.025342 3.508990 18 O 2.869682 2.642851 1.465626 2.418989 3.861855 19 O 3.188252 2.674954 3.779040 3.711719 3.601613 6 7 8 9 10 6 H 0.000000 7 H 2.535933 0.000000 8 H 4.306190 4.827981 0.000000 9 C 3.299492 2.236808 3.483996 0.000000 10 C 3.884526 3.481548 2.230120 1.485913 0.000000 11 C 4.133191 2.730287 4.683852 1.332847 2.510584 12 C 5.148637 4.648439 2.733490 2.478366 1.317858 13 H 4.204633 2.559428 5.586857 2.124651 3.495703 14 H 5.087902 3.800743 5.030606 2.128357 2.819087 15 H 5.754647 4.922450 3.790617 2.732225 2.082533 16 H 5.830423 5.596241 2.591914 3.490453 2.133916 17 S 3.963577 3.496515 2.490623 3.081279 2.678026 18 O 3.211560 1.997590 3.586943 2.387361 2.835840 19 O 4.478101 4.567619 2.787158 4.394530 3.843595 11 12 13 14 15 11 C 0.000000 12 C 3.019916 0.000000 13 H 1.077539 4.096370 0.000000 14 H 1.078494 2.834044 1.799190 0.000000 15 H 2.789083 1.060050 3.830298 2.255938 0.000000 16 H 4.098543 1.085779 5.174285 3.854413 1.791346 17 S 4.327347 3.610672 4.983621 4.976718 4.385924 18 O 3.459607 3.978807 3.833952 4.329564 4.510658 19 O 5.686357 4.705094 6.317976 6.346858 5.591824 16 17 18 19 16 H 0.000000 17 S 3.997794 0.000000 18 O 4.707208 1.596936 0.000000 19 O 4.849960 1.428490 2.735156 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 0.403854 -0.354331 1.730319 2 6 0 0.378857 0.833070 0.833543 3 6 0 -0.522058 -1.432474 -0.190713 4 6 0 -0.032768 -1.516782 1.222841 5 1 0 0.845456 -0.235672 2.715245 6 1 0 -0.030082 -2.464729 1.732339 7 1 0 -0.825065 -2.370716 -0.673928 8 1 0 0.853562 1.723054 1.258081 9 6 0 -1.554733 -0.301643 -0.238232 10 6 0 -0.983348 0.987959 0.229083 11 6 0 -2.819056 -0.506860 -0.606815 12 6 0 -1.567753 2.157896 0.066394 13 1 0 -3.220877 -1.482852 -0.823767 14 1 0 -3.545392 0.283333 -0.712555 15 1 0 -2.485541 2.258020 -0.454514 16 1 0 -1.181934 3.102311 0.438067 17 16 0 1.431288 0.300175 -0.702749 18 8 0 0.575094 -0.999454 -1.060661 19 8 0 2.783817 0.397385 -0.253528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6617538 0.9778253 0.8609030 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 351.3971224709 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998559 0.043667 0.004456 -0.030872 Ang= 6.15 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) = -0.243368880357E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9993 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 0.002169572 -0.006067657 -0.010646446 2 6 -0.004750247 0.009364245 -0.002252699 3 6 0.000570438 -0.001500843 0.003099285 4 6 0.000342099 0.004776123 -0.000621767 5 1 -0.000971806 -0.000193991 0.001128442 6 1 -0.001638761 0.001043213 0.000329128 7 1 -0.003469143 0.002691701 0.002809560 8 1 0.000584407 -0.004407988 0.003360095 9 6 -0.000877135 0.004326305 -0.000971575 10 6 -0.004573467 0.014476936 -0.016147809 11 6 0.000179946 -0.000215726 -0.001777006 12 6 0.010806603 -0.020055436 0.005276469 13 1 0.001870729 0.002922262 0.000573979 14 1 -0.001580372 -0.002063048 0.001481241 15 1 0.003893545 -0.001561690 0.012595755 16 1 -0.000220132 0.002815373 -0.000340625 17 16 0.018323628 -0.024362537 0.010446459 18 8 -0.012616912 0.016878074 0.008514470 19 8 -0.008042991 0.001134686 -0.016856958 ------------------------------------------------------------------- Cartesian Forces: Max 0.024362537 RMS 0.007883576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029357629 RMS 0.004673284 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -8.73D-03 DEPred=-9.48D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 1.7932D+00 2.0757D+00 Trust test= 9.21D-01 RLast= 6.92D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00410 0.00433 0.00453 0.00663 Eigenvalues --- 0.01121 0.01530 0.01745 0.02000 0.03125 Eigenvalues --- 0.04431 0.04543 0.04802 0.06030 0.06297 Eigenvalues --- 0.07860 0.08355 0.08727 0.09951 0.10930 Eigenvalues --- 0.12425 0.13726 0.14364 0.15929 0.16003 Eigenvalues --- 0.16047 0.16882 0.18666 0.20179 0.24878 Eigenvalues --- 0.25046 0.27158 0.27411 0.28048 0.28159 Eigenvalues --- 0.29664 0.30099 0.31511 0.31567 0.31602 Eigenvalues --- 0.31666 0.34969 0.36306 0.37215 0.37234 Eigenvalues --- 0.38587 0.48384 0.60618 0.70227 0.74279 Eigenvalues --- 1.03307 RFO step: Lambda=-8.69776469D-03 EMin= 3.73321094D-03 Quartic linear search produced a step of 0.11618. Iteration 1 RMS(Cart)= 0.05770162 RMS(Int)= 0.01806459 Iteration 2 RMS(Cart)= 0.02177431 RMS(Int)= 0.00215339 Iteration 3 RMS(Cart)= 0.00091572 RMS(Int)= 0.00191652 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00191652 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81230 0.00129 0.00420 0.00358 0.00830 2.82060 R2 2.53496 0.00704 0.00142 -0.01893 -0.01777 2.51719 R3 2.05205 0.00013 -0.00020 -0.00330 -0.00350 2.04854 R4 2.06806 0.00255 -0.00154 -0.00498 -0.00652 2.06154 R5 2.83142 0.00405 0.00123 -0.00153 -0.00090 2.83052 R6 3.66031 -0.00457 -0.01156 -0.00822 -0.01883 3.64148 R7 2.83122 0.00155 0.00206 -0.00319 -0.00190 2.82931 R8 2.07492 0.00388 -0.00069 0.00268 0.00199 2.07691 R9 2.89533 0.00050 0.00142 -0.00168 -0.00003 2.89529 R10 2.76963 -0.00231 -0.00106 -0.00565 -0.00737 2.76226 R11 2.03372 0.00188 -0.00077 -0.00300 -0.00377 2.02994 R12 2.80797 0.00698 -0.00072 -0.00442 -0.00545 2.80252 R13 2.51872 0.00043 0.00213 -0.00929 -0.00715 2.51156 R14 2.49039 0.02936 -0.00562 0.03683 0.03121 2.52160 R15 2.03625 0.00195 -0.00023 0.00194 0.00171 2.03797 R16 2.03806 0.00163 -0.00054 0.00095 0.00041 2.03846 R17 2.00320 0.01270 -0.00693 -0.00406 -0.01099 1.99222 R18 2.05183 -0.00248 0.00266 0.00567 0.00832 2.06015 R19 3.01777 0.02129 0.00555 0.03435 0.04042 3.05819 R20 2.69945 0.01682 -0.00226 0.00762 0.00536 2.70481 A1 2.04652 -0.00017 -0.00094 0.00145 0.00073 2.04725 A2 2.05579 0.00071 -0.00416 -0.00921 -0.01381 2.04198 A3 2.17753 -0.00034 0.00492 0.01075 0.01528 2.19281 A4 1.99086 -0.00088 0.00113 -0.00689 -0.00597 1.98489 A5 1.91862 0.00259 -0.00770 0.00387 -0.00384 1.91478 A6 1.82276 0.00050 0.00186 -0.00070 0.00071 1.82347 A7 2.05646 -0.00172 0.00380 -0.00161 0.00218 2.05864 A8 1.87102 0.00014 -0.00379 0.00193 -0.00245 1.86857 A9 1.77465 -0.00045 0.00524 0.00491 0.01146 1.78612 A10 2.04570 -0.00106 0.00119 -0.00117 0.00019 2.04590 A11 1.86598 0.00187 -0.00361 0.00441 0.00106 1.86704 A12 1.90941 -0.00189 0.00571 0.00594 0.01243 1.92183 A13 2.01643 0.00016 0.00048 -0.00307 -0.00298 2.01346 A14 1.76993 0.00192 -0.00516 -0.00256 -0.00746 1.76248 A15 1.84220 -0.00135 0.00218 -0.00373 -0.00276 1.83944 A16 1.99815 0.00082 0.00013 0.00094 0.00028 1.99843 A17 2.19369 0.00003 0.00324 0.00880 0.01243 2.20612 A18 2.09100 -0.00081 -0.00335 -0.00986 -0.01280 2.07819 A19 1.95156 0.00199 -0.00051 -0.00141 -0.00173 1.94983 A20 2.13447 -0.00122 -0.00023 -0.00080 -0.00118 2.13329 A21 2.19612 -0.00081 0.00068 0.00186 0.00244 2.19856 A22 1.96791 -0.00155 0.00185 -0.00051 0.00051 1.96842 A23 2.14688 -0.00013 -0.00095 0.00096 0.00002 2.14690 A24 2.16654 0.00181 -0.00097 0.00204 0.00110 2.16764 A25 2.15181 0.00039 0.00083 0.00390 0.00470 2.15651 A26 2.15694 -0.00020 0.00240 0.00575 0.00812 2.16506 A27 1.97442 -0.00019 -0.00317 -0.00963 -0.01283 1.96159 A28 2.12757 0.00513 -0.00208 0.02548 0.02340 2.15097 A29 1.97546 -0.00159 0.00329 0.02102 0.02431 1.99977 A30 1.68137 -0.00129 0.00631 -0.00791 -0.00347 1.67791 A31 1.81966 -0.00027 0.01514 -0.02970 -0.02812 1.79155 A32 2.25687 -0.00499 -0.03450 -0.22316 -0.26056 1.99631 A33 2.10455 -0.00139 -0.00801 -0.00573 -0.01242 2.09213 A34 4.10303 0.00354 0.00121 0.04650 0.04771 4.15074 A35 3.13990 0.00096 -0.00393 -0.03086 -0.03479 3.10510 D1 -3.02216 -0.00315 0.00716 -0.01786 -0.01028 -3.03244 D2 0.90676 -0.00238 0.00828 -0.01276 -0.00402 0.90274 D3 -0.98523 -0.00312 0.00433 -0.01951 -0.01584 -1.00107 D4 0.03590 -0.00070 0.00463 0.02009 0.02476 0.06066 D5 -2.31836 0.00006 0.00575 0.02519 0.03102 -2.28735 D6 2.07283 -0.00067 0.00180 0.01844 0.01920 2.09203 D7 -0.02600 0.00006 -0.00270 0.01599 0.01280 -0.01320 D8 3.08702 0.00183 -0.00195 0.01116 0.00904 3.09606 D9 -3.07763 -0.00263 0.00039 -0.02380 -0.02400 -3.10163 D10 0.03540 -0.00086 0.00113 -0.02863 -0.02776 0.00763 D11 -0.76014 0.00203 -0.01013 -0.00086 -0.01080 -0.77094 D12 2.44453 -0.00025 -0.00881 -0.04320 -0.05191 2.39263 D13 -3.08127 0.00230 -0.00745 0.00698 0.00004 -3.08123 D14 0.12340 0.00002 -0.00613 -0.03536 -0.04107 0.08233 D15 1.16369 0.00330 -0.00807 0.00199 -0.00607 1.15762 D16 -1.91483 0.00102 -0.00675 -0.04035 -0.04718 -1.96201 D17 0.98419 0.00024 0.00126 0.00411 0.00728 0.99147 D18 -1.34240 0.00644 0.03064 0.26567 0.29674 -1.04567 D19 3.10246 -0.00044 0.00170 -0.00328 -0.00045 3.10201 D20 0.77586 0.00576 0.03108 0.25828 0.28901 1.06488 D21 -1.01194 -0.00258 0.00707 -0.00170 0.00686 -1.00508 D22 2.94465 0.00362 0.03644 0.25985 0.29632 -3.04221 D23 3.06994 0.00153 -0.00079 -0.00679 -0.00701 3.06293 D24 -0.04492 -0.00014 -0.00163 -0.00259 -0.00398 -0.04889 D25 -0.91775 0.00263 -0.00255 -0.00792 -0.01004 -0.92779 D26 2.25059 0.00097 -0.00339 -0.00372 -0.00701 2.24358 D27 1.06910 0.00110 0.00099 -0.00709 -0.00659 1.06252 D28 -2.04575 -0.00056 0.00015 -0.00289 -0.00356 -2.04931 D29 0.99776 -0.00253 0.00040 -0.00780 -0.00693 0.99083 D30 -2.09759 -0.00162 0.00215 -0.00005 0.00238 -2.09521 D31 -2.97379 -0.00214 -0.00090 -0.00796 -0.00821 -2.98200 D32 0.21404 -0.00123 0.00084 -0.00020 0.00111 0.21515 D33 -1.03420 -0.00059 -0.00555 -0.01484 -0.02031 -1.05451 D34 2.15363 0.00033 -0.00380 -0.00709 -0.01100 2.14263 D35 -0.89211 -0.00195 0.00510 0.00212 0.00920 -0.88291 D36 -3.06411 -0.00088 0.00373 0.00204 0.00719 -3.05692 D37 1.11009 -0.00137 0.00458 0.00809 0.01485 1.12494 D38 -0.15913 -0.00012 0.00607 0.01102 0.01709 -0.14204 D39 2.91856 0.00211 0.00473 0.05387 0.05872 2.97728 D40 2.93426 -0.00108 0.00423 0.00285 0.00723 2.94149 D41 -0.27124 0.00115 0.00289 0.04570 0.04886 -0.22238 D42 0.08248 -0.00297 0.00539 -0.04988 -0.04441 0.03807 D43 -3.06604 -0.00261 -0.00001 -0.04538 -0.04530 -3.11134 D44 -3.00617 -0.00200 0.00741 -0.04090 -0.03358 -3.03975 D45 0.12850 -0.00164 0.00202 -0.03640 -0.03447 0.09403 D46 3.02708 0.00371 -0.00371 0.06857 0.06491 3.09199 D47 -0.04423 0.00130 -0.00232 0.02149 0.01912 -0.02512 D48 3.13990 0.00096 -0.00393 -0.03086 -0.03479 3.10510 D49 -0.08729 0.00168 -0.00536 -0.00234 -0.01077 -0.09806 D50 1.90727 -0.00237 0.00869 -0.16051 -0.13977 1.76750 Item Value Threshold Converged? Maximum Force 0.029358 0.000450 NO RMS Force 0.004673 0.000300 NO Maximum Displacement 0.527302 0.001800 NO RMS Displacement 0.075599 0.001200 NO Predicted change in Energy=-6.003365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054450 0.706606 -0.686254 2 6 0 1.450061 0.234966 -0.446095 3 6 0 0.859995 2.656278 0.418295 4 6 0 -0.257902 1.930717 -0.263982 5 1 0 -0.603587 0.039311 -1.231095 6 1 0 -1.200669 2.428809 -0.394370 7 1 0 0.675113 3.697686 0.716967 8 1 0 1.673731 -0.727600 -0.908204 9 6 0 1.377656 1.736952 1.529271 10 6 0 1.804429 0.419993 0.997419 11 6 0 1.362755 2.094223 2.809324 12 6 0 2.458381 -0.500027 1.709079 13 1 0 0.959791 3.030177 3.162387 14 1 0 1.743817 1.482158 3.611684 15 1 0 2.747761 -0.356276 2.712577 16 1 0 2.704685 -1.480987 1.302197 17 16 0 2.559115 1.550167 -1.314156 18 8 0 1.984157 2.825487 -0.500547 19 8 0 2.126818 1.474690 -2.676549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492599 0.000000 3 C 2.381208 2.637821 0.000000 4 C 1.332038 2.413684 1.497209 0.000000 5 H 1.084043 2.207256 3.422145 2.152260 0.000000 6 H 2.150931 3.441220 2.226769 1.074200 2.601214 7 H 3.361668 3.734125 1.099053 2.225974 4.337480 8 H 2.174460 1.090920 3.724567 3.348563 2.424580 9 C 2.778675 2.482594 1.532123 2.434821 3.798280 10 C 2.445266 1.497846 2.495659 2.850724 3.302989 11 C 3.981986 3.749962 2.507129 3.478287 4.941069 12 C 3.601731 2.490321 3.766062 4.144837 4.279154 13 H 4.585920 4.590721 2.771246 3.798895 5.540047 14 H 4.682703 4.255273 3.515314 4.385074 5.571771 15 H 4.464940 3.465660 4.231179 4.808768 5.190432 16 H 3.970295 2.752290 4.615315 4.782213 4.435487 17 S 2.716469 1.926988 2.666811 3.030391 3.506034 18 O 2.871918 2.645566 1.461726 2.425573 3.872066 19 O 2.974212 2.640045 3.546696 3.422766 3.406576 6 7 8 9 10 6 H 0.000000 7 H 2.522633 0.000000 8 H 4.299897 4.818878 0.000000 9 C 3.290413 2.235595 3.478931 0.000000 10 C 3.873374 3.478114 2.228330 1.483031 0.000000 11 C 4.116643 2.724317 4.677543 1.329061 2.506217 12 C 5.137239 4.667454 2.741831 2.490857 1.334373 13 H 4.204730 2.550821 5.585725 2.124644 3.494791 14 H 5.061088 3.798694 5.031634 2.129657 2.822455 15 H 5.744555 4.971211 3.794929 2.767490 2.105763 16 H 5.780712 5.592881 2.552711 3.488223 2.125341 17 S 3.969130 3.505248 2.477282 3.084771 2.681460 18 O 3.211190 1.989138 3.589844 2.381788 2.839473 19 O 4.146185 4.308725 2.860491 4.280064 3.835930 11 12 13 14 15 11 C 0.000000 12 C 3.023420 0.000000 13 H 1.078446 4.101246 0.000000 14 H 1.078708 2.838937 1.792464 0.000000 15 H 2.816477 1.054236 3.855805 2.279504 0.000000 16 H 4.105403 1.090184 5.182236 3.877787 1.804440 17 S 4.327859 3.654230 4.978726 4.993320 4.459226 18 O 3.446177 4.020744 3.808978 4.332753 4.585943 19 O 5.573367 4.821118 6.154240 6.299891 5.725442 16 17 18 19 16 H 0.000000 17 S 4.006793 0.000000 18 O 4.723851 1.618325 0.000000 19 O 4.990028 1.431325 2.565149 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 0.466063 -0.195189 1.714760 2 6 0 0.330222 0.937016 0.751687 3 6 0 -0.399662 -1.443653 -0.118818 4 6 0 0.110280 -1.405946 1.288367 5 1 0 0.889845 0.033135 2.686061 6 1 0 0.184260 -2.323810 1.841503 7 1 0 -0.634216 -2.430356 -0.542281 8 1 0 0.736838 1.879255 1.121766 9 6 0 -1.521113 -0.404291 -0.216157 10 6 0 -1.052391 0.947068 0.175646 11 6 0 -2.765009 -0.732837 -0.549598 12 6 0 -1.764201 2.064018 0.013475 13 1 0 -3.083309 -1.745351 -0.740769 14 1 0 -3.570227 -0.022523 -0.652994 15 1 0 -2.719921 2.080789 -0.431195 16 1 0 -1.411541 3.033076 0.367112 17 16 0 1.402813 0.413817 -0.761289 18 8 0 0.636636 -0.983840 -1.041478 19 8 0 2.705631 0.268540 -0.186615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6839492 0.9863010 0.8715984 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 352.4729132872 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999273 0.024628 -0.004063 -0.028817 Ang= 4.37 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) = -0.288525779554E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9992 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 0.003696446 -0.017144630 -0.010602152 2 6 0.001653194 0.010992932 -0.000980744 3 6 0.005907289 0.000214538 0.003530539 4 6 -0.001947681 0.013295114 0.001564438 5 1 -0.001960023 0.000161600 -0.000414994 6 1 -0.003382431 0.001096946 -0.000408270 7 1 -0.003636701 0.002875913 0.002457997 8 1 0.000725648 -0.006334537 0.002983024 9 6 -0.001330545 0.002444345 -0.003892682 10 6 0.004491472 -0.001037027 -0.001541947 11 6 0.000186772 0.001434886 0.003971302 12 6 -0.003306348 -0.008425762 -0.012125105 13 1 0.001071428 0.002583964 0.000092801 14 1 -0.000491188 -0.002088714 0.000943674 15 1 0.004314024 -0.000259024 0.012633845 16 1 0.001213238 0.003934981 0.002586406 17 16 0.004597058 -0.023240215 0.012155531 18 8 -0.007957279 0.019201501 0.012960919 19 8 -0.003844372 0.000293189 -0.025914580 ------------------------------------------------------------------- Cartesian Forces: Max 0.025914580 RMS 0.007692470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025812176 RMS 0.004563854 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -4.52D-03 DEPred=-6.00D-03 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 3.0157D+00 1.8689D+00 Trust test= 7.52D-01 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00415 0.00451 0.00573 0.01098 Eigenvalues --- 0.01443 0.01535 0.01726 0.01897 0.03018 Eigenvalues --- 0.04481 0.04577 0.04779 0.05952 0.06974 Eigenvalues --- 0.07565 0.08186 0.09155 0.10126 0.11330 Eigenvalues --- 0.12623 0.13090 0.14304 0.15950 0.16002 Eigenvalues --- 0.16049 0.16743 0.18529 0.20165 0.24846 Eigenvalues --- 0.25083 0.27121 0.27334 0.27982 0.28142 Eigenvalues --- 0.29656 0.30121 0.31390 0.31561 0.31570 Eigenvalues --- 0.31624 0.34881 0.36282 0.37211 0.37235 Eigenvalues --- 0.37655 0.43067 0.60904 0.68539 0.70905 Eigenvalues --- 0.86981 RFO step: Lambda=-7.10832767D-03 EMin= 3.80651113D-03 Quartic linear search produced a step of -0.07237. Iteration 1 RMS(Cart)= 0.03479731 RMS(Int)= 0.00097275 Iteration 2 RMS(Cart)= 0.00099619 RMS(Int)= 0.00025714 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00025713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82060 0.00196 -0.00060 0.00498 0.00445 2.82506 R2 2.51719 0.01731 0.00129 0.02881 0.03042 2.54760 R3 2.04854 0.00130 0.00025 -0.00097 -0.00072 2.04783 R4 2.06154 0.00447 0.00047 0.01272 0.01319 2.07473 R5 2.83052 0.00393 0.00006 0.00555 0.00563 2.83615 R6 3.64148 -0.00485 0.00136 -0.04953 -0.04839 3.59309 R7 2.82931 0.00444 0.00014 0.01939 0.01973 2.84904 R8 2.07691 0.00400 -0.00014 0.01507 0.01493 2.09184 R9 2.89529 0.00195 0.00000 -0.00328 -0.00349 2.89180 R10 2.76226 -0.00236 0.00053 -0.00616 -0.00542 2.75684 R11 2.02994 0.00353 0.00027 0.00761 0.00788 2.03782 R12 2.80252 0.00743 0.00039 0.00482 0.00494 2.80746 R13 2.51156 0.00533 0.00052 0.01171 0.01222 2.52378 R14 2.52160 0.00601 -0.00226 0.01719 0.01494 2.53654 R15 2.03797 0.00187 -0.00012 0.00669 0.00656 2.04453 R16 2.03846 0.00171 -0.00003 0.00477 0.00474 2.04320 R17 1.99222 0.01317 0.00080 0.03059 0.03139 2.02360 R18 2.06015 -0.00423 -0.00060 -0.00805 -0.00865 2.05150 R19 3.05819 0.02302 -0.00293 0.07439 0.07147 3.12966 R20 2.70481 0.02581 -0.00039 0.03033 0.02994 2.73475 A1 2.04725 -0.00183 -0.00005 -0.01512 -0.01558 2.03167 A2 2.04198 0.00243 0.00100 0.00770 0.00872 2.05069 A3 2.19281 -0.00051 -0.00111 0.00894 0.00785 2.20066 A4 1.98489 -0.00039 0.00043 -0.00307 -0.00240 1.98248 A5 1.91478 0.00231 0.00028 0.02829 0.02867 1.94346 A6 1.82347 -0.00067 -0.00005 -0.01417 -0.01440 1.80907 A7 2.05864 -0.00237 -0.00016 -0.04685 -0.04709 2.01155 A8 1.86857 0.00083 0.00018 0.04231 0.04267 1.91124 A9 1.78612 0.00048 -0.00083 -0.00211 -0.00288 1.78324 A10 2.04590 -0.00078 -0.00001 -0.02075 -0.02042 2.02547 A11 1.86704 0.00116 -0.00008 0.02077 0.02046 1.88750 A12 1.92183 -0.00163 -0.00090 -0.02552 -0.02673 1.89510 A13 2.01346 0.00030 0.00022 -0.00906 -0.00892 2.00454 A14 1.76248 0.00153 0.00054 0.03139 0.03168 1.79416 A15 1.83944 -0.00081 0.00020 0.00320 0.00406 1.84350 A16 1.99843 0.00019 -0.00002 0.00972 0.00953 2.00797 A17 2.20612 -0.00058 -0.00090 0.00316 0.00234 2.20846 A18 2.07819 0.00045 0.00093 -0.01267 -0.01168 2.06651 A19 1.94983 0.00205 0.00013 0.00405 0.00393 1.95376 A20 2.13329 -0.00083 0.00009 -0.00105 -0.00084 2.13245 A21 2.19856 -0.00122 -0.00018 -0.00309 -0.00314 2.19542 A22 1.96842 0.00027 -0.00004 0.00452 0.00448 1.97290 A23 2.14690 -0.00105 0.00000 -0.00777 -0.00774 2.13915 A24 2.16764 0.00079 -0.00008 0.00331 0.00326 2.17090 A25 2.15651 0.00007 -0.00034 0.00413 0.00379 2.16030 A26 2.16506 -0.00078 -0.00059 0.00047 -0.00012 2.16494 A27 1.96159 0.00071 0.00093 -0.00460 -0.00367 1.95792 A28 2.15097 0.00165 -0.00169 0.01529 0.01360 2.16457 A29 1.99977 -0.00261 -0.00176 -0.00260 -0.00436 1.99541 A30 1.67791 0.00072 0.00025 0.01350 0.01334 1.69125 A31 1.79155 0.00559 0.00203 0.05346 0.05652 1.84807 A32 1.99631 0.00197 0.01886 -0.03233 -0.01439 1.98192 A33 2.09213 -0.00254 0.00090 -0.02629 -0.02537 2.06676 A34 4.15074 -0.00095 -0.00345 0.01269 0.00924 4.15998 A35 3.10510 0.00155 0.00252 0.01524 0.01776 3.12287 D1 -3.03244 -0.00345 0.00074 -0.07536 -0.07459 -3.10703 D2 0.90274 -0.00192 0.00029 -0.03254 -0.03228 0.87046 D3 -1.00107 -0.00306 0.00115 -0.03475 -0.03337 -1.03444 D4 0.06066 -0.00163 -0.00179 -0.04280 -0.04452 0.01614 D5 -2.28735 -0.00010 -0.00224 0.00002 -0.00221 -2.28955 D6 2.09203 -0.00124 -0.00139 -0.00218 -0.00330 2.08873 D7 -0.01320 -0.00052 -0.00093 0.01500 0.01428 0.00107 D8 3.09606 0.00169 -0.00065 0.02262 0.02216 3.11822 D9 -3.10163 -0.00259 0.00174 -0.02058 -0.01867 -3.12030 D10 0.00763 -0.00038 0.00201 -0.01296 -0.01079 -0.00316 D11 -0.77094 0.00066 0.00078 0.00519 0.00616 -0.76478 D12 2.39263 -0.00015 0.00376 0.00237 0.00634 2.39896 D13 -3.08123 0.00112 0.00000 0.02560 0.02558 -3.05565 D14 0.08233 0.00031 0.00297 0.02278 0.02575 0.10809 D15 1.15762 0.00097 0.00044 -0.00132 -0.00088 1.15673 D16 -1.96201 0.00016 0.00341 -0.00414 -0.00070 -1.96271 D17 0.99147 0.00402 -0.00053 0.01692 0.01613 1.00760 D18 -1.04567 0.00042 -0.02147 0.03430 0.01236 -1.03331 D19 3.10201 0.00363 0.00003 0.02662 0.02664 3.12866 D20 1.06488 0.00004 -0.02092 0.04401 0.02287 1.08775 D21 -1.00508 0.00156 -0.00050 -0.00813 -0.00892 -1.01399 D22 -3.04221 -0.00204 -0.02144 0.00925 -0.01269 -3.05490 D23 3.06293 0.00212 0.00051 0.02606 0.02672 3.08965 D24 -0.04889 0.00010 0.00029 0.01876 0.01928 -0.02961 D25 -0.92779 0.00298 0.00073 0.01522 0.01591 -0.91188 D26 2.24358 0.00096 0.00051 0.00793 0.00847 2.25204 D27 1.06252 0.00183 0.00048 0.01744 0.01797 1.08049 D28 -2.04931 -0.00018 0.00026 0.01015 0.01054 -2.03877 D29 0.99083 -0.00166 0.00050 -0.03236 -0.03200 0.95883 D30 -2.09521 -0.00163 -0.00017 -0.03071 -0.03095 -2.12616 D31 -2.98200 -0.00143 0.00059 -0.04981 -0.04926 -3.03126 D32 0.21515 -0.00140 -0.00008 -0.04816 -0.04821 0.16694 D33 -1.05451 0.00006 0.00147 -0.01437 -0.01289 -1.06740 D34 2.14263 0.00009 0.00080 -0.01273 -0.01184 2.13079 D35 -0.88291 -0.00022 -0.00067 -0.03048 -0.03090 -0.91381 D36 -3.05692 0.00060 -0.00052 -0.01187 -0.01184 -3.06876 D37 1.12494 -0.00008 -0.00107 -0.01667 -0.01770 1.10724 D38 -0.14204 -0.00066 -0.00124 0.01231 0.01126 -0.13078 D39 2.97728 0.00014 -0.00425 0.01500 0.01092 2.98820 D40 2.94149 -0.00066 -0.00052 0.01068 0.01026 2.95175 D41 -0.22238 0.00013 -0.00354 0.01338 0.00992 -0.21246 D42 0.03807 -0.00171 0.00321 -0.07957 -0.07641 -0.03834 D43 -3.11134 -0.00117 0.00328 -0.07995 -0.07672 3.09513 D44 -3.03975 -0.00178 0.00243 -0.07793 -0.07545 -3.11520 D45 0.09403 -0.00124 0.00249 -0.07831 -0.07576 0.01827 D46 3.09199 0.00201 -0.00470 0.04479 0.04007 3.13206 D47 -0.02512 0.00112 -0.00138 0.04165 0.04028 0.01517 D48 3.10510 0.00155 0.00252 0.01524 0.01776 3.12287 D49 -0.09806 -0.00159 0.00078 0.02050 0.02174 -0.07632 D50 1.76750 0.00557 0.01011 0.07945 0.08836 1.85586 Item Value Threshold Converged? Maximum Force 0.025812 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.170712 0.001800 NO RMS Displacement 0.034828 0.001200 NO Predicted change in Energy=-3.889367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051054 0.700565 -0.725777 2 6 0 1.441730 0.229801 -0.444189 3 6 0 0.846015 2.660951 0.430262 4 6 0 -0.264692 1.935065 -0.285575 5 1 0 -0.601528 0.032664 -1.275659 6 1 0 -1.207754 2.441487 -0.416154 7 1 0 0.621306 3.695446 0.753791 8 1 0 1.659581 -0.765883 -0.852278 9 6 0 1.381548 1.744396 1.532473 10 6 0 1.802068 0.422780 0.999901 11 6 0 1.386208 2.105716 2.818189 12 6 0 2.460932 -0.506026 1.710481 13 1 0 1.050128 3.070991 3.172934 14 1 0 1.718468 1.467341 3.625103 15 1 0 2.736997 -0.389520 2.738549 16 1 0 2.743111 -1.460510 1.277031 17 16 0 2.536595 1.522982 -1.306856 18 8 0 1.954775 2.846770 -0.499464 19 8 0 2.164014 1.488314 -2.704813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494955 0.000000 3 C 2.410706 2.651421 0.000000 4 C 1.348133 2.417635 1.507648 0.000000 5 H 1.083663 2.214748 3.451585 2.170911 0.000000 6 H 2.170547 3.451392 2.232163 1.078369 2.628438 7 H 3.388749 3.757519 1.106953 2.228052 4.362334 8 H 2.180328 1.097899 3.748332 3.364387 2.435065 9 C 2.821257 2.490946 1.530274 2.460032 3.840341 10 C 2.474101 1.500827 2.499587 2.865476 3.332812 11 C 4.039403 3.763675 2.510436 3.519650 5.000822 12 C 3.633005 2.494558 3.778447 4.167996 4.311135 13 H 4.670868 4.616199 2.780655 3.870447 5.634658 14 H 4.722115 4.262303 3.520354 4.409659 5.608756 15 H 4.517093 3.491576 4.267245 4.853777 5.238116 16 H 3.991072 2.741048 4.615456 4.797765 4.464572 17 S 2.681779 1.901379 2.677800 3.009989 3.474167 18 O 2.877772 2.667358 1.458859 2.408940 3.880252 19 O 3.000289 2.686255 3.597345 3.457009 3.436513 6 7 8 9 10 6 H 0.000000 7 H 2.507318 0.000000 8 H 4.324238 4.853960 0.000000 9 C 3.314750 2.234034 3.473592 0.000000 10 C 3.890941 3.487852 2.205400 1.485645 0.000000 11 C 4.159610 2.715521 4.668312 1.335529 2.512247 12 C 5.164269 4.685280 2.697670 2.502230 1.342277 13 H 4.286707 2.534972 5.594226 2.135604 3.507208 14 H 5.083650 3.796400 5.003768 2.137610 2.826620 15 H 5.790321 5.010225 3.767826 2.800975 2.134671 16 H 5.805325 5.599975 2.488072 3.491494 2.123475 17 S 3.956911 3.554462 2.492930 3.073263 2.659155 18 O 3.189481 2.017186 3.641824 2.381719 2.854320 19 O 4.185130 4.383300 2.961037 4.316529 3.871856 11 12 13 14 15 11 C 0.000000 12 C 3.033685 0.000000 13 H 1.081919 4.113901 0.000000 14 H 1.081217 2.848018 1.795224 0.000000 15 H 2.838516 1.070845 3.874190 2.295933 0.000000 16 H 4.115134 1.085608 5.195685 3.890456 1.811931 17 S 4.321917 3.636884 4.967337 4.999665 4.479189 18 O 3.446629 4.047381 3.788821 4.355539 4.644370 19 O 5.611569 4.853903 6.188175 6.345611 5.786602 16 17 18 19 16 H 0.000000 17 S 3.952259 0.000000 18 O 4.725471 1.656143 0.000000 19 O 4.988587 1.447170 2.598605 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 0.520167 -0.179980 1.717649 2 6 0 0.333115 0.942415 0.748045 3 6 0 -0.416510 -1.454767 -0.101432 4 6 0 0.142122 -1.404082 1.297983 5 1 0 0.959640 0.057604 2.679284 6 1 0 0.222319 -2.325794 1.851965 7 1 0 -0.684637 -2.459158 -0.481764 8 1 0 0.687378 1.911257 1.123845 9 6 0 -1.528020 -0.408489 -0.209060 10 6 0 -1.054917 0.945800 0.177223 11 6 0 -2.779020 -0.731909 -0.546753 12 6 0 -1.767092 2.072098 0.016085 13 1 0 -3.093185 -1.735659 -0.800399 14 1 0 -3.595845 -0.024934 -0.591632 15 1 0 -2.754965 2.102504 -0.396094 16 1 0 -1.378868 3.039630 0.318922 17 16 0 1.381398 0.420727 -0.750016 18 8 0 0.620829 -1.023170 -1.031982 19 8 0 2.733761 0.275220 -0.255807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6705384 0.9809933 0.8631672 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 351.3412293291 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003091 -0.005338 -0.000325 Ang= 0.71 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) = -0.329662664903E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9990 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 0.000358264 0.002770944 0.003315867 2 6 -0.000708816 0.007536279 -0.002429000 3 6 0.003624025 -0.001915304 -0.002428411 4 6 0.003127596 -0.003614556 -0.000479245 5 1 -0.001123863 0.001774767 -0.000581840 6 1 -0.000786728 -0.000915931 -0.001044101 7 1 -0.000855475 -0.000652562 -0.000148266 8 1 0.000337943 -0.002628927 0.000829211 9 6 -0.003589454 0.000647796 0.003375870 10 6 0.005068768 -0.003978384 0.006606578 11 6 0.000101861 -0.000462538 -0.002498701 12 6 -0.005447712 0.001633336 -0.010797411 13 1 0.000274568 0.000081588 -0.001084453 14 1 0.000663815 -0.000667181 -0.000758038 15 1 0.001453394 0.000241604 0.003325993 16 1 0.000499668 0.001404890 0.002893683 17 16 0.005130133 -0.010885345 0.002203806 18 8 -0.005959899 0.009551423 0.007588329 19 8 -0.002168088 0.000078101 -0.007889871 ------------------------------------------------------------------- Cartesian Forces: Max 0.010885345 RMS 0.003831392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009929087 RMS 0.001869308 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -4.11D-03 DEPred=-3.89D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 3.1431D+00 8.7430D-01 Trust test= 1.06D+00 RLast= 2.91D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00414 0.00450 0.00582 0.01084 Eigenvalues --- 0.01462 0.01524 0.01744 0.01909 0.03029 Eigenvalues --- 0.04438 0.04661 0.04818 0.06010 0.07046 Eigenvalues --- 0.07508 0.08054 0.09078 0.10549 0.10945 Eigenvalues --- 0.12775 0.13009 0.14451 0.15947 0.16003 Eigenvalues --- 0.16047 0.16776 0.18429 0.20277 0.24832 Eigenvalues --- 0.25069 0.26992 0.27261 0.28055 0.28234 Eigenvalues --- 0.29579 0.30110 0.30568 0.31555 0.31578 Eigenvalues --- 0.31613 0.34808 0.35133 0.36304 0.37232 Eigenvalues --- 0.37258 0.40010 0.66337 0.70890 0.71656 Eigenvalues --- 0.82590 RFO step: Lambda=-1.69940080D-03 EMin= 3.78341698D-03 Quartic linear search produced a step of 0.18782. Iteration 1 RMS(Cart)= 0.03058305 RMS(Int)= 0.00067856 Iteration 2 RMS(Cart)= 0.00089481 RMS(Int)= 0.00029649 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00029649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82506 -0.00078 0.00084 -0.00091 -0.00013 2.82492 R2 2.54760 -0.00558 0.00571 -0.01220 -0.00650 2.54110 R3 2.04783 -0.00012 -0.00013 0.00043 0.00030 2.04812 R4 2.07473 0.00214 0.00248 0.00874 0.01122 2.08595 R5 2.83615 0.00119 0.00106 0.00536 0.00627 2.84242 R6 3.59309 -0.00209 -0.00909 -0.01993 -0.02911 3.56397 R7 2.84904 -0.00126 0.00371 -0.00488 -0.00113 2.84791 R8 2.09184 -0.00048 0.00280 -0.00055 0.00225 2.09409 R9 2.89180 -0.00079 -0.00066 -0.00217 -0.00254 2.88926 R10 2.75684 -0.00325 -0.00102 -0.01178 -0.01279 2.74405 R11 2.03782 0.00038 0.00148 0.00332 0.00480 2.04262 R12 2.80746 -0.00046 0.00093 0.00089 0.00198 2.80944 R13 2.52378 -0.00446 0.00230 -0.00985 -0.00756 2.51623 R14 2.53654 -0.00641 0.00281 -0.01941 -0.01660 2.51993 R15 2.04453 -0.00037 0.00123 -0.00049 0.00074 2.04528 R16 2.04320 0.00003 0.00089 0.00044 0.00133 2.04454 R17 2.02360 0.00359 0.00589 0.01576 0.02166 2.04526 R18 2.05150 -0.00226 -0.00162 -0.00979 -0.01142 2.04008 R19 3.12966 0.00993 0.01342 0.02946 0.04274 3.17240 R20 2.73475 0.00818 0.00562 0.01383 0.01945 2.75421 A1 2.03167 0.00083 -0.00293 -0.00214 -0.00523 2.02644 A2 2.05069 0.00163 0.00164 0.01339 0.01490 2.06560 A3 2.20066 -0.00246 0.00147 -0.01179 -0.01041 2.19025 A4 1.98248 0.00065 -0.00045 -0.00307 -0.00369 1.97880 A5 1.94346 -0.00070 0.00539 0.00045 0.00579 1.94924 A6 1.80907 0.00044 -0.00270 0.00576 0.00304 1.81212 A7 2.01155 -0.00092 -0.00884 -0.01709 -0.02594 1.98561 A8 1.91124 -0.00075 0.00801 0.01091 0.01896 1.93021 A9 1.78324 0.00150 -0.00054 0.00747 0.00691 1.79015 A10 2.02547 -0.00001 -0.00384 -0.01028 -0.01411 2.01137 A11 1.88750 -0.00075 0.00384 -0.00069 0.00323 1.89072 A12 1.89510 0.00028 -0.00502 0.00085 -0.00423 1.89087 A13 2.00454 0.00015 -0.00167 -0.00125 -0.00322 2.00132 A14 1.79416 -0.00071 0.00595 0.00277 0.00859 1.80275 A15 1.84350 0.00123 0.00076 0.01124 0.01226 1.85576 A16 2.00797 0.00103 0.00179 0.00045 0.00211 2.01008 A17 2.20846 -0.00205 0.00044 -0.00839 -0.00816 2.20030 A18 2.06651 0.00103 -0.00219 0.00865 0.00623 2.07275 A19 1.95376 0.00050 0.00074 -0.00033 -0.00021 1.95355 A20 2.13245 0.00025 -0.00016 0.00382 0.00174 2.13419 A21 2.19542 -0.00074 -0.00059 0.00178 -0.00072 2.19470 A22 1.97290 -0.00106 0.00084 -0.00910 -0.00797 1.96493 A23 2.13915 0.00048 -0.00145 0.00249 0.00073 2.13989 A24 2.17090 0.00059 0.00061 0.00715 0.00746 2.17836 A25 2.16030 -0.00058 0.00071 -0.00403 -0.00332 2.15698 A26 2.16494 -0.00085 -0.00002 -0.00575 -0.00578 2.15916 A27 1.95792 0.00143 -0.00069 0.00976 0.00906 1.96698 A28 2.16457 -0.00112 0.00255 -0.01473 -0.01217 2.15240 A29 1.99541 -0.00184 -0.00082 -0.02406 -0.02488 1.97053 A30 1.69125 -0.00183 0.00251 -0.00312 -0.00083 1.69041 A31 1.84807 0.00064 0.01062 0.01495 0.02552 1.87359 A32 1.98192 0.00007 -0.00270 -0.04664 -0.04937 1.93255 A33 2.06676 -0.00137 -0.00476 -0.01064 -0.01537 2.05139 A34 4.15998 -0.00295 0.00174 -0.03879 -0.03705 4.12293 A35 3.12287 0.00016 0.00334 0.02088 0.02421 3.14708 D1 -3.10703 -0.00090 -0.01401 -0.00612 -0.02009 -3.12712 D2 0.87046 0.00046 -0.00606 0.02069 0.01463 0.88508 D3 -1.03444 -0.00120 -0.00627 0.00911 0.00286 -1.03158 D4 0.01614 -0.00095 -0.00836 -0.03625 -0.04478 -0.02863 D5 -2.28955 0.00041 -0.00041 -0.00944 -0.01006 -2.29961 D6 2.08873 -0.00125 -0.00062 -0.02102 -0.02182 2.06691 D7 0.00107 -0.00031 0.00268 -0.02368 -0.02100 -0.01992 D8 3.11822 0.00008 0.00416 0.01163 0.01566 3.13388 D9 -3.12030 -0.00031 -0.00351 0.00908 0.00538 -3.11492 D10 -0.00316 0.00008 -0.00203 0.04439 0.04204 0.03888 D11 -0.76478 0.00053 0.00116 0.00639 0.00756 -0.75722 D12 2.39896 -0.00014 0.00119 -0.02014 -0.01885 2.38011 D13 -3.05565 0.00112 0.00480 0.02635 0.03099 -3.02466 D14 0.10809 0.00045 0.00484 -0.00018 0.00458 0.11267 D15 1.15673 0.00151 -0.00017 0.01680 0.01670 1.17343 D16 -1.96271 0.00085 -0.00013 -0.00973 -0.00971 -1.97242 D17 1.00760 -0.00046 0.00303 0.00533 0.00830 1.01590 D18 -1.03331 -0.00001 0.00232 0.05255 0.05486 -0.97844 D19 3.12866 0.00017 0.00500 0.01047 0.01544 -3.13909 D20 1.08775 0.00062 0.00430 0.05769 0.06200 1.14975 D21 -1.01399 -0.00042 -0.00168 -0.00001 -0.00175 -1.01575 D22 -3.05490 0.00002 -0.00238 0.04721 0.04481 -3.01009 D23 3.08965 0.00048 0.00502 0.01970 0.02480 3.11444 D24 -0.02961 0.00016 0.00362 -0.01231 -0.00879 -0.03841 D25 -0.91188 -0.00001 0.00299 0.00853 0.01140 -0.90049 D26 2.25204 -0.00033 0.00159 -0.02348 -0.02219 2.22985 D27 1.08049 0.00119 0.00338 0.02178 0.02527 1.10576 D28 -2.03877 0.00087 0.00198 -0.01023 -0.00832 -2.04709 D29 0.95883 -0.00023 -0.00601 0.01533 0.00939 0.96822 D30 -2.12616 -0.00036 -0.00581 -0.08059 -0.08633 -2.21249 D31 -3.03126 -0.00080 -0.00925 -0.00063 -0.00990 -3.04116 D32 0.16694 -0.00093 -0.00905 -0.09655 -0.10562 0.06132 D33 -1.06740 -0.00082 -0.00242 0.00903 0.00651 -1.06089 D34 2.13079 -0.00095 -0.00222 -0.08688 -0.08921 2.04159 D35 -0.91381 0.00039 -0.00580 0.00132 -0.00443 -0.91824 D36 -3.06876 0.00066 -0.00222 0.01135 0.00936 -3.05939 D37 1.10724 0.00028 -0.00332 0.00665 0.00353 1.11077 D38 -0.13078 -0.00025 0.00211 -0.01958 -0.01738 -0.14816 D39 2.98820 0.00043 0.00205 0.00744 0.00961 2.99781 D40 2.95175 -0.00006 0.00193 0.08057 0.08243 3.03418 D41 -0.21246 0.00061 0.00186 0.10759 0.10942 -0.10304 D42 -0.03834 -0.00023 -0.01435 0.05722 0.04286 0.00452 D43 3.09513 0.00049 -0.01441 0.05296 0.03855 3.13367 D44 -3.11520 -0.00043 -0.01417 -0.05242 -0.06658 3.10140 D45 0.01827 0.00028 -0.01423 -0.05667 -0.07090 -0.05263 D46 3.13206 0.00011 0.00753 -0.00199 0.00562 3.13768 D47 0.01517 -0.00061 0.00757 -0.03136 -0.02387 -0.00870 D48 3.12287 0.00016 0.00334 0.02088 0.02421 -3.13611 D49 -0.07632 -0.00001 0.00408 -0.00823 -0.00399 -0.08030 D50 1.85586 -0.00020 0.01659 -0.00665 0.00998 1.86584 Item Value Threshold Converged? Maximum Force 0.009929 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.125800 0.001800 NO RMS Displacement 0.030554 0.001200 NO Predicted change in Energy=-1.018819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056187 0.694752 -0.741475 2 6 0 1.446972 0.232860 -0.446434 3 6 0 0.832999 2.648969 0.433554 4 6 0 -0.261806 1.927978 -0.309931 5 1 0 -0.593311 0.040617 -1.311496 6 1 0 -1.214151 2.422167 -0.440988 7 1 0 0.581459 3.675619 0.766273 8 1 0 1.663929 -0.778137 -0.832792 9 6 0 1.350053 1.728505 1.539463 10 6 0 1.796934 0.415136 1.005030 11 6 0 1.419793 2.115076 2.811733 12 6 0 2.434312 -0.517861 1.713171 13 1 0 1.116545 3.094903 3.157249 14 1 0 1.774836 1.481101 3.613341 15 1 0 2.694880 -0.397597 2.756736 16 1 0 2.749394 -1.467705 1.308225 17 16 0 2.537675 1.515761 -1.295798 18 8 0 1.944291 2.856303 -0.477821 19 8 0 2.149564 1.554885 -2.700090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494884 0.000000 3 C 2.408961 2.643657 0.000000 4 C 1.344691 2.410805 1.507049 0.000000 5 H 1.083819 2.224421 3.447182 2.162212 0.000000 6 H 2.165182 3.445964 2.237652 1.080907 2.610557 7 H 3.381536 3.751315 1.108145 2.218910 4.348615 8 H 2.182333 1.103837 3.746883 3.362275 2.448398 9 C 2.818761 2.487998 1.528932 2.461328 3.841042 10 C 2.481666 1.504143 2.499152 2.873364 3.349601 11 C 4.062269 3.762861 2.507011 3.550714 5.035572 12 C 3.626458 2.490445 3.772325 4.164627 4.315902 13 H 4.699483 4.613784 2.774486 3.909336 5.676439 14 H 4.747265 4.259973 3.515966 4.442935 5.651295 15 H 4.515906 3.495003 4.259735 4.853322 5.249261 16 H 4.016324 2.768944 4.624351 4.818342 4.506845 17 S 2.671912 1.885972 2.679690 2.996489 3.461123 18 O 2.882144 2.670349 1.452089 2.399341 3.881047 19 O 2.993030 2.705615 3.570727 3.415664 3.427035 6 7 8 9 10 6 H 0.000000 7 H 2.500567 0.000000 8 H 4.321898 4.854347 0.000000 9 C 3.313381 2.231549 3.465453 0.000000 10 C 3.896892 3.487854 2.195263 1.486694 0.000000 11 C 4.196684 2.705920 4.659704 1.331530 2.509224 12 C 5.157077 4.681341 2.672669 2.500391 1.333491 13 H 4.339589 2.517999 5.587530 2.130446 3.503730 14 H 5.124181 3.787592 4.988442 2.131342 2.817810 15 H 5.784205 5.001958 3.753981 2.794750 2.129628 16 H 5.822417 5.607801 2.497536 3.496768 2.131713 17 S 3.953286 3.569860 2.497954 3.081300 2.655915 18 O 3.188352 2.019000 3.662480 2.386311 2.860044 19 O 4.143706 4.355702 3.027480 4.317774 3.892466 11 12 13 14 15 11 C 0.000000 12 C 3.027944 0.000000 13 H 1.082313 4.107789 0.000000 14 H 1.081922 2.835736 1.801589 0.000000 15 H 2.818227 1.082306 3.853455 2.260478 0.000000 16 H 4.106665 1.079566 5.186760 3.867659 1.801745 17 S 4.298912 3.633208 4.933855 4.968176 4.484271 18 O 3.412576 4.052844 3.735750 4.319433 4.649043 19 O 5.588074 4.884080 6.143876 6.324973 5.821212 16 17 18 19 16 H 0.000000 17 S 3.965707 0.000000 18 O 4.747125 1.678762 0.000000 19 O 5.055931 1.457463 2.583468 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 0.545466 -0.137392 1.716967 2 6 0 0.323541 0.961256 0.727826 3 6 0 -0.393994 -1.455871 -0.066884 4 6 0 0.196356 -1.372923 1.317241 5 1 0 1.004536 0.110388 2.666979 6 1 0 0.292937 -2.280274 1.896677 7 1 0 -0.657220 -2.476829 -0.407971 8 1 0 0.638629 1.952824 1.096567 9 6 0 -1.529560 -0.437015 -0.167153 10 6 0 -1.074839 0.936624 0.174317 11 6 0 -2.754842 -0.774607 -0.564251 12 6 0 -1.806851 2.040755 0.021833 13 1 0 -3.038860 -1.782242 -0.838854 14 1 0 -3.576693 -0.074715 -0.636840 15 1 0 -2.812456 2.036890 -0.378330 16 1 0 -1.460321 3.030639 0.277781 17 16 0 1.362644 0.445615 -0.759208 18 8 0 0.616985 -1.035547 -1.020725 19 8 0 2.729950 0.259111 -0.290282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704735 0.9817812 0.8655077 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 351.4115565424 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.006540 -0.003278 -0.007154 Ang= 1.17 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) = -0.337077260733E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9990 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 0.000775918 0.001291345 0.000471824 2 6 -0.000227790 0.001643434 -0.002830511 3 6 0.000021833 -0.000216481 -0.002697069 4 6 -0.001792204 -0.002319091 0.002824649 5 1 -0.000235335 0.000484145 0.000041512 6 1 0.000667793 -0.000320867 -0.001433098 7 1 0.000140380 -0.000420761 -0.000190671 8 1 0.000108077 -0.000037465 -0.000032817 9 6 0.004865621 0.001433191 -0.002320078 10 6 -0.005316760 0.001260423 0.000201266 11 6 -0.001400621 0.000048493 0.002497509 12 6 0.002648043 -0.001371392 0.002219272 13 1 -0.000248515 -0.000369787 -0.000335836 14 1 0.000422495 0.000005344 -0.000280096 15 1 -0.000169060 -0.000307349 -0.000533821 16 1 -0.000199975 -0.000276367 0.000085641 17 16 0.002162880 -0.003932633 -0.004103166 18 8 -0.002373598 0.004893364 0.005690960 19 8 0.000150817 -0.001487544 0.000724530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005690960 RMS 0.001991748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005874136 RMS 0.000889045 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 23 DE= -7.41D-04 DEPred=-1.02D-03 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 3.1431D+00 9.0787D-01 Trust test= 7.28D-01 RLast= 3.03D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00428 0.00476 0.00748 0.01079 Eigenvalues --- 0.01462 0.01516 0.01823 0.01893 0.03314 Eigenvalues --- 0.04264 0.04658 0.04878 0.06010 0.07053 Eigenvalues --- 0.07333 0.07926 0.09307 0.10297 0.10694 Eigenvalues --- 0.12637 0.13129 0.14422 0.15911 0.16004 Eigenvalues --- 0.16050 0.16767 0.18359 0.20320 0.24080 Eigenvalues --- 0.24915 0.25369 0.27151 0.27875 0.28425 Eigenvalues --- 0.28632 0.29981 0.30247 0.31548 0.31591 Eigenvalues --- 0.31603 0.33005 0.35516 0.36324 0.37232 Eigenvalues --- 0.37258 0.39344 0.66210 0.70891 0.72395 Eigenvalues --- 0.83107 RFO step: Lambda=-9.20166821D-04 EMin= 3.91973323D-03 Quartic linear search produced a step of -0.17919. Iteration 1 RMS(Cart)= 0.02331681 RMS(Int)= 0.00049654 Iteration 2 RMS(Cart)= 0.00061449 RMS(Int)= 0.00029903 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82492 -0.00053 0.00002 -0.00275 -0.00283 2.82209 R2 2.54110 -0.00154 0.00117 -0.00368 -0.00245 2.53865 R3 2.04812 -0.00017 -0.00005 -0.00057 -0.00062 2.04750 R4 2.08595 0.00007 -0.00201 0.00806 0.00605 2.09200 R5 2.84242 0.00122 -0.00112 0.01038 0.00910 2.85152 R6 3.56397 -0.00066 0.00522 -0.02090 -0.01578 3.54819 R7 2.84791 0.00057 0.00020 0.00496 0.00532 2.85323 R8 2.09409 -0.00048 -0.00040 0.00162 0.00121 2.09530 R9 2.88926 0.00005 0.00045 -0.00290 -0.00229 2.88697 R10 2.74405 -0.00155 0.00229 -0.01412 -0.01177 2.73228 R11 2.04262 -0.00056 -0.00086 0.00198 0.00112 2.04374 R12 2.80944 -0.00058 -0.00036 0.00023 -0.00011 2.80933 R13 2.51623 0.00164 0.00135 -0.00069 0.00066 2.51689 R14 2.51993 0.00340 0.00297 0.00219 0.00517 2.52510 R15 2.04528 -0.00037 -0.00013 0.00061 0.00048 2.04575 R16 2.04454 -0.00007 -0.00024 0.00141 0.00117 2.04570 R17 2.04526 -0.00059 -0.00388 0.01338 0.00950 2.05476 R18 2.04008 0.00015 0.00205 -0.00651 -0.00446 2.03562 R19 3.17240 0.00587 -0.00766 0.04704 0.03932 3.21172 R20 2.75421 -0.00078 -0.00349 0.01227 0.00878 2.76299 A1 2.02644 0.00060 0.00094 -0.00634 -0.00574 2.02070 A2 2.06560 0.00020 -0.00267 0.01171 0.00898 2.07458 A3 2.19025 -0.00080 0.00187 -0.00420 -0.00240 2.18785 A4 1.97880 0.00026 0.00066 -0.00088 -0.00021 1.97859 A5 1.94924 -0.00088 -0.00104 0.00273 0.00134 1.95058 A6 1.81212 0.00100 -0.00055 0.00124 0.00077 1.81289 A7 1.98561 0.00011 0.00465 -0.02608 -0.02128 1.96433 A8 1.93021 -0.00070 -0.00340 0.01267 0.00935 1.93956 A9 1.79015 0.00029 -0.00124 0.01519 0.01383 1.80398 A10 2.01137 0.00015 0.00253 -0.01504 -0.01254 1.99883 A11 1.89072 -0.00038 -0.00058 0.00942 0.00888 1.89960 A12 1.89087 0.00084 0.00076 0.00609 0.00681 1.89768 A13 2.00132 -0.00001 0.00058 -0.00502 -0.00439 1.99693 A14 1.80275 -0.00049 -0.00154 0.00845 0.00693 1.80968 A15 1.85576 -0.00006 -0.00220 -0.00252 -0.00475 1.85101 A16 2.01008 0.00010 -0.00038 0.00326 0.00178 2.01186 A17 2.20030 -0.00079 0.00146 -0.00592 -0.00565 2.19465 A18 2.07275 0.00070 -0.00112 0.00355 0.00120 2.07395 A19 1.95355 -0.00002 0.00004 0.00006 -0.00120 1.95235 A20 2.13419 0.00032 -0.00031 0.00319 0.00192 2.13611 A21 2.19470 -0.00027 0.00013 -0.00046 -0.00127 2.19343 A22 1.96493 0.00022 0.00143 0.00005 0.00079 1.96572 A23 2.13989 0.00000 -0.00013 -0.00258 -0.00258 2.13731 A24 2.17836 -0.00022 -0.00134 0.00264 0.00143 2.17979 A25 2.15698 -0.00022 0.00059 -0.00181 -0.00136 2.15562 A26 2.15916 -0.00014 0.00104 -0.00278 -0.00190 2.15727 A27 1.96698 0.00036 -0.00162 0.00491 0.00314 1.97012 A28 2.15240 0.00024 0.00218 -0.00105 0.00114 2.15354 A29 1.97053 -0.00019 0.00446 -0.01309 -0.00863 1.96190 A30 1.69041 -0.00109 0.00015 -0.00409 -0.00439 1.68603 A31 1.87359 -0.00125 -0.00457 0.00790 0.00348 1.87707 A32 1.93255 0.00114 0.00885 -0.00127 0.00768 1.94023 A33 2.05139 -0.00044 0.00275 -0.01103 -0.00848 2.04291 A34 4.12293 0.00005 0.00664 -0.01414 -0.00750 4.11543 A35 3.14708 -0.00029 -0.00434 -0.02125 -0.02559 3.12148 D1 -3.12712 -0.00049 0.00360 -0.06210 -0.05867 3.09740 D2 0.88508 -0.00007 -0.00262 -0.02719 -0.03003 0.85506 D3 -1.03158 -0.00056 -0.00051 -0.04640 -0.04691 -1.07849 D4 -0.02863 -0.00035 0.00802 -0.03424 -0.02618 -0.05482 D5 -2.29961 0.00007 0.00180 0.00067 0.00246 -2.29716 D6 2.06691 -0.00042 0.00391 -0.01853 -0.01443 2.05248 D7 -0.01992 0.00034 0.00376 0.05749 0.06110 0.04118 D8 3.13388 -0.00049 -0.00281 -0.02909 -0.03173 3.10215 D9 -3.11492 0.00015 -0.00096 0.02694 0.02591 -3.08901 D10 0.03888 -0.00067 -0.00753 -0.05965 -0.06692 -0.02804 D11 -0.75722 -0.00060 -0.00135 -0.04990 -0.05117 -0.80839 D12 2.38011 -0.00020 0.00338 -0.02243 -0.01902 2.36109 D13 -3.02466 -0.00026 -0.00555 -0.02802 -0.03361 -3.05827 D14 0.11267 0.00014 -0.00082 -0.00055 -0.00146 0.11121 D15 1.17343 0.00035 -0.00299 -0.03970 -0.04264 1.13079 D16 -1.97242 0.00075 0.00174 -0.01223 -0.01049 -1.98291 D17 1.01590 -0.00053 -0.00149 -0.00484 -0.00643 1.00947 D18 -0.97844 -0.00099 -0.00983 -0.00399 -0.01395 -0.99240 D19 -3.13909 0.00001 -0.00277 0.00150 -0.00126 -3.14035 D20 1.14975 -0.00045 -0.01111 0.00234 -0.00877 1.14097 D21 -1.01575 -0.00005 0.00031 -0.01414 -0.01360 -1.02935 D22 -3.01009 -0.00051 -0.00803 -0.01330 -0.02112 -3.03122 D23 3.11444 -0.00029 -0.00444 -0.02108 -0.02561 3.08883 D24 -0.03841 0.00046 0.00158 0.05868 0.06033 0.02192 D25 -0.90049 -0.00050 -0.00204 -0.03205 -0.03412 -0.93461 D26 2.22985 0.00025 0.00398 0.04772 0.05182 2.28167 D27 1.10576 -0.00033 -0.00453 -0.02695 -0.03146 1.07430 D28 -2.04709 0.00041 0.00149 0.05281 0.05448 -1.99261 D29 0.96822 -0.00055 -0.00168 -0.04629 -0.04803 0.92020 D30 -2.21249 0.00053 0.01547 0.02736 0.04284 -2.16965 D31 -3.04116 -0.00067 0.00177 -0.06278 -0.06104 -3.10220 D32 0.06132 0.00040 0.01893 0.01087 0.02983 0.09114 D33 -1.06089 -0.00130 -0.00117 -0.05669 -0.05786 -1.11875 D34 2.04159 -0.00023 0.01599 0.01696 0.03301 2.07460 D35 -0.91824 0.00047 0.00079 -0.02219 -0.02148 -0.93973 D36 -3.05939 0.00014 -0.00168 -0.01231 -0.01406 -3.07346 D37 1.11077 0.00041 -0.00063 -0.00956 -0.01027 1.10050 D38 -0.14816 0.00086 0.00312 0.07369 0.07676 -0.07140 D39 2.99781 0.00045 -0.00172 0.04552 0.04370 3.04150 D40 3.03418 -0.00027 -0.01477 -0.00313 -0.01779 3.01639 D41 -0.10304 -0.00068 -0.01961 -0.03130 -0.05085 -0.15389 D42 0.00452 -0.00036 -0.00768 -0.06297 -0.07066 -0.06614 D43 3.13367 -0.00025 -0.00691 -0.02939 -0.03631 3.09736 D44 3.10140 0.00088 0.01193 0.02124 0.03318 3.13458 D45 -0.05263 0.00099 0.01270 0.05482 0.06753 0.01490 D46 3.13768 -0.00038 -0.00101 0.00190 0.00089 3.13857 D47 -0.00870 0.00008 0.00428 0.03278 0.03706 0.02836 D48 -3.13611 -0.00029 -0.00434 -0.02125 -0.02559 3.12148 D49 -0.08030 0.00020 0.00071 0.03070 0.03133 -0.04897 D50 1.86584 -0.00136 -0.00179 0.03722 0.03531 1.90115 Item Value Threshold Converged? Maximum Force 0.005874 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.076066 0.001800 NO RMS Displacement 0.023302 0.001200 NO Predicted change in Energy=-5.305636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065526 0.695911 -0.757196 2 6 0 1.457013 0.246911 -0.453278 3 6 0 0.824967 2.648064 0.438031 4 6 0 -0.274650 1.905869 -0.282860 5 1 0 -0.578738 0.046178 -1.337476 6 1 0 -1.223806 2.400857 -0.436908 7 1 0 0.546819 3.666087 0.778133 8 1 0 1.680299 -0.772119 -0.823757 9 6 0 1.390305 1.748100 1.535478 10 6 0 1.793512 0.418084 1.007691 11 6 0 1.439458 2.124588 2.812094 12 6 0 2.417493 -0.528026 1.715520 13 1 0 1.142129 3.106562 3.157448 14 1 0 1.798979 1.488520 3.610877 15 1 0 2.669625 -0.419692 2.767655 16 1 0 2.709263 -1.486536 1.319920 17 16 0 2.538215 1.527066 -1.300425 18 8 0 1.911433 2.881327 -0.487005 19 8 0 2.172714 1.545580 -2.715993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493386 0.000000 3 C 2.411684 2.638077 0.000000 4 C 1.343396 2.404130 1.509866 0.000000 5 H 1.083492 2.228538 3.448569 2.159430 0.000000 6 H 2.161435 3.438974 2.241450 1.081499 2.602240 7 H 3.377991 3.746411 1.108786 2.213342 4.341246 8 H 2.183354 1.107038 3.744510 3.359467 2.456983 9 C 2.849297 2.492623 1.527721 2.470490 3.876537 10 C 2.485548 1.508960 2.497079 2.855928 3.356440 11 C 4.082724 3.766780 2.507548 3.544679 5.060814 12 C 3.625479 2.495342 3.775667 4.143067 4.316005 13 H 4.721732 4.616720 2.775976 3.909559 5.703655 14 H 4.765832 4.263319 3.515707 4.431175 5.676274 15 H 4.522220 3.505595 4.270953 4.835560 5.255568 16 H 4.008345 2.777984 4.628522 4.793856 4.496878 17 S 2.664602 1.877619 2.685904 3.015151 3.451057 18 O 2.873399 2.673534 1.445860 2.402530 3.868116 19 O 2.999844 2.705300 3.602743 3.469803 3.423302 6 7 8 9 10 6 H 0.000000 7 H 2.492437 0.000000 8 H 4.318710 4.852680 0.000000 9 C 3.339157 2.227939 3.464332 0.000000 10 C 3.888761 3.486613 2.187145 1.486634 0.000000 11 C 4.210143 2.703705 4.654925 1.331881 2.508662 12 C 5.144935 4.687078 2.655365 2.503654 1.336225 13 H 4.360626 2.515672 5.584245 2.130210 3.503380 14 H 5.133629 3.786046 4.979012 2.131122 2.814684 15 H 5.777847 5.015785 3.741819 2.802543 2.137034 16 H 5.802352 5.614198 2.482842 3.499855 2.136273 17 S 3.957521 3.586289 2.499897 3.067393 2.666800 18 O 3.172236 2.019553 3.676207 2.376177 2.883677 19 O 4.178765 4.398750 3.032286 4.327607 3.909075 11 12 13 14 15 11 C 0.000000 12 C 3.032390 0.000000 13 H 1.082565 4.112899 0.000000 14 H 1.082540 2.835735 1.804192 0.000000 15 H 2.826420 1.087334 3.862596 2.260602 0.000000 16 H 4.108431 1.077205 5.189313 3.863685 1.798795 17 S 4.298501 3.651561 4.931176 4.966774 4.511808 18 O 3.417524 4.090343 3.731568 4.329573 4.697276 19 O 5.606484 4.898782 6.164096 6.338156 5.846333 16 17 18 19 16 H 0.000000 17 S 3.997156 0.000000 18 O 4.793719 1.699568 0.000000 19 O 5.076436 1.462110 2.611680 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 0.558694 -0.110550 1.714781 2 6 0 0.331287 0.965227 0.704240 3 6 0 -0.404430 -1.456625 -0.039270 4 6 0 0.161188 -1.342612 1.355998 5 1 0 1.028998 0.147151 2.656247 6 1 0 0.279157 -2.241331 1.945936 7 1 0 -0.679638 -2.487310 -0.341518 8 1 0 0.632171 1.970268 1.057643 9 6 0 -1.524119 -0.430274 -0.203072 10 6 0 -1.078472 0.938915 0.166796 11 6 0 -2.756747 -0.772208 -0.574038 12 6 0 -1.810305 2.047062 0.018712 13 1 0 -3.041725 -1.781497 -0.842497 14 1 0 -3.574316 -0.067620 -0.657883 15 1 0 -2.826020 2.045941 -0.369382 16 1 0 -1.473908 3.034886 0.285940 17 16 0 1.366559 0.427077 -0.766834 18 8 0 0.621244 -1.084272 -0.987879 19 8 0 2.744725 0.273357 -0.303373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649218 0.9766661 0.8613556 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 350.9998402141 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007445 0.000666 0.001169 Ang= 0.87 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) = -0.337070054723E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9990 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 -0.000899259 -0.000379075 0.004590127 2 6 0.000429746 -0.002344247 -0.000398272 3 6 -0.000260669 0.000149278 -0.000537396 4 6 0.000839492 0.002096953 -0.003096804 5 1 0.000270260 0.000144788 -0.000364983 6 1 0.000254779 -0.000848241 0.000877157 7 1 0.000648290 -0.000064270 -0.000345018 8 1 -0.000045858 0.001278604 -0.001018082 9 6 -0.004564857 -0.003803118 -0.000214622 10 6 0.001922624 0.001579473 -0.000883428 11 6 0.002159462 0.001097592 0.001647235 12 6 -0.000926094 0.001313801 0.003572661 13 1 -0.000572194 -0.000710953 -0.000184660 14 1 0.000036258 0.000278175 -0.000366625 15 1 -0.000440764 0.000313414 -0.003128017 16 1 0.000090362 -0.000727514 -0.000908113 17 16 0.000285476 0.001006729 -0.004456020 18 8 0.000273244 0.000408031 -0.000567146 19 8 0.000499702 -0.000789420 0.005782008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005782008 RMS 0.001789421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005732866 RMS 0.000860701 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= 7.21D-07 DEPred=-5.31D-04 R=-1.36D-03 Trust test=-1.36D-03 RLast= 2.86D-01 DXMaxT set to 9.34D-01 ITU= -1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00386 0.00427 0.00472 0.01057 0.01330 Eigenvalues --- 0.01495 0.01629 0.01810 0.02010 0.03200 Eigenvalues --- 0.04426 0.04764 0.04914 0.06004 0.07050 Eigenvalues --- 0.07324 0.07859 0.09276 0.10384 0.10622 Eigenvalues --- 0.12583 0.13166 0.14319 0.15871 0.16003 Eigenvalues --- 0.16007 0.16739 0.18336 0.20335 0.21641 Eigenvalues --- 0.24879 0.25267 0.27148 0.27838 0.28449 Eigenvalues --- 0.28539 0.29924 0.30243 0.31552 0.31591 Eigenvalues --- 0.31626 0.32570 0.36007 0.36444 0.37239 Eigenvalues --- 0.37252 0.38982 0.65559 0.71039 0.72331 Eigenvalues --- 0.84292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.75424361D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50072 0.49928 Iteration 1 RMS(Cart)= 0.01153787 RMS(Int)= 0.00016231 Iteration 2 RMS(Cart)= 0.00015724 RMS(Int)= 0.00009904 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82209 -0.00025 0.00141 -0.00065 0.00081 2.82290 R2 2.53865 -0.00055 0.00122 -0.00028 0.00095 2.53960 R3 2.04750 -0.00005 0.00031 -0.00009 0.00022 2.04772 R4 2.09200 -0.00085 -0.00302 -0.00071 -0.00373 2.08827 R5 2.85152 -0.00117 -0.00455 0.00039 -0.00410 2.84742 R6 3.54819 0.00000 0.00788 0.00357 0.01148 3.55967 R7 2.85323 -0.00083 -0.00266 -0.00024 -0.00293 2.85030 R8 2.09530 -0.00033 -0.00061 -0.00089 -0.00150 2.09381 R9 2.88697 0.00059 0.00114 0.00211 0.00317 2.89014 R10 2.73228 0.00060 0.00588 -0.00276 0.00311 2.73539 R11 2.04374 -0.00074 -0.00056 -0.00146 -0.00202 2.04172 R12 2.80933 -0.00126 0.00006 -0.00206 -0.00206 2.80727 R13 2.51689 0.00130 -0.00033 0.00266 0.00232 2.51922 R14 2.52510 -0.00148 -0.00258 0.00280 0.00022 2.52532 R15 2.04575 -0.00055 -0.00024 -0.00090 -0.00114 2.04461 R16 2.04570 -0.00042 -0.00058 -0.00036 -0.00094 2.04476 R17 2.05476 -0.00310 -0.00474 -0.00403 -0.00878 2.04598 R18 2.03562 0.00101 0.00223 0.00153 0.00376 2.03938 R19 3.21172 -0.00011 -0.01963 0.00620 -0.01339 3.19832 R20 2.76299 -0.00573 -0.00438 -0.00305 -0.00744 2.75555 A1 2.02070 0.00058 0.00287 0.00186 0.00459 2.02529 A2 2.07458 -0.00041 -0.00449 -0.00014 -0.00470 2.06988 A3 2.18785 -0.00017 0.00120 -0.00190 -0.00078 2.18707 A4 1.97859 0.00024 0.00010 0.00073 0.00091 1.97950 A5 1.95058 -0.00100 -0.00067 -0.00587 -0.00640 1.94417 A6 1.81289 0.00044 -0.00039 0.00666 0.00617 1.81906 A7 1.96433 0.00076 0.01062 0.00266 0.01319 1.97752 A8 1.93956 -0.00043 -0.00467 -0.00424 -0.00891 1.93065 A9 1.80398 -0.00008 -0.00691 0.00019 -0.00662 1.79736 A10 1.99883 0.00019 0.00626 0.00004 0.00636 2.00519 A11 1.89960 -0.00074 -0.00443 0.00099 -0.00348 1.89612 A12 1.89768 0.00042 -0.00340 0.00195 -0.00149 1.89620 A13 1.99693 0.00036 0.00219 0.00019 0.00235 1.99928 A14 1.80968 -0.00044 -0.00346 -0.00207 -0.00553 1.80415 A15 1.85101 0.00027 0.00237 -0.00124 0.00117 1.85218 A16 2.01186 -0.00020 -0.00089 -0.00151 -0.00224 2.00962 A17 2.19465 -0.00003 0.00282 -0.00125 0.00191 2.19656 A18 2.07395 0.00028 -0.00060 0.00286 0.00260 2.07655 A19 1.95235 -0.00011 0.00060 0.00018 0.00120 1.95355 A20 2.13611 0.00039 -0.00096 0.00090 0.00033 2.13645 A21 2.19343 -0.00023 0.00064 -0.00133 -0.00031 2.19312 A22 1.96572 0.00061 -0.00039 0.00013 -0.00015 1.96557 A23 2.13731 -0.00021 0.00129 0.00048 0.00166 2.13897 A24 2.17979 -0.00039 -0.00071 -0.00034 -0.00115 2.17864 A25 2.15562 -0.00013 0.00068 -0.00071 0.00001 2.15562 A26 2.15727 0.00002 0.00095 -0.00015 0.00083 2.15810 A27 1.97012 0.00011 -0.00157 0.00087 -0.00066 1.96946 A28 2.15354 -0.00022 -0.00057 0.00110 0.00053 2.15407 A29 1.96190 0.00071 0.00431 0.00155 0.00586 1.96776 A30 1.68603 0.00023 0.00219 -0.00223 0.00006 1.68609 A31 1.87707 -0.00164 -0.00174 -0.01108 -0.01284 1.86423 A32 1.94023 -0.00009 -0.00384 0.01207 0.00816 1.94840 A33 2.04291 -0.00034 0.00423 0.00013 0.00440 2.04730 A34 4.11543 0.00049 0.00374 0.00265 0.00639 4.12182 A35 3.12148 0.00003 0.01278 0.00626 0.01903 3.14052 D1 3.09740 0.00117 0.02929 0.01274 0.04210 3.13950 D2 0.85506 0.00079 0.01499 0.01355 0.02864 0.88370 D3 -1.07849 0.00107 0.02342 0.01230 0.03576 -1.04273 D4 -0.05482 0.00025 0.01307 -0.00450 0.00857 -0.04624 D5 -2.29716 -0.00013 -0.00123 -0.00370 -0.00489 -2.30205 D6 2.05248 0.00015 0.00720 -0.00494 0.00222 2.05470 D7 0.04118 -0.00085 -0.03051 -0.01448 -0.04494 -0.00376 D8 3.10215 -0.00012 0.01584 -0.01283 0.00290 3.10504 D9 -3.08901 0.00015 -0.01294 0.00402 -0.00884 -3.09785 D10 -0.02804 0.00087 0.03341 0.00567 0.03900 0.01096 D11 -0.80839 0.00030 0.02555 -0.00614 0.01943 -0.78896 D12 2.36109 -0.00006 0.00950 -0.01628 -0.00678 2.35430 D13 -3.05827 0.00018 0.01678 -0.00437 0.01247 -3.04581 D14 0.11121 -0.00017 0.00073 -0.01450 -0.01375 0.09746 D15 1.13079 0.00036 0.02129 -0.00078 0.02052 1.15131 D16 -1.98291 0.00000 0.00524 -0.01091 -0.00569 -1.98861 D17 1.00947 -0.00089 0.00321 -0.00443 -0.00124 1.00823 D18 -0.99240 -0.00044 0.00697 -0.01360 -0.00662 -0.99901 D19 -3.14035 -0.00056 0.00063 -0.00175 -0.00118 -3.14153 D20 1.14097 -0.00011 0.00438 -0.01092 -0.00655 1.13442 D21 -1.02935 0.00007 0.00679 -0.00064 0.00605 -1.02330 D22 -3.03122 0.00053 0.01055 -0.00981 0.00068 -3.03054 D23 3.08883 0.00028 0.01279 0.00781 0.02060 3.10943 D24 0.02192 -0.00038 -0.03012 0.00646 -0.02371 -0.00179 D25 -0.93461 0.00028 0.01704 0.00897 0.02599 -0.90862 D26 2.28167 -0.00037 -0.02587 0.00762 -0.01832 2.26335 D27 1.07430 0.00044 0.01571 0.00907 0.02474 1.09904 D28 -1.99261 -0.00022 -0.02720 0.00773 -0.01957 -2.01218 D29 0.92020 0.00083 0.02398 -0.00167 0.02226 0.94246 D30 -2.16965 -0.00009 -0.02139 0.00355 -0.01792 -2.18756 D31 -3.10220 0.00074 0.03048 -0.00060 0.02987 -3.07233 D32 0.09114 -0.00018 -0.01489 0.00462 -0.01031 0.08083 D33 -1.11875 0.00056 0.02889 -0.00378 0.02510 -1.09365 D34 2.07460 -0.00036 -0.01648 0.00144 -0.01508 2.05952 D35 -0.93973 -0.00010 0.01073 -0.00075 0.01005 -0.92968 D36 -3.07346 -0.00029 0.00702 -0.00063 0.00642 -3.06704 D37 1.10050 -0.00061 0.00513 0.00071 0.00587 1.10637 D38 -0.07140 -0.00067 -0.03832 0.00294 -0.03537 -0.10677 D39 3.04150 -0.00030 -0.02182 0.01338 -0.00840 3.03310 D40 3.01639 0.00031 0.00888 -0.00240 0.00640 3.02280 D41 -0.15389 0.00068 0.02539 0.00804 0.03337 -0.12051 D42 -0.06614 0.00116 0.03528 0.01154 0.04681 -0.01933 D43 3.09736 0.00068 0.01813 0.01030 0.02842 3.12578 D44 3.13458 0.00010 -0.01657 0.01744 0.00089 3.13547 D45 0.01490 -0.00037 -0.03372 0.01620 -0.01751 -0.00260 D46 3.13857 -0.00020 -0.00044 -0.00427 -0.00470 3.13387 D47 0.02836 -0.00062 -0.01851 -0.01568 -0.03420 -0.00584 D48 3.12148 0.00003 0.01278 0.00626 0.01903 3.14052 D49 -0.04897 0.00013 -0.01564 0.00009 -0.01553 -0.06450 D50 1.90115 -0.00160 -0.01763 -0.00985 -0.02747 1.87368 Item Value Threshold Converged? Maximum Force 0.005733 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.047195 0.001800 NO RMS Displacement 0.011534 0.001200 NO Predicted change in Energy=-3.324090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060481 0.693188 -0.740921 2 6 0 1.455487 0.243841 -0.451898 3 6 0 0.827951 2.650589 0.435142 4 6 0 -0.268968 1.917827 -0.296184 5 1 0 -0.585326 0.041542 -1.317544 6 1 0 -1.219028 2.410521 -0.444398 7 1 0 0.562172 3.672143 0.771953 8 1 0 1.678932 -0.768528 -0.834453 9 6 0 1.374013 1.740400 1.536243 10 6 0 1.798998 0.419949 1.004604 11 6 0 1.431855 2.119197 2.813096 12 6 0 2.420675 -0.525053 1.716152 13 1 0 1.117155 3.093876 3.161820 14 1 0 1.800881 1.486987 3.609931 15 1 0 2.680291 -0.410755 2.761020 16 1 0 2.716928 -1.482073 1.314894 17 16 0 2.540752 1.528251 -1.300896 18 8 0 1.925357 2.875312 -0.481628 19 8 0 2.161953 1.536115 -2.708987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493817 0.000000 3 C 2.409057 2.640658 0.000000 4 C 1.343900 2.408364 1.508314 0.000000 5 H 1.083606 2.226025 3.446213 2.159560 0.000000 6 H 2.162013 3.442032 2.240836 1.080430 2.603079 7 H 3.378558 3.748209 1.107995 2.215702 4.343271 8 H 2.182829 1.105064 3.745183 3.361629 2.452846 9 C 2.829752 2.489785 1.529396 2.467520 3.856064 10 C 2.478702 1.506789 2.498594 2.865688 3.349711 11 C 4.067580 3.765329 2.510327 3.549784 5.044586 12 C 3.618265 2.494640 3.776567 4.153473 4.308177 13 H 4.702260 4.614772 2.777573 3.906689 5.681538 14 H 4.752791 4.261826 3.518500 4.441579 5.662446 15 H 4.510620 3.500212 4.267633 4.844266 5.244379 16 H 4.001855 2.773367 4.628292 4.803172 4.489545 17 S 2.676312 1.883695 2.684616 3.009277 3.461639 18 O 2.882128 2.673256 1.447504 2.401297 3.877181 19 O 2.999999 2.695091 3.592654 3.446259 3.423070 6 7 8 9 10 6 H 0.000000 7 H 2.498774 0.000000 8 H 4.319336 4.852551 0.000000 9 C 3.331045 2.230438 3.465241 0.000000 10 C 3.894928 3.487209 2.192949 1.485545 0.000000 11 C 4.209907 2.708183 4.658821 1.333111 2.508561 12 C 5.151020 4.686363 2.667405 2.502028 1.336343 13 H 4.350808 2.520687 5.586050 2.130815 3.502624 14 H 5.139099 3.789911 4.985455 2.132279 2.815368 15 H 5.782645 5.011274 3.749420 2.798912 2.133482 16 H 5.808540 5.612815 2.491239 3.498106 2.134611 17 S 3.955747 3.578793 2.497098 3.075004 2.663431 18 O 3.178769 2.016105 3.669166 2.379876 2.872918 19 O 4.162209 4.386212 3.009746 4.322564 3.894653 11 12 13 14 15 11 C 0.000000 12 C 3.028714 0.000000 13 H 1.081963 4.109229 0.000000 14 H 1.082042 2.831757 1.802880 0.000000 15 H 2.821694 1.082688 3.858299 2.257307 0.000000 16 H 4.106722 1.079194 5.187457 3.862855 1.800096 17 S 4.301605 3.651446 4.938992 4.966421 4.503152 18 O 3.416206 4.078978 3.738405 4.322475 4.677919 19 O 5.600574 4.888477 6.163164 6.329416 5.829233 16 17 18 19 16 H 0.000000 17 S 3.991922 0.000000 18 O 4.779213 1.692479 0.000000 19 O 5.060541 1.458174 2.609704 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 0.541994 -0.119298 1.718025 2 6 0 0.330759 0.963216 0.710538 3 6 0 -0.400886 -1.457613 -0.049303 4 6 0 0.175459 -1.356010 1.340846 5 1 0 1.008050 0.135089 2.662631 6 1 0 0.286561 -2.255829 1.928477 7 1 0 -0.671960 -2.483617 -0.367872 8 1 0 0.644596 1.961359 1.066043 9 6 0 -1.525954 -0.430986 -0.188265 10 6 0 -1.073327 0.939296 0.164294 11 6 0 -2.757926 -0.768334 -0.569876 12 6 0 -1.808244 2.046215 0.021330 13 1 0 -3.048705 -1.778943 -0.824359 14 1 0 -3.572024 -0.061421 -0.661162 15 1 0 -2.815441 2.046095 -0.375869 16 1 0 -1.465314 3.033912 0.288751 17 16 0 1.368992 0.428857 -0.767583 18 8 0 0.617446 -1.069387 -1.001956 19 8 0 2.737443 0.274729 -0.288150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657925 0.9784046 0.8627977 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 351.1469854506 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002524 0.000208 0.000017 Ang= -0.29 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) = -0.340523684578E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9990 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 0.000460928 0.001103793 0.000338439 2 6 0.000581781 -0.000222673 -0.000224678 3 6 -0.000186162 -0.000224776 -0.000901442 4 6 -0.000069539 -0.000591959 0.000407694 5 1 -0.000131166 -0.000012828 0.000132167 6 1 0.000178124 -0.000341838 -0.000028101 7 1 0.000182230 -0.000045559 0.000016093 8 1 -0.000024605 0.000420620 -0.000400021 9 6 -0.000285812 -0.000159178 0.000325233 10 6 -0.000762965 -0.000461102 0.000569237 11 6 0.000245194 0.000144567 0.000084655 12 6 0.000464665 0.000968309 0.000527992 13 1 -0.000133377 -0.000282808 -0.000253294 14 1 0.000024743 0.000045686 -0.000308044 15 1 -0.000350822 0.000000661 -0.000892863 16 1 -0.000151140 -0.000174648 -0.000210058 17 16 -0.000292366 -0.001467486 -0.001843964 18 8 0.000004445 0.001527076 0.000778268 19 8 0.000245844 -0.000225857 0.001882686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882686 RMS 0.000597107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001883105 RMS 0.000338674 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -3.45D-04 DEPred=-3.32D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.5715D+00 4.7324D-01 Trust test= 1.04D+00 RLast= 1.58D-01 DXMaxT set to 9.34D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00394 0.00452 0.00477 0.01063 0.01404 Eigenvalues --- 0.01509 0.01765 0.01835 0.02153 0.03378 Eigenvalues --- 0.04433 0.04744 0.04933 0.06008 0.06975 Eigenvalues --- 0.07448 0.07831 0.09213 0.10630 0.10736 Eigenvalues --- 0.12398 0.13009 0.14113 0.15907 0.16000 Eigenvalues --- 0.16042 0.16774 0.18380 0.20337 0.21278 Eigenvalues --- 0.24937 0.25329 0.27102 0.27779 0.28186 Eigenvalues --- 0.28595 0.30015 0.30375 0.31517 0.31557 Eigenvalues --- 0.31618 0.32002 0.35117 0.36296 0.37221 Eigenvalues --- 0.37248 0.38287 0.66173 0.70890 0.73222 Eigenvalues --- 0.81641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-2.42322425D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94228 -0.00570 0.06341 Iteration 1 RMS(Cart)= 0.00728357 RMS(Int)= 0.00005345 Iteration 2 RMS(Cart)= 0.00008583 RMS(Int)= 0.00002692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82290 -0.00031 0.00013 0.00005 0.00019 2.82309 R2 2.53960 -0.00080 0.00010 -0.00185 -0.00175 2.53786 R3 2.04772 0.00002 0.00003 0.00005 0.00007 2.04779 R4 2.08827 -0.00025 -0.00017 -0.00063 -0.00080 2.08747 R5 2.84742 -0.00026 -0.00034 0.00080 0.00048 2.84790 R6 3.55967 -0.00085 0.00034 -0.00325 -0.00292 3.55675 R7 2.85030 -0.00026 -0.00017 -0.00028 -0.00046 2.84984 R8 2.09381 -0.00008 0.00001 -0.00025 -0.00024 2.09357 R9 2.89014 -0.00012 -0.00004 0.00095 0.00090 2.89104 R10 2.73539 0.00011 0.00057 -0.00154 -0.00098 2.73441 R11 2.04172 -0.00031 0.00005 -0.00132 -0.00127 2.04045 R12 2.80727 -0.00031 0.00013 -0.00107 -0.00092 2.80635 R13 2.51922 -0.00048 -0.00018 -0.00143 -0.00161 2.51761 R14 2.52532 -0.00089 -0.00034 -0.00022 -0.00056 2.52476 R15 2.04461 -0.00030 0.00004 -0.00108 -0.00105 2.04356 R16 2.04476 -0.00025 -0.00002 -0.00081 -0.00083 2.04393 R17 2.04598 -0.00095 -0.00010 -0.00390 -0.00399 2.04199 R18 2.03938 0.00019 0.00007 0.00143 0.00150 2.04088 R19 3.19832 0.00120 -0.00172 0.00781 0.00607 3.20440 R20 2.75555 -0.00188 -0.00013 -0.00328 -0.00341 2.75214 A1 2.02529 0.00035 0.00010 0.00181 0.00187 2.02717 A2 2.06988 -0.00007 -0.00030 0.00039 0.00003 2.06991 A3 2.18707 -0.00027 0.00020 -0.00143 -0.00130 2.18577 A4 1.97950 0.00012 -0.00004 0.00116 0.00113 1.98062 A5 1.94417 -0.00045 0.00028 -0.00621 -0.00590 1.93827 A6 1.81906 0.00015 -0.00040 0.00299 0.00259 1.82164 A7 1.97752 0.00032 0.00059 0.00428 0.00485 1.98238 A8 1.93065 -0.00029 -0.00008 -0.00486 -0.00495 1.92570 A9 1.79736 0.00013 -0.00049 0.00254 0.00206 1.79942 A10 2.00519 0.00021 0.00043 0.00126 0.00169 2.00687 A11 1.89612 -0.00043 -0.00036 -0.00387 -0.00424 1.89189 A12 1.89620 0.00038 -0.00035 0.00597 0.00563 1.90182 A13 1.99928 0.00000 0.00014 -0.00052 -0.00038 1.99890 A14 1.80415 -0.00023 -0.00012 -0.00218 -0.00231 1.80185 A15 1.85218 0.00011 0.00023 -0.00004 0.00021 1.85239 A16 2.00962 0.00005 0.00002 -0.00043 -0.00041 2.00922 A17 2.19656 -0.00026 0.00025 -0.00195 -0.00170 2.19486 A18 2.07655 0.00021 -0.00023 0.00251 0.00229 2.07884 A19 1.95355 0.00007 0.00001 0.00058 0.00061 1.95416 A20 2.13645 -0.00003 -0.00014 0.00004 -0.00017 2.13628 A21 2.19312 -0.00003 0.00010 -0.00044 -0.00041 2.19272 A22 1.96557 0.00009 -0.00004 0.00066 0.00059 1.96616 A23 2.13897 -0.00010 0.00007 -0.00053 -0.00062 2.13835 A24 2.17864 0.00000 -0.00002 -0.00017 -0.00036 2.17828 A25 2.15562 -0.00015 0.00009 -0.00118 -0.00109 2.15453 A26 2.15810 -0.00010 0.00007 -0.00049 -0.00042 2.15768 A27 1.96946 0.00025 -0.00016 0.00169 0.00152 1.97098 A28 2.15407 -0.00006 -0.00010 0.00040 0.00030 2.15436 A29 1.96776 0.00023 0.00021 0.00140 0.00160 1.96936 A30 1.68609 0.00021 0.00027 0.00115 0.00142 1.68750 A31 1.86423 -0.00046 0.00052 -0.00206 -0.00154 1.86269 A32 1.94840 -0.00006 -0.00096 -0.00215 -0.00311 1.94529 A33 2.04730 -0.00063 0.00028 -0.00311 -0.00283 2.04447 A34 4.12182 0.00017 0.00011 0.00179 0.00190 4.12373 A35 3.14052 -0.00014 0.00052 -0.01589 -0.01537 3.12515 D1 3.13950 0.00016 0.00129 0.00263 0.00393 -3.13975 D2 0.88370 0.00001 0.00025 0.00115 0.00142 0.88512 D3 -1.04273 -0.00003 0.00091 -0.00071 0.00019 -1.04254 D4 -0.04624 0.00023 0.00117 0.02066 0.02183 -0.02441 D5 -2.30205 0.00008 0.00013 0.01918 0.01932 -2.28273 D6 2.05470 0.00004 0.00079 0.01731 0.01809 2.07280 D7 -0.00376 0.00016 -0.00128 0.00562 0.00435 0.00058 D8 3.10504 0.00006 0.00185 0.01002 0.01185 3.11690 D9 -3.09785 0.00008 -0.00113 -0.01383 -0.01494 -3.11279 D10 0.01096 -0.00003 0.00199 -0.00943 -0.00744 0.00352 D11 -0.78896 0.00000 0.00212 -0.00878 -0.00666 -0.79562 D12 2.35430 0.00014 0.00160 0.01879 0.02038 2.37469 D13 -3.04581 -0.00005 0.00141 -0.00862 -0.00720 -3.05301 D14 0.09746 0.00009 0.00089 0.01895 0.01985 0.11730 D15 1.15131 0.00006 0.00152 -0.00654 -0.00501 1.14630 D16 -1.98861 0.00020 0.00099 0.02103 0.02203 -1.96657 D17 1.00823 -0.00030 0.00048 -0.00424 -0.00375 1.00448 D18 -0.99901 -0.00019 0.00127 -0.00181 -0.00053 -0.99954 D19 -3.14153 -0.00022 0.00015 -0.00365 -0.00350 3.13815 D20 1.13442 -0.00011 0.00093 -0.00122 -0.00029 1.13413 D21 -1.02330 0.00009 0.00051 0.00044 0.00093 -1.02237 D22 -3.03054 0.00020 0.00130 0.00287 0.00415 -3.02639 D23 3.10943 -0.00003 0.00044 -0.00310 -0.00266 3.10677 D24 -0.00179 0.00008 -0.00246 -0.00710 -0.00956 -0.01134 D25 -0.90862 -0.00023 0.00066 -0.00620 -0.00554 -0.91415 D26 2.26335 -0.00012 -0.00223 -0.01019 -0.01243 2.25092 D27 1.09904 -0.00012 0.00057 -0.00513 -0.00457 1.09447 D28 -2.01218 -0.00002 -0.00233 -0.00913 -0.01146 -2.02364 D29 0.94246 0.00008 0.00176 -0.00227 -0.00051 0.94195 D30 -2.18756 0.00005 -0.00168 -0.01848 -0.02017 -2.20773 D31 -3.07233 -0.00001 0.00215 -0.00437 -0.00222 -3.07455 D32 0.08083 -0.00004 -0.00130 -0.02057 -0.02187 0.05896 D33 -1.09365 -0.00021 0.00222 -0.00730 -0.00508 -1.09873 D34 2.05952 -0.00024 -0.00122 -0.02350 -0.02474 2.03478 D35 -0.92968 0.00022 0.00078 0.00065 0.00143 -0.92825 D36 -3.06704 -0.00009 0.00052 -0.00259 -0.00206 -3.06910 D37 1.10637 -0.00004 0.00031 -0.00094 -0.00062 1.10575 D38 -0.10677 0.00003 -0.00283 0.00914 0.00631 -0.10046 D39 3.03310 -0.00011 -0.00229 -0.01918 -0.02146 3.01164 D40 3.02280 0.00007 0.00076 0.02598 0.02673 3.04953 D41 -0.12051 -0.00007 0.00130 -0.00234 -0.00104 -0.12156 D42 -0.01933 0.00018 0.00178 0.02095 0.02273 0.00339 D43 3.12578 0.00009 0.00066 0.01578 0.01644 -3.14097 D44 3.13547 0.00014 -0.00216 0.00244 0.00029 3.13576 D45 -0.00260 0.00005 -0.00327 -0.00273 -0.00600 -0.00860 D46 3.13387 -0.00013 0.00021 -0.00419 -0.00396 3.12991 D47 -0.00584 0.00002 -0.00038 0.02682 0.02643 0.02059 D48 3.14052 -0.00014 0.00052 -0.01589 -0.01537 3.12515 D49 -0.06450 -0.00002 -0.00109 0.00205 0.00096 -0.06354 D50 1.87368 -0.00045 -0.00065 -0.00030 -0.00095 1.87273 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.027684 0.001800 NO RMS Displacement 0.007289 0.001200 NO Predicted change in Energy=-4.579170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060577 0.694950 -0.745457 2 6 0 1.454199 0.242908 -0.453460 3 6 0 0.824625 2.650005 0.434109 4 6 0 -0.271025 1.917216 -0.298590 5 1 0 -0.589505 0.038847 -1.312208 6 1 0 -1.224239 2.403979 -0.441141 7 1 0 0.559897 3.671501 0.771506 8 1 0 1.680055 -0.766250 -0.841819 9 6 0 1.362747 1.736381 1.536936 10 6 0 1.784349 0.414753 1.006899 11 6 0 1.437463 2.121789 2.810040 12 6 0 2.419874 -0.523339 1.714791 13 1 0 1.124272 3.097004 3.156897 14 1 0 1.814710 1.492912 3.605065 15 1 0 2.673171 -0.411531 2.759292 16 1 0 2.720482 -1.478631 1.310536 17 16 0 2.546806 1.525934 -1.291643 18 8 0 1.927889 2.876598 -0.474315 19 8 0 2.174207 1.538304 -2.699490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493916 0.000000 3 C 2.407775 2.641640 0.000000 4 C 1.342975 2.409085 1.508070 0.000000 5 H 1.083644 2.226166 3.444928 2.158036 0.000000 6 H 2.159662 3.441571 2.241525 1.079757 2.599132 7 H 3.377921 3.749076 1.107868 2.216541 4.342713 8 H 2.183369 1.104641 3.745738 3.361964 2.453641 9 C 2.826577 2.490081 1.529873 2.463953 3.848445 10 C 2.473995 1.507043 2.499102 2.861164 3.339872 11 C 4.071025 3.765755 2.509907 3.553078 5.043826 12 C 3.619852 2.494188 3.775590 4.153426 4.305245 13 H 4.704218 4.614044 2.775459 3.908854 5.679987 14 H 4.758232 4.261938 3.517684 4.446217 5.663403 15 H 4.509236 3.497994 4.265747 4.841693 5.236889 16 H 4.003330 2.771074 4.626881 4.803142 4.487487 17 S 2.677721 1.882152 2.684708 3.013209 3.471066 18 O 2.884434 2.676031 1.446987 2.405518 3.884864 19 O 2.999487 2.690931 3.588411 3.447761 3.436717 6 7 8 9 10 6 H 0.000000 7 H 2.502052 0.000000 8 H 4.318080 4.852958 0.000000 9 C 3.324300 2.230502 3.467322 0.000000 10 C 3.886572 3.487277 2.196225 1.485055 0.000000 11 C 4.211231 2.706908 4.662156 1.332260 2.507114 12 C 5.147503 4.684654 2.672563 2.501097 1.336046 13 H 4.352202 2.517668 5.587786 2.128953 3.500381 14 H 5.141696 3.788121 4.989662 2.130894 2.813151 15 H 5.775783 5.008829 3.752347 2.797301 2.131579 16 H 5.805502 5.610930 2.494515 3.497285 2.133879 17 S 3.964227 3.578805 2.491527 3.073620 2.664463 18 O 3.187535 2.013789 3.669717 2.380045 2.876679 19 O 4.171207 4.382276 3.001016 4.317986 3.892516 11 12 13 14 15 11 C 0.000000 12 C 3.026781 0.000000 13 H 1.081408 4.106719 0.000000 14 H 1.081603 2.829246 1.802962 0.000000 15 H 2.819088 1.080576 3.855774 2.253706 0.000000 16 H 4.105810 1.079986 5.185882 3.862040 1.799954 17 S 4.290628 3.640643 4.927613 4.951243 4.492195 18 O 3.405473 4.073550 3.725598 4.309146 4.671558 19 O 5.589112 4.878176 6.150543 6.314960 5.818000 16 17 18 19 16 H 0.000000 17 S 3.978556 0.000000 18 O 4.773040 1.695693 0.000000 19 O 5.047833 1.456371 2.608276 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 0.545977 -0.125602 1.718787 2 6 0 0.335173 0.960786 0.715239 3 6 0 -0.400731 -1.458485 -0.048852 4 6 0 0.175100 -1.359969 1.341468 5 1 0 1.000528 0.127455 2.669383 6 1 0 0.277127 -2.257772 1.932583 7 1 0 -0.673834 -2.482776 -0.370744 8 1 0 0.656654 1.956245 1.070123 9 6 0 -1.526208 -0.430476 -0.179274 10 6 0 -1.073397 0.937490 0.179920 11 6 0 -2.752570 -0.761708 -0.580822 12 6 0 -1.800543 2.047288 0.022993 13 1 0 -3.042922 -1.770897 -0.839039 14 1 0 -3.562366 -0.051673 -0.680550 15 1 0 -2.807483 2.048880 -0.369069 16 1 0 -1.452598 3.034593 0.288572 17 16 0 1.364421 0.431785 -0.769115 18 8 0 0.612212 -1.069349 -1.006082 19 8 0 2.732458 0.273280 -0.295441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6618061 0.9803477 0.8652613 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 351.2258818701 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001198 -0.000406 0.000582 Ang= -0.16 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) = -0.340590123175E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9990 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 -0.000044539 -0.000578965 0.000491358 2 6 -0.000071709 0.000200234 0.000069965 3 6 -0.000353241 -0.000190043 -0.000517047 4 6 0.000036670 0.000203138 0.000320421 5 1 0.000089740 0.000119899 -0.000392321 6 1 -0.000007601 0.000114636 -0.000190247 7 1 -0.000067261 0.000004011 0.000081148 8 1 -0.000141978 0.000085217 -0.000052694 9 6 0.000571399 0.000163584 -0.000736619 10 6 0.001400205 0.000197794 -0.000581452 11 6 -0.000442282 0.000116154 0.001003729 12 6 -0.000938184 -0.000433686 0.000042976 13 1 0.000082405 0.000109421 -0.000037371 14 1 -0.000037171 -0.000078594 0.000001735 15 1 0.000217836 0.000119026 0.000022457 16 1 0.000039554 0.000155828 -0.000044230 17 16 -0.000233840 -0.000494345 -0.000126610 18 8 -0.000107395 0.000348878 0.000495372 19 8 0.000007391 -0.000162187 0.000149428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400205 RMS 0.000371099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945361 RMS 0.000163300 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -6.64D-06 DEPred=-4.58D-05 R= 1.45D-01 Trust test= 1.45D-01 RLast= 9.26D-02 DXMaxT set to 9.34D-01 ITU= 0 1 -1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00389 0.00465 0.00976 0.01072 0.01384 Eigenvalues --- 0.01562 0.01818 0.01864 0.01999 0.03378 Eigenvalues --- 0.04442 0.04782 0.04894 0.05972 0.06681 Eigenvalues --- 0.07317 0.07958 0.09098 0.10591 0.10817 Eigenvalues --- 0.11388 0.12987 0.13886 0.15930 0.15997 Eigenvalues --- 0.16058 0.16802 0.18267 0.19055 0.20410 Eigenvalues --- 0.24932 0.25366 0.27020 0.27502 0.28091 Eigenvalues --- 0.28635 0.30053 0.30482 0.31149 0.31563 Eigenvalues --- 0.31623 0.31695 0.34803 0.36404 0.37224 Eigenvalues --- 0.37250 0.38538 0.66229 0.70348 0.74874 Eigenvalues --- 0.79897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.00997286D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55853 0.69376 -0.11756 -0.13472 Iteration 1 RMS(Cart)= 0.00546111 RMS(Int)= 0.00003650 Iteration 2 RMS(Cart)= 0.00004765 RMS(Int)= 0.00002081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82309 -0.00013 -0.00026 -0.00020 -0.00048 2.82262 R2 2.53786 0.00022 0.00068 -0.00027 0.00041 2.53827 R3 2.04779 0.00008 -0.00006 0.00036 0.00030 2.04809 R4 2.08747 -0.00009 0.00023 -0.00041 -0.00018 2.08729 R5 2.84790 -0.00020 -0.00002 -0.00040 -0.00044 2.84746 R6 3.55675 -0.00049 0.00206 -0.00452 -0.00247 3.55429 R7 2.84984 -0.00011 0.00018 -0.00069 -0.00049 2.84935 R8 2.09357 0.00004 -0.00011 0.00029 0.00018 2.09375 R9 2.89104 0.00008 0.00009 0.00001 0.00012 2.89116 R10 2.73441 -0.00020 -0.00037 -0.00002 -0.00038 2.73402 R11 2.04045 0.00008 0.00020 -0.00018 0.00002 2.04047 R12 2.80635 0.00032 -0.00013 0.00076 0.00064 2.80698 R13 2.51761 0.00095 0.00139 0.00033 0.00172 2.51933 R14 2.52476 -0.00020 0.00100 -0.00174 -0.00074 2.52402 R15 2.04356 0.00006 0.00024 -0.00042 -0.00018 2.04339 R16 2.04393 0.00003 0.00029 -0.00045 -0.00016 2.04377 R17 2.04199 0.00009 0.00083 -0.00135 -0.00053 2.04147 R18 2.04088 -0.00011 -0.00031 0.00014 -0.00018 2.04070 R19 3.20440 0.00041 -0.00076 0.00374 0.00297 3.20737 R20 2.75214 -0.00015 0.00081 -0.00093 -0.00012 2.75202 A1 2.02717 -0.00003 -0.00044 0.00063 0.00016 2.02733 A2 2.06991 0.00001 0.00001 -0.00017 -0.00016 2.06975 A3 2.18577 0.00002 0.00005 -0.00052 -0.00046 2.18531 A4 1.98062 -0.00013 -0.00030 -0.00048 -0.00077 1.97985 A5 1.93827 0.00016 0.00117 -0.00048 0.00066 1.93893 A6 1.82164 0.00003 0.00052 -0.00050 0.00002 1.82167 A7 1.98238 0.00004 -0.00168 0.00271 0.00104 1.98342 A8 1.92570 0.00002 0.00120 -0.00148 -0.00027 1.92543 A9 1.79942 -0.00012 -0.00072 -0.00007 -0.00079 1.79863 A10 2.00687 -0.00006 -0.00083 0.00005 -0.00078 2.00609 A11 1.89189 0.00009 0.00219 -0.00233 -0.00014 1.89174 A12 1.90182 0.00005 -0.00194 0.00321 0.00127 1.90310 A13 1.99890 -0.00002 0.00017 -0.00116 -0.00099 1.99791 A14 1.80185 0.00004 0.00056 0.00023 0.00079 1.80264 A15 1.85239 -0.00011 -0.00044 0.00055 0.00011 1.85251 A16 2.00922 0.00002 -0.00014 0.00003 -0.00019 2.00903 A17 2.19486 -0.00001 0.00047 -0.00074 -0.00035 2.19451 A18 2.07884 -0.00001 -0.00019 0.00063 0.00036 2.07920 A19 1.95416 -0.00010 -0.00013 -0.00005 -0.00026 1.95390 A20 2.13628 0.00000 0.00042 -0.00021 0.00013 2.13641 A21 2.19272 0.00010 -0.00007 0.00028 0.00014 2.19286 A22 1.96616 0.00003 -0.00019 0.00011 -0.00013 1.96603 A23 2.13835 -0.00013 0.00035 -0.00060 -0.00024 2.13811 A24 2.17828 0.00011 0.00006 0.00066 0.00073 2.17902 A25 2.15453 -0.00002 0.00030 -0.00078 -0.00049 2.15404 A26 2.15768 -0.00004 0.00014 -0.00061 -0.00048 2.15720 A27 1.97098 0.00006 -0.00042 0.00139 0.00097 1.97195 A28 2.15436 0.00002 0.00016 -0.00013 0.00003 2.15439 A29 1.96936 0.00006 -0.00039 0.00121 0.00082 1.97018 A30 1.68750 0.00010 -0.00120 0.00231 0.00108 1.68858 A31 1.86269 -0.00017 -0.00209 0.00092 -0.00116 1.86153 A32 1.94529 0.00004 0.00447 -0.00548 -0.00101 1.94428 A33 2.04447 -0.00016 0.00122 -0.00342 -0.00222 2.04225 A34 4.12373 0.00008 -0.00024 0.00108 0.00084 4.12457 A35 3.12515 0.00010 0.00814 0.00383 0.01197 3.13712 D1 -3.13975 0.00004 0.00098 0.00050 0.00148 -3.13827 D2 0.88512 -0.00004 0.00255 -0.00242 0.00012 0.88523 D3 -1.04254 0.00001 0.00262 -0.00189 0.00074 -1.04181 D4 -0.02441 -0.00013 -0.01100 -0.00180 -0.01281 -0.03722 D5 -2.28273 -0.00021 -0.00943 -0.00472 -0.01417 -2.29690 D6 2.07280 -0.00016 -0.00937 -0.00419 -0.01355 2.05925 D7 0.00058 -0.00003 -0.00503 0.00396 -0.00108 -0.00050 D8 3.11690 -0.00009 -0.00878 0.00007 -0.00869 3.10820 D9 -3.11279 0.00015 0.00786 0.00642 0.01427 -3.09852 D10 0.00352 0.00009 0.00411 0.00254 0.00666 0.01018 D11 -0.79562 0.00012 0.00095 0.00139 0.00235 -0.79327 D12 2.37469 -0.00021 -0.01327 -0.00485 -0.01811 2.35658 D13 -3.05301 0.00013 0.00180 0.00016 0.00195 -3.05106 D14 0.11730 -0.00020 -0.01243 -0.00608 -0.01851 0.09879 D15 1.14630 0.00016 0.00165 0.00059 0.00224 1.14854 D16 -1.96657 -0.00017 -0.01258 -0.00565 -0.01822 -1.98479 D17 1.00448 0.00004 0.00048 0.00039 0.00086 1.00533 D18 -0.99954 0.00001 -0.00331 0.00516 0.00184 -0.99770 D19 3.13815 -0.00009 0.00108 -0.00128 -0.00020 3.13796 D20 1.13413 -0.00012 -0.00271 0.00350 0.00079 1.13492 D21 -1.02237 -0.00010 -0.00072 0.00114 0.00044 -1.02193 D22 -3.02639 -0.00013 -0.00451 0.00592 0.00142 -3.02497 D23 3.10677 0.00008 0.00292 -0.00039 0.00252 3.10929 D24 -0.01134 0.00013 0.00636 0.00324 0.00960 -0.00174 D25 -0.91415 0.00008 0.00440 -0.00399 0.00040 -0.91375 D26 2.25092 0.00014 0.00785 -0.00037 0.00748 2.25840 D27 1.09447 0.00003 0.00402 -0.00289 0.00113 1.09560 D28 -2.02364 0.00008 0.00746 0.00074 0.00821 -2.01543 D29 0.94195 -0.00003 -0.00063 0.00262 0.00199 0.94394 D30 -2.20773 0.00017 0.01016 0.00535 0.01552 -2.19221 D31 -3.07455 -0.00005 0.00029 -0.00029 0.00000 -3.07456 D32 0.05896 0.00015 0.01107 0.00245 0.01352 0.07247 D33 -1.09873 -0.00008 0.00078 -0.00026 0.00052 -1.09821 D34 2.03478 0.00012 0.01156 0.00248 0.01405 2.04882 D35 -0.92825 0.00005 -0.00099 0.00223 0.00124 -0.92702 D36 -3.06910 0.00007 0.00064 0.00044 0.00107 -3.06804 D37 1.10575 0.00012 0.00037 0.00139 0.00176 1.10751 D38 -0.10046 -0.00009 -0.00137 -0.00169 -0.00306 -0.10352 D39 3.01164 0.00025 0.01324 0.00470 0.01795 3.02959 D40 3.04953 -0.00030 -0.01258 -0.00453 -0.01711 3.03242 D41 -0.12156 0.00004 0.00203 0.00186 0.00390 -0.11766 D42 0.00339 -0.00022 -0.00774 -0.00144 -0.00919 -0.00579 D43 -3.14097 -0.00017 -0.00498 -0.00166 -0.00664 3.13557 D44 3.13576 0.00001 0.00457 0.00168 0.00624 -3.14118 D45 -0.00860 0.00006 0.00733 0.00146 0.00879 0.00019 D46 3.12991 0.00008 0.00068 -0.00186 -0.00118 3.12873 D47 0.02059 -0.00029 -0.01531 -0.00887 -0.02417 -0.00358 D48 3.12515 0.00010 0.00814 0.00383 0.01197 3.13712 D49 -0.06354 -0.00005 -0.00012 -0.00173 -0.00185 -0.06539 D50 1.87273 -0.00019 -0.00176 -0.00114 -0.00291 1.86982 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.021824 0.001800 NO RMS Displacement 0.005459 0.001200 NO Predicted change in Energy=-3.278200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062455 0.693086 -0.739803 2 6 0 1.457769 0.243743 -0.453057 3 6 0 0.828090 2.651278 0.433129 4 6 0 -0.269150 1.916051 -0.294197 5 1 0 -0.584936 0.040392 -1.313826 6 1 0 -1.221343 2.403762 -0.440367 7 1 0 0.561834 3.672211 0.771342 8 1 0 1.682978 -0.765329 -0.841737 9 6 0 1.371263 1.739958 1.535475 10 6 0 1.794970 0.418771 1.005072 11 6 0 1.434191 2.121325 2.811384 12 6 0 2.417144 -0.525244 1.716203 13 1 0 1.114616 3.094237 3.158588 14 1 0 1.809275 1.491416 3.606497 15 1 0 2.676334 -0.411303 2.758739 16 1 0 2.710204 -1.483180 1.312914 17 16 0 2.544095 1.526262 -1.297230 18 8 0 1.928109 2.879402 -0.478519 19 8 0 2.162658 1.536492 -2.702658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493665 0.000000 3 C 2.407588 2.641599 0.000000 4 C 1.343194 2.409170 1.507812 0.000000 5 H 1.083802 2.225964 3.444592 2.158115 0.000000 6 H 2.159678 3.441436 2.241526 1.079768 2.598742 7 H 3.377591 3.749166 1.107964 2.215853 4.342017 8 H 2.182535 1.104544 3.745573 3.361607 2.452649 9 C 2.825917 2.490060 1.529937 2.463668 3.851461 10 C 2.474156 1.506812 2.499212 2.861911 3.344310 11 C 4.066012 3.765958 2.510837 3.547976 5.042272 12 C 3.613981 2.493478 3.776462 4.149435 4.302732 13 H 4.697874 4.613789 2.776047 3.901878 5.675996 14 H 4.751740 4.261481 3.518276 4.440223 5.661033 15 H 4.504646 3.497088 4.266599 4.838685 5.236955 16 H 3.995041 2.769388 4.627106 4.797303 4.480957 17 S 2.676461 1.880847 2.684115 3.012035 3.463945 18 O 2.885985 2.677417 1.446784 2.406234 3.882410 19 O 2.995828 2.688638 3.585663 3.443609 3.422929 6 7 8 9 10 6 H 0.000000 7 H 2.501384 0.000000 8 H 4.317327 4.852911 0.000000 9 C 3.326589 2.229949 3.467674 0.000000 10 C 3.889425 3.487137 2.196666 1.485392 0.000000 11 C 4.207792 2.707032 4.662612 1.333171 2.508308 12 C 5.144751 4.685464 2.672022 2.501534 1.335655 13 H 4.345795 2.517650 5.587655 2.129422 3.501232 14 H 5.137522 3.788150 4.989552 2.131376 2.813926 15 H 5.775011 5.009585 3.751736 2.797769 2.131003 16 H 5.799945 5.611314 2.492593 3.497272 2.133034 17 S 3.960144 3.579588 2.490058 3.073340 2.662390 18 O 3.185394 2.014301 3.670978 2.380037 2.876365 19 O 4.161921 4.380937 2.998583 4.316187 3.889956 11 12 13 14 15 11 C 0.000000 12 C 3.028192 0.000000 13 H 1.081313 4.108248 0.000000 14 H 1.081517 2.830130 1.803388 0.000000 15 H 2.821328 1.080298 3.858452 2.256285 0.000000 16 H 4.106832 1.079892 5.187018 3.862695 1.800133 17 S 4.297289 3.647681 4.935207 4.958600 4.496947 18 O 3.412051 4.080144 3.733158 4.316014 4.676368 19 O 5.592616 4.882812 6.154605 6.319205 5.821051 16 17 18 19 16 H 0.000000 17 S 3.987127 0.000000 18 O 4.780483 1.697267 0.000000 19 O 5.054012 1.456305 2.608681 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 0.540767 -0.115255 1.717607 2 6 0 0.333805 0.965418 0.707485 3 6 0 -0.399189 -1.458054 -0.045871 4 6 0 0.171979 -1.352079 1.345543 5 1 0 1.003569 0.140797 2.663587 6 1 0 0.279009 -2.247509 1.939386 7 1 0 -0.672635 -2.484226 -0.361757 8 1 0 0.654970 1.962242 1.058501 9 6 0 -1.524579 -0.431016 -0.185141 10 6 0 -1.072106 0.939520 0.165983 11 6 0 -2.755057 -0.767505 -0.572494 12 6 0 -1.805148 2.046333 0.019055 13 1 0 -3.045795 -1.779245 -0.819662 14 1 0 -3.565902 -0.058795 -0.672188 15 1 0 -2.809783 2.046587 -0.378124 16 1 0 -1.459655 3.033504 0.287930 17 16 0 1.367737 0.428571 -0.769121 18 8 0 0.615723 -1.074903 -1.003122 19 8 0 2.732976 0.270572 -0.287472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642248 0.9799663 0.8643180 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 351.2273084015 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002164 0.000478 -0.000220 Ang= 0.26 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) = -0.340846904763E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9990 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 -0.000053723 0.000060959 -0.000316548 2 6 0.000106363 0.000191631 0.000163929 3 6 -0.000063189 0.000046276 0.000080401 4 6 0.000197083 0.000003700 -0.000167052 5 1 -0.000058799 -0.000075989 0.000094675 6 1 -0.000078644 0.000032366 0.000034490 7 1 0.000000680 0.000040288 0.000016477 8 1 -0.000083828 -0.000050456 0.000010932 9 6 0.000259339 0.000138243 0.000303133 10 6 -0.000253433 0.000098950 -0.000060297 11 6 -0.000105896 -0.000158592 -0.000327553 12 6 0.000338416 -0.000157400 -0.000122150 13 1 0.000050243 0.000077885 -0.000017915 14 1 -0.000025319 -0.000046992 -0.000002638 15 1 -0.000030900 -0.000035769 0.000261976 16 1 -0.000012214 0.000006341 0.000023752 17 16 -0.000089605 0.000133366 -0.000087787 18 8 -0.000152024 -0.000214110 0.000180658 19 8 0.000055449 -0.000090697 -0.000068482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338416 RMS 0.000138130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373506 RMS 0.000077026 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -2.57D-05 DEPred=-3.28D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 1.5715D+00 2.0262D-01 Trust test= 7.83D-01 RLast= 6.75D-02 DXMaxT set to 9.34D-01 ITU= 1 0 1 -1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 -1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00406 0.00469 0.01063 0.01218 0.01507 Eigenvalues --- 0.01585 0.01841 0.01858 0.02086 0.03393 Eigenvalues --- 0.04507 0.04817 0.04941 0.06022 0.07147 Eigenvalues --- 0.07295 0.07955 0.09091 0.10643 0.10770 Eigenvalues --- 0.12182 0.12886 0.13816 0.15904 0.15996 Eigenvalues --- 0.16043 0.16811 0.17976 0.18671 0.20406 Eigenvalues --- 0.24926 0.25380 0.27119 0.27841 0.28079 Eigenvalues --- 0.28715 0.30041 0.30574 0.31386 0.31573 Eigenvalues --- 0.31649 0.31762 0.35046 0.36410 0.37231 Eigenvalues --- 0.37251 0.38707 0.66238 0.72770 0.75369 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.46136172D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.67431 0.18347 0.19409 -0.01375 -0.03811 Iteration 1 RMS(Cart)= 0.00253783 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82262 0.00010 0.00006 -0.00007 -0.00001 2.82261 R2 2.53827 0.00001 0.00007 -0.00015 -0.00008 2.53819 R3 2.04809 0.00003 -0.00012 0.00019 0.00007 2.04816 R4 2.08729 0.00003 0.00021 -0.00012 0.00009 2.08738 R5 2.84746 0.00007 0.00021 -0.00027 -0.00007 2.84739 R6 3.55429 -0.00001 0.00121 -0.00011 0.00110 3.55538 R7 2.84935 0.00002 0.00028 -0.00040 -0.00013 2.84923 R8 2.09375 0.00004 -0.00006 0.00013 0.00007 2.09382 R9 2.89116 0.00004 -0.00009 0.00023 0.00014 2.89130 R10 2.73402 -0.00020 -0.00002 -0.00017 -0.00019 2.73383 R11 2.04047 0.00008 0.00011 0.00010 0.00021 2.04068 R12 2.80698 -0.00003 -0.00019 0.00020 0.00001 2.80699 R13 2.51933 -0.00037 -0.00019 -0.00035 -0.00054 2.51879 R14 2.52402 0.00036 0.00053 -0.00019 0.00034 2.52436 R15 2.04339 0.00005 0.00017 -0.00001 0.00015 2.04354 R16 2.04377 0.00002 0.00017 -0.00007 0.00010 2.04387 R17 2.04147 0.00024 0.00065 0.00010 0.00075 2.04222 R18 2.04070 -0.00002 -0.00013 -0.00005 -0.00018 2.04052 R19 3.20737 -0.00002 -0.00103 0.00030 -0.00073 3.20664 R20 2.75202 0.00005 0.00047 -0.00038 0.00010 2.75211 A1 2.02733 -0.00008 -0.00030 0.00011 -0.00019 2.02714 A2 2.06975 0.00004 0.00015 0.00010 0.00025 2.07000 A3 2.18531 0.00005 0.00020 -0.00022 0.00000 2.18531 A4 1.97985 -0.00005 0.00013 -0.00068 -0.00055 1.97930 A5 1.93893 0.00011 0.00034 0.00063 0.00096 1.93990 A6 1.82167 -0.00006 -0.00003 -0.00032 -0.00034 1.82133 A7 1.98342 -0.00005 -0.00116 0.00084 -0.00031 1.98311 A8 1.92543 0.00003 0.00069 -0.00020 0.00049 1.92591 A9 1.79863 0.00004 0.00015 -0.00036 -0.00021 1.79842 A10 2.00609 0.00000 -0.00013 0.00023 0.00010 2.00620 A11 1.89174 0.00010 0.00081 -0.00007 0.00074 1.89248 A12 1.90310 -0.00011 -0.00103 -0.00009 -0.00112 1.90198 A13 1.99791 -0.00002 0.00033 -0.00026 0.00008 1.99798 A14 1.80264 0.00004 0.00005 0.00017 0.00022 1.80286 A15 1.85251 -0.00003 -0.00019 0.00000 -0.00019 1.85232 A16 2.00903 0.00003 0.00007 0.00002 0.00008 2.00910 A17 2.19451 0.00000 0.00024 -0.00021 0.00001 2.19452 A18 2.07920 -0.00003 -0.00026 0.00025 -0.00003 2.07917 A19 1.95390 0.00001 0.00002 0.00002 0.00001 1.95391 A20 2.13641 0.00000 0.00007 -0.00008 -0.00002 2.13639 A21 2.19286 -0.00001 -0.00005 0.00005 -0.00001 2.19285 A22 1.96603 -0.00004 -0.00002 -0.00024 -0.00027 1.96576 A23 2.13811 0.00003 0.00016 -0.00002 0.00015 2.13826 A24 2.17902 0.00001 -0.00019 0.00026 0.00009 2.17910 A25 2.15404 -0.00001 0.00026 -0.00026 0.00000 2.15404 A26 2.15720 -0.00003 0.00019 -0.00035 -0.00016 2.15703 A27 1.97195 0.00004 -0.00045 0.00061 0.00016 1.97211 A28 2.15439 0.00002 0.00002 0.00007 0.00009 2.15448 A29 1.97018 -0.00002 -0.00052 0.00025 -0.00027 1.96991 A30 1.68858 -0.00010 -0.00072 -0.00008 -0.00081 1.68777 A31 1.86153 0.00002 0.00006 -0.00074 -0.00068 1.86086 A32 1.94428 0.00013 0.00149 0.00163 0.00312 1.94740 A33 2.04225 0.00013 0.00103 -0.00004 0.00098 2.04324 A34 4.12457 -0.00001 -0.00050 0.00032 -0.00018 4.12439 A35 3.13712 -0.00001 -0.00170 -0.00144 -0.00314 3.13398 D1 -3.13827 -0.00005 -0.00109 0.00140 0.00031 -3.13797 D2 0.88523 -0.00002 0.00010 0.00027 0.00036 0.88560 D3 -1.04181 -0.00008 -0.00020 0.00058 0.00038 -1.04143 D4 -0.03722 0.00003 0.00051 0.00127 0.00178 -0.03544 D5 -2.29690 0.00006 0.00171 0.00013 0.00184 -2.29506 D6 2.05925 0.00000 0.00141 0.00044 0.00185 2.06110 D7 -0.00050 -0.00002 -0.00027 -0.00132 -0.00159 -0.00209 D8 3.10820 0.00005 0.00009 0.00067 0.00076 3.10897 D9 -3.09852 -0.00010 -0.00199 -0.00119 -0.00319 -3.10171 D10 0.01018 -0.00003 -0.00164 0.00081 -0.00083 0.00935 D11 -0.79327 0.00001 -0.00076 0.00217 0.00141 -0.79186 D12 2.35658 0.00004 0.00192 0.00295 0.00487 2.36145 D13 -3.05106 0.00003 -0.00024 0.00184 0.00160 -3.04946 D14 0.09879 0.00006 0.00244 0.00262 0.00505 0.10385 D15 1.14854 0.00000 -0.00058 0.00188 0.00130 1.14984 D16 -1.98479 0.00003 0.00211 0.00266 0.00476 -1.98003 D17 1.00533 0.00010 -0.00006 0.00076 0.00070 1.00603 D18 -0.99770 0.00000 -0.00140 -0.00077 -0.00217 -0.99988 D19 3.13796 0.00002 0.00045 -0.00035 0.00010 3.13806 D20 1.13492 -0.00008 -0.00089 -0.00188 -0.00277 1.13215 D21 -1.02193 -0.00001 -0.00048 0.00033 -0.00014 -1.02207 D22 -3.02497 -0.00011 -0.00182 -0.00120 -0.00302 -3.02798 D23 3.10929 0.00002 -0.00035 0.00112 0.00077 3.11006 D24 -0.00174 -0.00005 -0.00070 -0.00072 -0.00142 -0.00316 D25 -0.91375 0.00008 0.00070 0.00090 0.00161 -0.91215 D26 2.25840 0.00001 0.00036 -0.00094 -0.00059 2.25782 D27 1.09560 0.00004 0.00037 0.00082 0.00119 1.09679 D28 -2.01543 -0.00003 0.00002 -0.00102 -0.00100 -2.01643 D29 0.94394 -0.00007 -0.00125 0.00148 0.00023 0.94417 D30 -2.19221 -0.00004 -0.00148 0.00324 0.00176 -2.19046 D31 -3.07456 0.00001 -0.00046 0.00153 0.00107 -3.07348 D32 0.07247 0.00003 -0.00069 0.00329 0.00260 0.07507 D33 -1.09821 0.00003 -0.00035 0.00161 0.00126 -1.09694 D34 2.04882 0.00005 -0.00058 0.00337 0.00279 2.05161 D35 -0.92702 -0.00003 -0.00090 0.00096 0.00006 -0.92696 D36 -3.06804 0.00000 -0.00026 0.00063 0.00038 -3.06766 D37 1.10751 0.00002 -0.00057 0.00084 0.00027 1.10778 D38 -0.10352 0.00002 0.00119 -0.00269 -0.00150 -0.10501 D39 3.02959 -0.00001 -0.00156 -0.00349 -0.00505 3.02454 D40 3.03242 0.00000 0.00142 -0.00451 -0.00308 3.02934 D41 -0.11766 -0.00003 -0.00133 -0.00531 -0.00664 -0.12429 D42 -0.00579 -0.00008 -0.00051 -0.00395 -0.00446 -0.01025 D43 3.13557 -0.00005 -0.00008 -0.00330 -0.00338 3.13219 D44 -3.14118 -0.00005 -0.00076 -0.00195 -0.00271 3.13929 D45 0.00019 -0.00002 -0.00034 -0.00130 -0.00164 -0.00145 D46 3.12873 0.00006 0.00074 0.00103 0.00177 3.13050 D47 -0.00358 0.00010 0.00375 0.00191 0.00566 0.00209 D48 3.13712 -0.00001 -0.00170 -0.00144 -0.00314 3.13398 D49 -0.06539 -0.00003 0.00086 -0.00141 -0.00056 -0.06595 D50 1.86982 -0.00002 0.00100 -0.00182 -0.00082 1.86900 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.011533 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-2.968737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061428 0.694197 -0.739820 2 6 0 1.456238 0.243659 -0.452509 3 6 0 0.828579 2.651579 0.433401 4 6 0 -0.268719 1.917883 -0.295243 5 1 0 -0.587230 0.041228 -1.312164 6 1 0 -1.220638 2.406410 -0.441296 7 1 0 0.563342 3.672863 0.771477 8 1 0 1.679986 -0.765947 -0.840786 9 6 0 1.370880 1.739745 1.535855 10 6 0 1.794587 0.418603 1.005326 11 6 0 1.431523 2.120022 2.811902 12 6 0 2.421072 -0.523821 1.715122 13 1 0 1.114274 3.093877 3.158850 14 1 0 1.803173 1.488528 3.607444 15 1 0 2.679787 -0.410394 2.758243 16 1 0 2.715799 -1.480945 1.311371 17 16 0 2.543816 1.525395 -1.297552 18 8 0 1.928811 2.878126 -0.478222 19 8 0 2.163848 1.532322 -2.703449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493662 0.000000 3 C 2.407553 2.641377 0.000000 4 C 1.343150 2.408990 1.507745 0.000000 5 H 1.083838 2.226150 3.444626 2.158104 0.000000 6 H 2.159742 3.441407 2.241538 1.079880 2.598789 7 H 3.377630 3.748979 1.108001 2.215891 4.342137 8 H 2.182188 1.104594 3.745389 3.361252 2.452345 9 C 2.826044 2.489809 1.530012 2.464333 3.851021 10 C 2.474939 1.506774 2.499291 2.862963 3.344581 11 C 4.065078 3.765333 2.510650 3.547680 5.040305 12 C 3.616382 2.493703 3.776507 4.151922 4.305069 13 H 4.697507 4.613307 2.775846 3.902101 5.674835 14 H 4.750088 4.260667 3.518106 4.439375 5.657848 15 H 4.506924 3.497683 4.267030 4.841316 5.238852 16 H 3.998039 2.769843 4.627115 4.800062 4.484412 17 S 2.676603 1.881428 2.684498 3.011482 3.465027 18 O 2.885324 2.676640 1.446683 2.405137 3.882513 19 O 2.996409 2.688512 3.588247 3.444634 3.424539 6 7 8 9 10 6 H 0.000000 7 H 2.501461 0.000000 8 H 4.317067 4.852765 0.000000 9 C 3.327091 2.230098 3.467342 0.000000 10 C 3.890460 3.487243 2.196456 1.485397 0.000000 11 C 4.207050 2.707100 4.661833 1.332886 2.508059 12 C 5.147664 4.685486 2.672171 2.501753 1.335835 13 H 4.345742 2.517599 5.587071 2.129233 3.501084 14 H 5.135974 3.788299 4.988445 2.131072 2.813509 15 H 5.777953 5.009947 3.752203 2.798315 2.131556 16 H 5.803354 5.611265 2.493173 3.497434 2.133208 17 S 3.959858 3.579773 2.491001 3.074072 2.662626 18 O 3.184793 2.014413 3.670509 2.379854 2.875445 19 O 4.163667 4.383908 2.997612 4.317815 3.889953 11 12 13 14 15 11 C 0.000000 12 C 3.028537 0.000000 13 H 1.081394 4.108505 0.000000 14 H 1.081571 2.830588 1.803598 0.000000 15 H 2.822064 1.080694 3.858916 2.257321 0.000000 16 H 4.107057 1.079799 5.187201 3.862979 1.800226 17 S 4.298649 3.645621 4.935914 4.960735 4.496135 18 O 3.412760 4.077538 3.733405 4.317341 4.674723 19 O 5.594711 4.880333 6.156835 6.321343 5.819830 16 17 18 19 16 H 0.000000 17 S 3.984236 0.000000 18 O 4.777394 1.696883 0.000000 19 O 5.050070 1.456356 2.611143 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 0.541018 -0.122046 1.717317 2 6 0 0.334264 0.962166 0.710957 3 6 0 -0.401039 -1.457909 -0.050254 4 6 0 0.172017 -1.357384 1.340715 5 1 0 1.002534 0.130661 2.664865 6 1 0 0.278207 -2.255001 1.931603 7 1 0 -0.675411 -2.482767 -0.369709 8 1 0 0.656018 1.957465 1.065894 9 6 0 -1.525585 -0.429315 -0.185645 10 6 0 -1.071427 0.939807 0.168830 11 6 0 -2.756933 -0.763721 -0.571052 12 6 0 -1.801508 2.048611 0.020544 13 1 0 -3.048291 -1.774152 -0.823150 14 1 0 -3.567882 -0.054270 -0.665051 15 1 0 -2.806903 2.051136 -0.375782 16 1 0 -1.454230 3.034883 0.290048 17 16 0 1.368158 0.429291 -0.767852 18 8 0 0.613911 -1.071949 -1.006185 19 8 0 2.733665 0.272216 -0.286510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642152 0.9799955 0.8640813 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 351.2179401628 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001335 -0.000084 0.000417 Ang= -0.16 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) = -0.340875402428E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9990 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 -0.000020837 0.000008642 -0.000205692 2 6 0.000154507 0.000092368 0.000088440 3 6 0.000020180 0.000047945 -0.000041295 4 6 -0.000016171 -0.000036005 0.000099205 5 1 0.000000747 -0.000032788 0.000027511 6 1 -0.000015774 0.000027964 -0.000004466 7 1 0.000013487 0.000011442 0.000018007 8 1 -0.000041363 -0.000009052 -0.000007161 9 6 -0.000032987 -0.000048506 -0.000014894 10 6 0.000015107 0.000070206 -0.000057381 11 6 -0.000004391 -0.000003590 0.000021395 12 6 -0.000004572 -0.000056395 0.000018149 13 1 -0.000012726 0.000015322 0.000004338 14 1 0.000008455 -0.000005372 -0.000000941 15 1 0.000011749 0.000019281 0.000025144 16 1 0.000015068 -0.000000267 -0.000009818 17 16 -0.000149956 -0.000103058 -0.000050745 18 8 0.000031480 -0.000012810 0.000012728 19 8 0.000027998 0.000014671 0.000077477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205692 RMS 0.000054020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122713 RMS 0.000023170 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 DE= -2.85D-06 DEPred=-2.97D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.5715D+00 5.6161D-02 Trust test= 9.60D-01 RLast= 1.87D-02 DXMaxT set to 9.34D-01 ITU= 1 1 0 1 -1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00383 0.00456 0.01081 0.01215 0.01569 Eigenvalues --- 0.01587 0.01838 0.01944 0.02294 0.03490 Eigenvalues --- 0.04484 0.04765 0.04955 0.06003 0.07199 Eigenvalues --- 0.07335 0.07910 0.09371 0.10497 0.10992 Eigenvalues --- 0.11966 0.12853 0.13833 0.15860 0.15998 Eigenvalues --- 0.16013 0.16826 0.17785 0.18887 0.20461 Eigenvalues --- 0.24924 0.25348 0.27238 0.28022 0.28123 Eigenvalues --- 0.28650 0.30050 0.30561 0.31340 0.31530 Eigenvalues --- 0.31641 0.31746 0.35134 0.36359 0.37217 Eigenvalues --- 0.37251 0.38328 0.66297 0.72294 0.75993 Eigenvalues --- 0.79322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.57541267D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93432 0.03724 0.01591 0.00434 0.00820 Iteration 1 RMS(Cart)= 0.00132234 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82261 0.00005 0.00000 0.00021 0.00022 2.82283 R2 2.53819 0.00005 0.00001 0.00012 0.00013 2.53831 R3 2.04816 0.00000 -0.00002 0.00004 0.00003 2.04818 R4 2.08738 0.00000 0.00004 -0.00002 0.00002 2.08740 R5 2.84739 -0.00002 0.00004 -0.00008 -0.00004 2.84735 R6 3.55538 -0.00012 -0.00006 -0.00027 -0.00033 3.55506 R7 2.84923 0.00002 0.00005 -0.00004 0.00001 2.84924 R8 2.09382 0.00001 0.00001 0.00004 0.00005 2.09387 R9 2.89130 0.00001 -0.00005 0.00006 0.00001 2.89132 R10 2.73383 -0.00001 0.00001 0.00007 0.00008 2.73391 R11 2.04068 0.00003 0.00002 0.00009 0.00011 2.04078 R12 2.80699 -0.00002 0.00001 -0.00014 -0.00013 2.80687 R13 2.51879 0.00003 -0.00001 0.00011 0.00009 2.51888 R14 2.52436 0.00005 0.00000 0.00010 0.00010 2.52446 R15 2.04354 0.00002 0.00002 0.00005 0.00006 2.04360 R16 2.04387 0.00001 0.00002 0.00001 0.00002 2.04390 R17 2.04222 0.00003 0.00009 0.00006 0.00015 2.04236 R18 2.04052 0.00001 -0.00003 0.00003 0.00000 2.04052 R19 3.20664 0.00000 0.00000 0.00000 0.00000 3.20664 R20 2.75211 -0.00008 0.00010 -0.00019 -0.00009 2.75203 A1 2.02714 -0.00003 -0.00005 -0.00002 -0.00007 2.02707 A2 2.07000 0.00000 0.00003 -0.00003 0.00000 2.07000 A3 2.18531 0.00004 0.00004 0.00012 0.00016 2.18546 A4 1.97930 -0.00003 0.00004 -0.00050 -0.00046 1.97884 A5 1.93990 0.00003 0.00004 0.00061 0.00066 1.94055 A6 1.82133 -0.00002 -0.00006 -0.00036 -0.00042 1.82090 A7 1.98311 0.00001 -0.00018 0.00028 0.00011 1.98321 A8 1.92591 0.00001 0.00011 0.00022 0.00033 1.92624 A9 1.79842 0.00001 0.00006 -0.00029 -0.00023 1.79819 A10 2.00620 0.00001 -0.00006 0.00027 0.00021 2.00640 A11 1.89248 0.00000 0.00004 -0.00042 -0.00038 1.89210 A12 1.90198 0.00000 -0.00002 0.00011 0.00009 1.90207 A13 1.99798 -0.00001 0.00001 -0.00008 -0.00007 1.99792 A14 1.80286 0.00001 0.00004 0.00000 0.00003 1.80289 A15 1.85232 -0.00001 0.00000 0.00016 0.00016 1.85248 A16 2.00910 0.00000 0.00002 -0.00006 -0.00003 2.00908 A17 2.19452 0.00001 0.00001 0.00002 0.00004 2.19456 A18 2.07917 -0.00002 -0.00006 0.00000 -0.00005 2.07912 A19 1.95391 0.00001 -0.00001 -0.00007 -0.00008 1.95383 A20 2.13639 0.00000 0.00000 0.00006 0.00006 2.13646 A21 2.19285 0.00000 0.00000 0.00001 0.00002 2.19288 A22 1.96576 0.00000 0.00002 -0.00001 0.00001 1.96577 A23 2.13826 0.00002 -0.00001 0.00007 0.00006 2.13832 A24 2.17910 -0.00002 -0.00001 -0.00006 -0.00007 2.17903 A25 2.15404 0.00000 0.00003 -0.00005 -0.00002 2.15403 A26 2.15703 -0.00001 0.00002 -0.00010 -0.00008 2.15696 A27 1.97211 0.00001 -0.00005 0.00015 0.00009 1.97220 A28 2.15448 -0.00002 -0.00001 -0.00005 -0.00006 2.15442 A29 1.96991 0.00001 -0.00007 0.00016 0.00009 1.97000 A30 1.68777 0.00003 0.00000 -0.00016 -0.00015 1.68762 A31 1.86086 0.00002 0.00020 0.00012 0.00032 1.86117 A32 1.94740 0.00000 -0.00020 0.00040 0.00019 1.94759 A33 2.04324 -0.00003 0.00000 0.00019 0.00019 2.04343 A34 4.12439 0.00000 -0.00009 0.00011 0.00003 4.12442 A35 3.13398 0.00001 -0.00010 0.00105 0.00095 3.13494 D1 -3.13797 -0.00002 -0.00046 -0.00037 -0.00083 -3.13880 D2 0.88560 -0.00002 -0.00028 -0.00088 -0.00116 0.88444 D3 -1.04143 -0.00004 -0.00034 -0.00062 -0.00096 -1.04239 D4 -0.03544 0.00002 -0.00010 0.00163 0.00153 -0.03391 D5 -2.29506 0.00001 0.00008 0.00112 0.00120 -2.29386 D6 2.06110 0.00000 0.00002 0.00139 0.00140 2.06250 D7 -0.00209 0.00003 0.00045 0.00036 0.00081 -0.00129 D8 3.10897 0.00001 0.00002 -0.00092 -0.00089 3.10807 D9 -3.10171 -0.00001 0.00006 -0.00179 -0.00173 -3.10343 D10 0.00935 -0.00002 -0.00036 -0.00307 -0.00343 0.00592 D11 -0.79186 0.00001 -0.00024 0.00203 0.00180 -0.79006 D12 2.36145 0.00000 0.00000 0.00152 0.00152 2.36297 D13 -3.04946 0.00002 -0.00017 0.00194 0.00177 -3.04770 D14 0.10385 0.00002 0.00006 0.00143 0.00148 0.10533 D15 1.14984 0.00000 -0.00025 0.00172 0.00146 1.15130 D16 -1.98003 0.00000 -0.00002 0.00120 0.00118 -1.97885 D17 1.00603 0.00005 -0.00001 0.00078 0.00076 1.00680 D18 -0.99988 0.00003 0.00015 0.00038 0.00053 -0.99935 D19 3.13806 0.00000 0.00005 0.00008 0.00013 3.13819 D20 1.13215 -0.00001 0.00022 -0.00032 -0.00010 1.13205 D21 -1.02207 0.00002 -0.00006 0.00035 0.00029 -1.02178 D22 -3.02798 0.00000 0.00010 -0.00004 0.00006 -3.02793 D23 3.11006 0.00000 -0.00026 -0.00028 -0.00054 3.10953 D24 -0.00316 0.00001 0.00013 0.00091 0.00104 -0.00212 D25 -0.91215 -0.00001 -0.00026 -0.00053 -0.00079 -0.91294 D26 2.25782 0.00000 0.00013 0.00065 0.00078 2.25860 D27 1.09679 -0.00002 -0.00026 -0.00051 -0.00076 1.09603 D28 -2.01643 -0.00001 0.00014 0.00068 0.00081 -2.01561 D29 0.94417 0.00002 -0.00025 0.00180 0.00155 0.94572 D30 -2.19046 0.00001 -0.00016 0.00149 0.00133 -2.18913 D31 -3.07348 0.00002 -0.00029 0.00173 0.00144 -3.07204 D32 0.07507 0.00001 -0.00020 0.00142 0.00123 0.07630 D33 -1.09694 0.00002 -0.00024 0.00179 0.00155 -1.09539 D34 2.05161 0.00001 -0.00015 0.00148 0.00133 2.05295 D35 -0.92696 0.00001 -0.00014 0.00080 0.00067 -0.92630 D36 -3.06766 -0.00001 -0.00008 0.00044 0.00036 -3.06730 D37 1.10778 0.00000 -0.00011 0.00045 0.00035 1.10812 D38 -0.10501 -0.00002 0.00040 -0.00244 -0.00205 -0.10706 D39 3.02454 -0.00001 0.00016 -0.00192 -0.00176 3.02278 D40 3.02934 -0.00001 0.00030 -0.00212 -0.00182 3.02752 D41 -0.12429 0.00000 0.00006 -0.00159 -0.00153 -0.12582 D42 -0.01025 0.00001 -0.00011 0.00038 0.00027 -0.00998 D43 3.13219 0.00001 -0.00003 0.00012 0.00009 3.13228 D44 3.13929 0.00000 -0.00001 0.00003 0.00002 3.13931 D45 -0.00145 0.00000 0.00008 -0.00023 -0.00016 -0.00161 D46 3.13050 0.00001 0.00001 -0.00036 -0.00035 3.13014 D47 0.00209 0.00000 0.00026 -0.00093 -0.00067 0.00142 D48 3.13398 0.00001 -0.00010 0.00105 0.00095 3.13494 D49 -0.06595 -0.00003 0.00020 -0.00099 -0.00078 -0.06674 D50 1.86900 0.00002 0.00037 -0.00082 -0.00045 1.86855 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-3.959031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061143 0.694822 -0.740074 2 6 0 1.455698 0.243414 -0.452300 3 6 0 0.829297 2.651757 0.433315 4 6 0 -0.268495 1.918581 -0.295122 5 1 0 -0.588315 0.041430 -1.311056 6 1 0 -1.219843 2.408090 -0.442027 7 1 0 0.564900 3.673308 0.771325 8 1 0 1.678361 -0.766540 -0.840322 9 6 0 1.370503 1.739515 1.535979 10 6 0 1.794949 0.418763 1.005256 11 6 0 1.429923 2.119271 2.812291 12 6 0 2.422512 -0.523173 1.714847 13 1 0 1.112118 3.092935 3.159370 14 1 0 1.800888 1.487398 3.607868 15 1 0 2.682127 -0.409187 2.757764 16 1 0 2.718108 -1.479946 1.310901 17 16 0 2.543558 1.524215 -1.298010 18 8 0 1.929822 2.877276 -0.478276 19 8 0 2.163302 1.531402 -2.703781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493776 0.000000 3 C 2.407592 2.641364 0.000000 4 C 1.343216 2.409093 1.507752 0.000000 5 H 1.083853 2.226263 3.444744 2.158264 0.000000 6 H 2.159872 3.441576 2.241556 1.079937 2.599061 7 H 3.377791 3.748993 1.108027 2.216060 4.342436 8 H 2.181976 1.104602 3.745372 3.361155 2.451983 9 C 2.825991 2.489745 1.530019 2.464003 3.850463 10 C 2.475574 1.506754 2.499172 2.863257 3.344791 11 C 4.064715 3.765243 2.510741 3.546958 5.039116 12 C 3.617487 2.493774 3.776352 4.152548 4.305803 13 H 4.696931 4.613239 2.775968 3.901117 5.673435 14 H 4.749683 4.260471 3.518168 4.438648 5.656405 15 H 4.508133 3.497788 4.266781 4.841981 5.239670 16 H 3.999447 2.769933 4.626957 4.800947 4.485719 17 S 2.676111 1.881255 2.684684 3.011470 3.465177 18 O 2.885066 2.676322 1.446724 2.405252 3.882854 19 O 2.995844 2.688640 3.588333 3.444587 3.425068 6 7 8 9 10 6 H 0.000000 7 H 2.501660 0.000000 8 H 4.317001 4.852777 0.000000 9 C 3.327070 2.230078 3.467260 0.000000 10 C 3.891147 3.487092 2.196518 1.485331 0.000000 11 C 4.206573 2.707183 4.661674 1.332935 2.508056 12 C 5.148899 4.685233 2.672429 2.501694 1.335888 13 H 4.344780 2.517745 5.586923 2.129297 3.501095 14 H 5.135576 3.788383 4.988150 2.131084 2.813469 15 H 5.779367 5.009526 3.752528 2.798220 2.131635 16 H 5.804915 5.611014 2.493548 3.497375 2.133246 17 S 3.959435 3.579921 2.491105 3.074721 2.662231 18 O 3.184625 2.014493 3.670382 2.380034 2.874604 19 O 4.162906 4.383949 2.998030 4.318265 3.889808 11 12 13 14 15 11 C 0.000000 12 C 3.028551 0.000000 13 H 1.081428 4.108530 0.000000 14 H 1.081583 2.830607 1.803692 0.000000 15 H 2.822071 1.080772 3.858896 2.257497 0.000000 16 H 4.107062 1.079799 5.187224 3.862963 1.800342 17 S 4.299866 3.644689 4.937422 4.961910 4.495170 18 O 3.413547 4.076222 3.734651 4.317981 4.673196 19 O 5.595577 4.879830 6.157915 6.322198 5.819239 16 17 18 19 16 H 0.000000 17 S 3.982697 0.000000 18 O 4.775766 1.696883 0.000000 19 O 5.049129 1.456310 2.611276 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 0.541418 -0.125059 1.716907 2 6 0 0.334405 0.960945 0.712364 3 6 0 -0.401550 -1.457717 -0.052650 4 6 0 0.171540 -1.359652 1.338488 5 1 0 1.001717 0.126346 2.665409 6 1 0 0.278427 -2.258492 1.927492 7 1 0 -0.676225 -2.481919 -0.374034 8 1 0 0.656240 1.955469 1.069422 9 6 0 -1.526033 -0.428732 -0.185631 10 6 0 -1.070987 0.939860 0.169469 11 6 0 -2.757978 -0.762396 -0.569946 12 6 0 -1.800310 2.049251 0.021356 13 1 0 -3.049971 -1.772553 -0.822552 14 1 0 -3.568776 -0.052536 -0.662279 15 1 0 -2.805438 2.052593 -0.375853 16 1 0 -1.452301 3.035229 0.290991 17 16 0 1.368484 0.430241 -0.766876 18 8 0 0.613327 -1.070088 -1.008044 19 8 0 2.733867 0.271715 -0.285797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645484 0.9800056 0.8639603 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 351.2177716409 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000623 -0.000024 0.000164 Ang= -0.07 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) = -0.340878428605E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9990 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 -0.000071565 -0.000011578 0.000079125 2 6 0.000087956 0.000084734 -0.000004613 3 6 0.000015737 0.000025928 -0.000026771 4 6 0.000031907 -0.000027249 -0.000088793 5 1 0.000038912 0.000020109 -0.000032540 6 1 -0.000008232 -0.000013796 0.000041323 7 1 0.000012694 -0.000005609 -0.000000684 8 1 -0.000012653 -0.000008090 0.000006409 9 6 0.000030954 0.000035248 0.000042469 10 6 -0.000051798 -0.000036948 -0.000012282 11 6 -0.000022926 -0.000015924 -0.000033458 12 6 0.000040045 0.000014784 -0.000015624 13 1 -0.000001207 -0.000004447 -0.000002023 14 1 0.000001616 0.000003618 -0.000004042 15 1 -0.000015689 0.000005091 -0.000010317 16 1 -0.000007944 -0.000006131 0.000002857 17 16 -0.000065714 -0.000064710 -0.000027271 18 8 -0.000005887 -0.000006152 0.000032479 19 8 0.000003793 0.000011121 0.000053757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088793 RMS 0.000034857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075475 RMS 0.000014583 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 DE= -3.03D-07 DEPred=-3.96D-07 R= 7.64D-01 Trust test= 7.64D-01 RLast= 8.65D-03 DXMaxT set to 9.34D-01 ITU= 0 1 1 0 1 -1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 ITU= -1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00650 0.01213 0.01457 0.01556 Eigenvalues --- 0.01776 0.01827 0.01939 0.02349 0.03503 Eigenvalues --- 0.04436 0.04692 0.04948 0.06039 0.07142 Eigenvalues --- 0.07353 0.07929 0.09384 0.10100 0.11018 Eigenvalues --- 0.11755 0.12886 0.13899 0.15628 0.15998 Eigenvalues --- 0.16007 0.16792 0.17433 0.18951 0.20473 Eigenvalues --- 0.24922 0.25297 0.27211 0.27997 0.28069 Eigenvalues --- 0.28449 0.30054 0.30749 0.31305 0.31604 Eigenvalues --- 0.31659 0.31800 0.35180 0.36180 0.37193 Eigenvalues --- 0.37252 0.37693 0.66602 0.71897 0.77069 Eigenvalues --- 0.78597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.10223415D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84992 0.28714 -0.10418 -0.01788 -0.01500 Iteration 1 RMS(Cart)= 0.00157459 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82283 0.00000 -0.00005 0.00019 0.00015 2.82297 R2 2.53831 -0.00004 -0.00004 0.00006 0.00002 2.53833 R3 2.04818 -0.00002 0.00002 -0.00002 -0.00001 2.04818 R4 2.08740 0.00000 -0.00001 0.00005 0.00004 2.08743 R5 2.84735 -0.00004 -0.00001 -0.00010 -0.00011 2.84724 R6 3.55506 -0.00008 0.00007 -0.00053 -0.00046 3.55460 R7 2.84924 0.00001 -0.00004 0.00011 0.00007 2.84931 R8 2.09387 -0.00001 0.00000 0.00003 0.00003 2.09390 R9 2.89132 -0.00001 0.00004 0.00003 0.00006 2.89138 R10 2.73391 -0.00004 -0.00006 -0.00003 -0.00010 2.73382 R11 2.04078 0.00000 -0.00001 0.00008 0.00007 2.04086 R12 2.80687 0.00001 0.00003 -0.00005 -0.00003 2.80684 R13 2.51888 -0.00004 -0.00006 0.00003 -0.00002 2.51886 R14 2.52446 -0.00001 0.00000 0.00007 0.00006 2.52453 R15 2.04360 0.00000 -0.00001 0.00004 0.00003 2.04363 R16 2.04390 0.00000 -0.00001 0.00001 0.00000 2.04389 R17 2.04236 -0.00001 0.00000 0.00011 0.00011 2.04248 R18 2.04052 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 3.20664 0.00000 0.00009 0.00005 0.00014 3.20678 R20 2.75203 -0.00005 -0.00003 -0.00006 -0.00009 2.75194 A1 2.02707 0.00000 0.00002 -0.00013 -0.00011 2.02696 A2 2.07000 -0.00002 0.00003 -0.00009 -0.00006 2.06994 A3 2.18546 0.00002 -0.00006 0.00019 0.00013 2.18559 A4 1.97884 -0.00001 -0.00001 -0.00046 -0.00047 1.97837 A5 1.94055 0.00000 -0.00003 0.00035 0.00031 1.94087 A6 1.82090 0.00000 0.00006 -0.00026 -0.00020 1.82070 A7 1.98321 0.00000 0.00005 0.00006 0.00011 1.98332 A8 1.92624 0.00000 -0.00007 0.00034 0.00027 1.92651 A9 1.79819 0.00001 0.00001 0.00000 0.00001 1.79820 A10 2.00640 0.00001 -0.00002 0.00022 0.00020 2.00660 A11 1.89210 -0.00001 0.00009 -0.00033 -0.00024 1.89186 A12 1.90207 0.00000 -0.00004 0.00013 0.00009 1.90216 A13 1.99792 0.00000 -0.00002 -0.00010 -0.00011 1.99780 A14 1.80289 0.00000 0.00002 0.00001 0.00003 1.80292 A15 1.85248 0.00000 -0.00004 0.00009 0.00005 1.85253 A16 2.00908 0.00000 0.00000 0.00004 0.00004 2.00912 A17 2.19456 0.00001 -0.00004 0.00005 0.00001 2.19457 A18 2.07912 -0.00001 0.00005 -0.00005 -0.00001 2.07911 A19 1.95383 -0.00001 0.00001 -0.00005 -0.00004 1.95379 A20 2.13646 0.00000 -0.00001 0.00003 0.00001 2.13647 A21 2.19288 0.00001 -0.00001 0.00002 0.00001 2.19289 A22 1.96577 0.00000 -0.00003 -0.00002 -0.00005 1.96572 A23 2.13832 0.00000 -0.00001 0.00006 0.00005 2.13837 A24 2.17903 0.00000 0.00004 -0.00005 -0.00001 2.17902 A25 2.15403 0.00000 -0.00003 -0.00002 -0.00005 2.15397 A26 2.15696 0.00000 -0.00003 -0.00006 -0.00009 2.15687 A27 1.97220 0.00000 0.00006 0.00008 0.00014 1.97234 A28 2.15442 -0.00002 0.00003 -0.00016 -0.00013 2.15429 A29 1.97000 0.00001 0.00000 0.00004 0.00004 1.97004 A30 1.68762 0.00001 -0.00003 0.00002 -0.00001 1.68761 A31 1.86117 0.00000 -0.00020 0.00052 0.00032 1.86149 A32 1.94759 -0.00001 0.00032 -0.00065 -0.00033 1.94726 A33 2.04343 -0.00001 -0.00001 -0.00004 -0.00004 2.04338 A34 4.12442 -0.00001 0.00003 -0.00011 -0.00009 4.12433 A35 3.13494 -0.00001 -0.00041 -0.00011 -0.00052 3.13441 D1 -3.13880 0.00001 0.00027 -0.00032 -0.00005 -3.13885 D2 0.88444 0.00002 0.00025 -0.00032 -0.00007 0.88437 D3 -1.04239 0.00000 0.00022 -0.00033 -0.00011 -1.04249 D4 -0.03391 -0.00001 -0.00008 -0.00102 -0.00110 -0.03501 D5 -2.29386 0.00000 -0.00010 -0.00102 -0.00112 -2.29498 D6 2.06250 -0.00002 -0.00013 -0.00103 -0.00116 2.06135 D7 -0.00129 -0.00001 -0.00031 0.00006 -0.00025 -0.00154 D8 3.10807 0.00001 0.00013 0.00138 0.00151 3.10958 D9 -3.10343 0.00002 0.00007 0.00081 0.00088 -3.10255 D10 0.00592 0.00003 0.00051 0.00213 0.00264 0.00856 D11 -0.79006 -0.00001 -0.00010 0.00110 0.00100 -0.78906 D12 2.36297 0.00000 0.00015 0.00207 0.00222 2.36518 D13 -3.04770 0.00000 -0.00009 0.00137 0.00128 -3.04642 D14 0.10533 0.00001 0.00016 0.00234 0.00250 0.10783 D15 1.15130 0.00000 -0.00004 0.00094 0.00090 1.15220 D16 -1.97885 0.00000 0.00021 0.00191 0.00211 -1.97674 D17 1.00680 0.00001 -0.00005 0.00079 0.00075 1.00755 D18 -0.99935 0.00001 -0.00032 0.00134 0.00102 -0.99833 D19 3.13819 0.00000 -0.00007 0.00028 0.00021 3.13840 D20 1.13205 0.00000 -0.00034 0.00083 0.00048 1.13253 D21 -1.02178 0.00000 -0.00004 0.00051 0.00048 -1.02131 D22 -3.02793 0.00001 -0.00031 0.00106 0.00075 -3.02718 D23 3.10953 0.00001 0.00023 -0.00002 0.00021 3.10973 D24 -0.00212 -0.00001 -0.00018 -0.00125 -0.00143 -0.00354 D25 -0.91294 0.00000 0.00027 -0.00026 0.00001 -0.91294 D26 2.25860 -0.00001 -0.00014 -0.00149 -0.00163 2.25697 D27 1.09603 0.00000 0.00025 -0.00026 -0.00001 1.09602 D28 -2.01561 -0.00001 -0.00016 -0.00148 -0.00164 -2.01726 D29 0.94572 0.00000 -0.00014 0.00111 0.00097 0.94669 D30 -2.18913 0.00000 0.00025 0.00209 0.00234 -2.18679 D31 -3.07204 0.00000 -0.00010 0.00105 0.00094 -3.07110 D32 0.07630 0.00001 0.00029 0.00203 0.00231 0.07861 D33 -1.09539 0.00000 -0.00012 0.00107 0.00095 -1.09444 D34 2.05295 0.00001 0.00027 0.00205 0.00232 2.05527 D35 -0.92630 0.00001 -0.00003 0.00085 0.00082 -0.92548 D36 -3.06730 0.00000 0.00000 0.00052 0.00052 -3.06678 D37 1.10812 0.00001 0.00003 0.00058 0.00061 1.10874 D38 -0.10706 0.00000 0.00010 -0.00151 -0.00142 -0.10848 D39 3.02278 -0.00001 -0.00016 -0.00251 -0.00267 3.02011 D40 3.02752 -0.00001 -0.00031 -0.00253 -0.00284 3.02468 D41 -0.12582 -0.00001 -0.00057 -0.00352 -0.00409 -0.12991 D42 -0.00998 0.00000 -0.00061 -0.00055 -0.00116 -0.01115 D43 3.13228 0.00000 -0.00045 -0.00040 -0.00085 3.13143 D44 3.13931 0.00001 -0.00016 0.00057 0.00040 3.13971 D45 -0.00161 0.00001 0.00000 0.00072 0.00072 -0.00089 D46 3.13014 0.00000 0.00020 -0.00040 -0.00020 3.12994 D47 0.00142 0.00000 0.00048 0.00069 0.00117 0.00258 D48 3.13494 -0.00001 -0.00041 -0.00011 -0.00052 3.13441 D49 -0.06674 -0.00001 -0.00001 -0.00101 -0.00101 -0.06775 D50 1.86855 0.00000 -0.00016 -0.00060 -0.00075 1.86779 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006740 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-2.725929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060721 0.695267 -0.739754 2 6 0 1.455087 0.243038 -0.451947 3 6 0 0.830462 2.652052 0.432991 4 6 0 -0.267904 1.919475 -0.295260 5 1 0 -0.588889 0.042434 -1.311195 6 1 0 -1.219381 2.409145 -0.441075 7 1 0 0.567000 3.673905 0.770871 8 1 0 1.676528 -0.767315 -0.839687 9 6 0 1.370637 1.739506 1.535955 10 6 0 1.795108 0.418741 1.005324 11 6 0 1.427813 2.118498 2.812583 12 6 0 2.424507 -0.522355 1.714466 13 1 0 1.109718 3.092114 3.159580 14 1 0 1.797321 1.486053 3.608382 15 1 0 2.684797 -0.407835 2.757218 16 1 0 2.720592 -1.478982 1.310552 17 16 0 2.543232 1.522640 -1.298569 18 8 0 1.931263 2.876378 -0.478478 19 8 0 2.161943 1.530572 -2.704008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493854 0.000000 3 C 2.407663 2.641329 0.000000 4 C 1.343226 2.409084 1.507788 0.000000 5 H 1.083849 2.226294 3.444829 2.158341 0.000000 6 H 2.159919 3.441645 2.241618 1.079976 2.599221 7 H 3.377957 3.748977 1.108043 2.216241 4.342656 8 H 2.181734 1.104623 3.745345 3.360960 2.451556 9 C 2.825804 2.489639 1.530052 2.463849 3.850462 10 C 2.475855 1.506693 2.499157 2.863518 3.345340 11 C 4.063696 3.765004 2.510770 3.545948 5.038122 12 C 3.618464 2.493782 3.776244 4.153385 4.307454 13 H 4.695751 4.612986 2.775955 3.899851 5.672181 14 H 4.748412 4.260104 3.518164 4.437502 5.655110 15 H 4.509037 3.497794 4.266556 4.842771 5.241349 16 H 4.000753 2.770065 4.626894 4.802004 4.487864 17 S 2.675758 1.881012 2.684670 3.011078 3.464296 18 O 2.885211 2.676178 1.446673 2.405321 3.882760 19 O 2.995190 2.688711 3.587662 3.443468 3.423676 6 7 8 9 10 6 H 0.000000 7 H 2.501917 0.000000 8 H 4.316837 4.852771 0.000000 9 C 3.326448 2.230042 3.467188 0.000000 10 C 3.891134 3.487021 2.196554 1.485317 0.000000 11 C 4.204569 2.707190 4.661421 1.332923 2.508041 12 C 5.149561 4.685008 2.672671 2.501704 1.335922 13 H 4.342334 2.517728 5.586645 2.129269 3.501072 14 H 5.133293 3.788384 4.987742 2.131021 2.813374 15 H 5.779884 5.009116 3.752806 2.798137 2.131644 16 H 5.805956 5.610834 2.494006 3.497406 2.133316 17 S 3.959601 3.579946 2.491112 3.075148 2.661992 18 O 3.185320 2.014482 3.670403 2.380068 2.874054 19 O 4.162464 4.383207 2.998600 4.318229 3.889714 11 12 13 14 15 11 C 0.000000 12 C 3.028757 0.000000 13 H 1.081443 4.108700 0.000000 14 H 1.081582 2.830898 1.803789 0.000000 15 H 2.822310 1.080832 3.859069 2.258076 0.000000 16 H 4.107218 1.079790 5.187363 3.863145 1.800410 17 S 4.301252 3.643415 4.938957 4.963455 4.494016 18 O 3.414517 4.074761 3.735899 4.318955 4.671573 19 O 5.596193 4.879175 6.158510 6.323069 5.818572 16 17 18 19 16 H 0.000000 17 S 3.981042 0.000000 18 O 4.774183 1.696956 0.000000 19 O 5.048385 1.456263 2.611013 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 0.541326 -0.127887 1.716590 2 6 0 0.334385 0.959816 0.713756 3 6 0 -0.401747 -1.457464 -0.055324 4 6 0 0.171488 -1.361823 1.335963 5 1 0 1.002405 0.121846 2.665151 6 1 0 0.277090 -2.261531 1.923946 7 1 0 -0.676635 -2.481023 -0.378623 8 1 0 0.656246 1.953580 1.072965 9 6 0 -1.526288 -0.428200 -0.186027 10 6 0 -1.070754 0.939887 0.170332 11 6 0 -2.758997 -0.761510 -0.568146 12 6 0 -1.799034 2.049914 0.021544 13 1 0 -3.051361 -1.771407 -0.821426 14 1 0 -3.569942 -0.051510 -0.658080 15 1 0 -2.803982 2.053911 -0.376277 16 1 0 -1.450586 3.035611 0.291602 17 16 0 1.368788 0.431427 -0.765778 18 8 0 0.612877 -1.068079 -1.010196 19 8 0 2.733859 0.270741 -0.284672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649567 0.9801071 0.8638818 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 351.2230491946 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000606 -0.000014 0.000139 Ang= -0.07 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) = -0.340880144407E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9990 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 -0.000021975 0.000053593 0.000046366 2 6 -0.000014298 0.000023584 -0.000060886 3 6 0.000044456 0.000021051 -0.000014541 4 6 -0.000028089 -0.000069617 0.000015245 5 1 0.000020779 0.000009887 0.000008371 6 1 0.000032193 0.000001604 -0.000009526 7 1 0.000002677 -0.000015845 -0.000015753 8 1 0.000018190 -0.000007709 0.000019985 9 6 -0.000081758 0.000000896 0.000052630 10 6 0.000057812 -0.000034613 -0.000003972 11 6 0.000016735 0.000005059 -0.000033949 12 6 -0.000030029 0.000031604 0.000008928 13 1 -0.000000543 -0.000016421 0.000004238 14 1 -0.000000367 0.000010855 0.000002887 15 1 -0.000005540 0.000004188 -0.000042330 16 1 -0.000007165 -0.000000827 0.000000912 17 16 0.000015990 0.000006484 -0.000006742 18 8 -0.000009543 -0.000014198 0.000018739 19 8 -0.000009526 -0.000009576 0.000009398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081758 RMS 0.000027310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062011 RMS 0.000013995 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 DE= -1.72D-07 DEPred=-2.73D-07 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.02D-02 DXMaxT set to 9.34D-01 ITU= 0 0 1 1 0 1 -1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 ITU= 0 -1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.00680 0.01215 0.01501 0.01574 Eigenvalues --- 0.01692 0.01839 0.02004 0.02377 0.03450 Eigenvalues --- 0.04401 0.04666 0.04956 0.06065 0.07077 Eigenvalues --- 0.07337 0.08190 0.09449 0.10916 0.11034 Eigenvalues --- 0.11764 0.13004 0.14076 0.15439 0.16000 Eigenvalues --- 0.16007 0.16724 0.17311 0.18969 0.20514 Eigenvalues --- 0.24918 0.25269 0.27310 0.27928 0.28038 Eigenvalues --- 0.28487 0.30057 0.30791 0.31335 0.31627 Eigenvalues --- 0.31723 0.32068 0.35036 0.36090 0.37226 Eigenvalues --- 0.37300 0.37749 0.66930 0.72279 0.77296 Eigenvalues --- 0.78659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.13449922D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78155 0.20884 -0.03254 0.04442 -0.00227 Iteration 1 RMS(Cart)= 0.00017619 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.00001 -0.00004 0.00002 -0.00001 2.82296 R2 2.53833 -0.00006 0.00000 -0.00007 -0.00007 2.53826 R3 2.04818 -0.00002 0.00000 -0.00005 -0.00005 2.04813 R4 2.08743 0.00000 -0.00001 0.00002 0.00000 2.08744 R5 2.84724 -0.00002 0.00003 -0.00004 -0.00001 2.84723 R6 3.55460 -0.00001 0.00005 -0.00006 -0.00001 3.55459 R7 2.84931 0.00000 -0.00001 0.00002 0.00001 2.84932 R8 2.09390 -0.00002 -0.00001 -0.00004 -0.00005 2.09385 R9 2.89138 -0.00001 -0.00002 -0.00001 -0.00003 2.89135 R10 2.73382 -0.00001 0.00003 -0.00007 -0.00005 2.73377 R11 2.04086 -0.00003 -0.00003 -0.00004 -0.00006 2.04080 R12 2.80684 0.00001 0.00001 0.00007 0.00008 2.80692 R13 2.51886 -0.00003 0.00003 -0.00009 -0.00006 2.51880 R14 2.52453 -0.00006 -0.00003 -0.00004 -0.00007 2.52446 R15 2.04363 -0.00001 -0.00001 -0.00002 -0.00003 2.04360 R16 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R17 2.04248 -0.00004 -0.00006 -0.00005 -0.00011 2.04237 R18 2.04051 0.00000 0.00001 0.00000 0.00001 2.04052 R19 3.20678 0.00000 0.00001 0.00002 0.00002 3.20680 R20 2.75194 -0.00001 0.00002 -0.00004 -0.00002 2.75191 A1 2.02696 0.00001 0.00003 0.00001 0.00004 2.02700 A2 2.06994 -0.00001 0.00000 -0.00009 -0.00008 2.06986 A3 2.18559 0.00000 -0.00003 0.00008 0.00005 2.18564 A4 1.97837 0.00002 0.00013 -0.00003 0.00010 1.97847 A5 1.94087 -0.00002 -0.00011 -0.00001 -0.00012 1.94075 A6 1.82070 0.00001 0.00006 0.00004 0.00010 1.82080 A7 1.98332 -0.00001 -0.00001 -0.00008 -0.00009 1.98323 A8 1.92651 0.00000 -0.00008 0.00007 -0.00002 1.92650 A9 1.79820 0.00001 0.00001 0.00003 0.00004 1.79823 A10 2.00660 0.00000 -0.00005 0.00004 -0.00002 2.00659 A11 1.89186 -0.00001 0.00002 -0.00017 -0.00015 1.89171 A12 1.90216 0.00000 0.00003 0.00008 0.00011 1.90227 A13 1.99780 0.00000 0.00002 0.00004 0.00006 1.99786 A14 1.80292 0.00000 -0.00001 -0.00004 -0.00005 1.80287 A15 1.85253 0.00001 0.00000 0.00008 0.00008 1.85261 A16 2.00912 0.00000 -0.00001 -0.00002 -0.00003 2.00909 A17 2.19457 0.00001 0.00000 0.00006 0.00005 2.19462 A18 2.07911 -0.00001 0.00000 -0.00004 -0.00004 2.07907 A19 1.95379 -0.00002 0.00001 -0.00009 -0.00008 1.95371 A20 2.13647 0.00001 0.00000 0.00003 0.00003 2.13650 A21 2.19289 0.00001 0.00000 0.00006 0.00005 2.19294 A22 1.96572 0.00001 0.00002 0.00000 0.00003 1.96575 A23 2.13837 0.00000 -0.00002 0.00000 -0.00002 2.13835 A24 2.17902 0.00000 0.00000 0.00000 0.00000 2.17902 A25 2.15397 0.00000 0.00001 0.00001 0.00002 2.15399 A26 2.15687 0.00001 0.00003 0.00002 0.00004 2.15691 A27 1.97234 -0.00001 -0.00004 -0.00002 -0.00006 1.97229 A28 2.15429 -0.00001 0.00002 -0.00007 -0.00004 2.15425 A29 1.97004 0.00001 0.00000 0.00002 0.00002 1.97006 A30 1.68761 -0.00001 0.00004 -0.00012 -0.00008 1.68753 A31 1.86149 -0.00002 -0.00005 -0.00008 -0.00013 1.86136 A32 1.94726 0.00001 -0.00006 0.00013 0.00006 1.94733 A33 2.04338 0.00001 -0.00004 0.00012 0.00008 2.04346 A34 4.12433 0.00000 0.00003 -0.00005 -0.00002 4.12431 A35 3.13441 -0.00001 0.00026 -0.00018 0.00009 3.13450 D1 -3.13885 0.00000 0.00001 -0.00008 -0.00007 -3.13891 D2 0.88437 0.00001 0.00001 0.00007 0.00008 0.88445 D3 -1.04249 0.00001 0.00002 0.00002 0.00003 -1.04246 D4 -0.03501 -0.00001 0.00012 -0.00021 -0.00009 -0.03509 D5 -2.29498 0.00000 0.00012 -0.00007 0.00006 -2.29492 D6 2.06135 0.00000 0.00013 -0.00012 0.00001 2.06136 D7 -0.00154 -0.00001 0.00011 -0.00013 -0.00001 -0.00155 D8 3.10958 -0.00002 -0.00037 -0.00010 -0.00048 3.10910 D9 -3.10255 0.00001 -0.00001 0.00002 0.00001 -3.10254 D10 0.00856 -0.00001 -0.00049 0.00004 -0.00045 0.00811 D11 -0.78906 0.00000 -0.00029 0.00036 0.00007 -0.78900 D12 2.36518 -0.00001 -0.00075 0.00027 -0.00048 2.36470 D13 -3.04642 0.00000 -0.00036 0.00047 0.00011 -3.04630 D14 0.10783 -0.00001 -0.00082 0.00038 -0.00043 0.10740 D15 1.15220 0.00001 -0.00026 0.00041 0.00015 1.15235 D16 -1.97674 0.00000 -0.00072 0.00032 -0.00039 -1.97713 D17 1.00755 -0.00002 -0.00020 0.00019 -0.00001 1.00754 D18 -0.99833 -0.00001 -0.00013 0.00012 -0.00001 -0.99834 D19 3.13840 0.00001 -0.00005 0.00021 0.00016 3.13856 D20 1.13253 0.00001 0.00001 0.00015 0.00016 1.13269 D21 -1.02131 0.00000 -0.00010 0.00017 0.00007 -1.02124 D22 -3.02718 0.00000 -0.00003 0.00010 0.00007 -3.02711 D23 3.10973 -0.00001 -0.00007 -0.00007 -0.00013 3.10960 D24 -0.00354 0.00000 0.00038 -0.00009 0.00030 -0.00325 D25 -0.91294 -0.00002 -0.00006 -0.00013 -0.00020 -0.91313 D26 2.25697 -0.00001 0.00039 -0.00016 0.00023 2.25720 D27 1.09602 -0.00001 -0.00004 -0.00009 -0.00013 1.09589 D28 -2.01726 0.00001 0.00041 -0.00011 0.00030 -2.01696 D29 0.94669 0.00001 -0.00023 0.00053 0.00030 0.94698 D30 -2.18679 0.00000 -0.00056 0.00035 -0.00022 -2.18700 D31 -3.07110 0.00000 -0.00027 0.00046 0.00019 -3.07090 D32 0.07861 -0.00001 -0.00060 0.00028 -0.00032 0.07829 D33 -1.09444 0.00001 -0.00027 0.00048 0.00020 -1.09424 D34 2.05527 0.00000 -0.00061 0.00030 -0.00031 2.05496 D35 -0.92548 0.00001 -0.00018 0.00034 0.00015 -0.92533 D36 -3.06678 0.00001 -0.00013 0.00028 0.00015 -3.06664 D37 1.10874 0.00000 -0.00014 0.00022 0.00007 1.10881 D38 -0.10848 -0.00001 0.00039 -0.00061 -0.00022 -0.10870 D39 3.02011 0.00000 0.00085 -0.00052 0.00034 3.02045 D40 3.02468 0.00000 0.00073 -0.00042 0.00031 3.02499 D41 -0.12991 0.00001 0.00120 -0.00033 0.00087 -0.12905 D42 -0.01115 0.00001 0.00042 0.00012 0.00054 -0.01061 D43 3.13143 0.00001 0.00031 0.00004 0.00035 3.13178 D44 3.13971 0.00000 0.00004 -0.00008 -0.00004 3.13967 D45 -0.00089 0.00000 -0.00007 -0.00017 -0.00023 -0.00113 D46 3.12994 -0.00001 -0.00003 0.00005 0.00002 3.12996 D47 0.00258 -0.00002 -0.00054 -0.00005 -0.00059 0.00199 D48 3.13441 -0.00001 0.00026 -0.00018 0.00009 3.13450 D49 -0.06775 0.00001 0.00025 -0.00035 -0.00010 -0.06785 D50 1.86779 -0.00002 0.00020 -0.00047 -0.00027 1.86753 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-6.203369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,17) 1.881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5301 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4467 -DE/DX = 0.0 ! ! R11 R(4,6) 1.08 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4853 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3359 -DE/DX = -0.0001 ! ! R15 R(11,13) 1.0814 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1363 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5989 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2254 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3522 -DE/DX = 0.0 ! ! A5 A(1,2,10) 111.2036 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3185 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.6359 -DE/DX = 0.0 ! ! A8 A(8,2,17) 110.381 -DE/DX = 0.0 ! ! A9 A(10,2,17) 103.0291 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9699 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.3956 -DE/DX = 0.0 ! ! A12 A(4,3,18) 108.9857 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.4658 -DE/DX = 0.0 ! ! A14 A(7,3,18) 103.2998 -DE/DX = 0.0 ! ! A15 A(9,3,18) 106.1423 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.114 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7393 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1242 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.9441 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.4108 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.6433 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.6273 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.5195 -DE/DX = 0.0 ! ! A24 A(9,10,12) 124.8488 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.4135 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.5794 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.007 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4318 -DE/DX = 0.0 ! ! A29 A(15,12,16) 112.875 -DE/DX = 0.0 ! ! A30 A(2,17,18) 96.6931 -DE/DX = 0.0 ! ! A31 A(2,17,19) 106.6558 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.57 -DE/DX = 0.0 ! ! A33 A(3,18,17) 117.0772 -DE/DX = 0.0 ! ! A34 L(10,12,16,15,-1) 236.3068 -DE/DX = 0.0 ! ! A35 L(10,12,16,15,-2) 179.5886 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8427 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.6705 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -59.7305 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0057 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -131.4924 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 118.1066 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0881 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1658 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7633 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4906 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -45.21 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 135.5151 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -174.5467 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) 6.1784 -DE/DX = 0.0 ! ! D15 D(17,2,10,9) 66.0162 -DE/DX = 0.0 ! ! D16 D(17,2,10,12) -113.2587 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 57.7281 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -57.1999 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 179.8172 -DE/DX = 0.0 ! ! D20 D(8,2,17,19) 64.8891 -DE/DX = 0.0 ! ! D21 D(10,2,17,18) -58.5165 -DE/DX = 0.0 ! ! D22 D(10,2,17,19) -173.4446 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.1745 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.2031 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -52.3074 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 129.315 -DE/DX = 0.0 ! ! D27 D(18,3,4,1) 62.7972 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) -115.5804 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 54.2411 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -125.2938 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -175.9609 -DE/DX = 0.0 ! ! D32 D(7,3,9,11) 4.5042 -DE/DX = 0.0 ! ! D33 D(18,3,9,10) -62.7069 -DE/DX = 0.0 ! ! D34 D(18,3,9,11) 117.7582 -DE/DX = 0.0 ! ! D35 D(4,3,18,17) -53.0261 -DE/DX = 0.0 ! ! D36 D(7,3,18,17) -175.7138 -DE/DX = 0.0 ! ! D37 D(9,3,18,17) 63.5258 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -6.2153 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) 173.0396 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) 173.3015 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) -7.4435 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -0.6386 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) 179.4179 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.8923 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -0.0512 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 179.3324 -DE/DX = 0.0 ! ! D47 D(9,10,12,15) 0.1479 -DE/DX = 0.0 ! ! D48 D(10,12,15,16) 179.5886 -DE/DX = 0.0 ! ! D49 D(2,17,18,3) -3.8816 -DE/DX = 0.0 ! ! D50 D(19,17,18,3) 107.0168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060721 0.695267 -0.739754 2 6 0 1.455087 0.243038 -0.451947 3 6 0 0.830462 2.652052 0.432991 4 6 0 -0.267904 1.919475 -0.295260 5 1 0 -0.588889 0.042434 -1.311195 6 1 0 -1.219381 2.409145 -0.441075 7 1 0 0.567000 3.673905 0.770871 8 1 0 1.676528 -0.767315 -0.839687 9 6 0 1.370637 1.739506 1.535955 10 6 0 1.795108 0.418741 1.005324 11 6 0 1.427813 2.118498 2.812583 12 6 0 2.424507 -0.522355 1.714466 13 1 0 1.109718 3.092114 3.159580 14 1 0 1.797321 1.486053 3.608382 15 1 0 2.684797 -0.407835 2.757218 16 1 0 2.720592 -1.478982 1.310552 17 16 0 2.543232 1.522640 -1.298569 18 8 0 1.931263 2.876378 -0.478478 19 8 0 2.161943 1.530572 -2.704008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493854 0.000000 3 C 2.407663 2.641329 0.000000 4 C 1.343226 2.409084 1.507788 0.000000 5 H 1.083849 2.226294 3.444829 2.158341 0.000000 6 H 2.159919 3.441645 2.241618 1.079976 2.599221 7 H 3.377957 3.748977 1.108043 2.216241 4.342656 8 H 2.181734 1.104623 3.745345 3.360960 2.451556 9 C 2.825804 2.489639 1.530052 2.463849 3.850462 10 C 2.475855 1.506693 2.499157 2.863518 3.345340 11 C 4.063696 3.765004 2.510770 3.545948 5.038122 12 C 3.618464 2.493782 3.776244 4.153385 4.307454 13 H 4.695751 4.612986 2.775955 3.899851 5.672181 14 H 4.748412 4.260104 3.518164 4.437502 5.655110 15 H 4.509037 3.497794 4.266556 4.842771 5.241349 16 H 4.000753 2.770065 4.626894 4.802004 4.487864 17 S 2.675758 1.881012 2.684670 3.011078 3.464296 18 O 2.885211 2.676178 1.446673 2.405321 3.882760 19 O 2.995190 2.688711 3.587662 3.443468 3.423676 6 7 8 9 10 6 H 0.000000 7 H 2.501917 0.000000 8 H 4.316837 4.852771 0.000000 9 C 3.326448 2.230042 3.467188 0.000000 10 C 3.891134 3.487021 2.196554 1.485317 0.000000 11 C 4.204569 2.707190 4.661421 1.332923 2.508041 12 C 5.149561 4.685008 2.672671 2.501704 1.335922 13 H 4.342334 2.517728 5.586645 2.129269 3.501072 14 H 5.133293 3.788384 4.987742 2.131021 2.813374 15 H 5.779884 5.009116 3.752806 2.798137 2.131644 16 H 5.805956 5.610834 2.494006 3.497406 2.133316 17 S 3.959601 3.579946 2.491112 3.075148 2.661992 18 O 3.185320 2.014482 3.670403 2.380068 2.874054 19 O 4.162464 4.383207 2.998600 4.318229 3.889714 11 12 13 14 15 11 C 0.000000 12 C 3.028757 0.000000 13 H 1.081443 4.108700 0.000000 14 H 1.081582 2.830898 1.803789 0.000000 15 H 2.822310 1.080832 3.859069 2.258076 0.000000 16 H 4.107218 1.079790 5.187363 3.863145 1.800410 17 S 4.301252 3.643415 4.938957 4.963455 4.494016 18 O 3.414517 4.074761 3.735899 4.318955 4.671573 19 O 5.596193 4.879175 6.158510 6.323069 5.818572 16 17 18 19 16 H 0.000000 17 S 3.981042 0.000000 18 O 4.774183 1.696956 0.000000 19 O 5.048385 1.456263 2.611013 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 0.541326 -0.127887 1.716590 2 6 0 0.334385 0.959816 0.713756 3 6 0 -0.401747 -1.457464 -0.055324 4 6 0 0.171488 -1.361823 1.335963 5 1 0 1.002405 0.121846 2.665151 6 1 0 0.277090 -2.261531 1.923946 7 1 0 -0.676635 -2.481023 -0.378623 8 1 0 0.656246 1.953580 1.072965 9 6 0 -1.526288 -0.428200 -0.186027 10 6 0 -1.070754 0.939887 0.170332 11 6 0 -2.758997 -0.761510 -0.568146 12 6 0 -1.799034 2.049914 0.021544 13 1 0 -3.051361 -1.771407 -0.821426 14 1 0 -3.569942 -0.051510 -0.658080 15 1 0 -2.803982 2.053911 -0.376277 16 1 0 -1.450586 3.035611 0.291602 17 16 0 1.368788 0.431427 -0.765778 18 8 0 0.612877 -1.068079 -1.010196 19 8 0 2.733859 0.270741 -0.284672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649567 0.9801071 0.8638818 ********************************************************************** 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 -- -1.17484 -1.11397 -1.04102 -1.01046 -0.99283 Alpha occ. eigenvalues -- -0.90433 -0.86732 -0.80176 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61299 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45599 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40026 -0.38627 -0.36633 -0.32433 Alpha virt. eigenvalues -- -0.01178 -0.00286 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11179 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18444 0.18839 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20497 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22624 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17484 -1.11397 -1.04102 -1.01046 -0.99283 1 1 C 1S 0.21968 -0.17920 -0.07494 0.44144 -0.09939 2 1PX -0.02101 0.05278 0.02046 -0.02674 0.01939 3 1PY -0.00463 0.03892 -0.05326 -0.04909 0.12496 4 1PZ -0.10010 0.05910 0.01428 -0.05547 -0.00803 5 2 C 1S 0.28222 -0.14396 -0.20811 0.25211 0.20629 6 1PX 0.01907 0.09724 0.08572 0.03625 -0.06457 7 1PY -0.08804 0.05446 -0.02948 -0.08457 0.06847 8 1PZ -0.04889 -0.01652 0.00575 0.09615 -0.06266 9 3 C 1S 0.22265 -0.32572 0.17609 -0.07242 -0.27408 10 1PX 0.05908 -0.01481 0.15984 0.05486 0.11654 11 1PY 0.08887 -0.08002 0.00112 -0.02287 0.02593 12 1PZ 0.00389 0.00120 -0.10515 0.16041 -0.10206 13 4 C 1S 0.19175 -0.22666 0.03524 0.32549 -0.27047 14 1PX 0.00321 0.02633 0.00757 0.05053 0.03510 15 1PY 0.08142 -0.06164 -0.03503 0.13572 -0.00531 16 1PZ -0.05925 0.06793 -0.05444 0.06011 0.03374 17 5 H 1S 0.05918 -0.04574 -0.03102 0.16769 -0.03108 18 6 H 1S 0.04644 -0.06482 0.01624 0.11323 -0.11178 19 7 H 1S 0.05722 -0.10946 0.06963 -0.05337 -0.13527 20 8 H 1S 0.08820 -0.03357 -0.09774 0.09594 0.10448 21 9 C 1S 0.15918 -0.29676 -0.21379 -0.32532 -0.26865 22 1PX 0.07400 -0.06128 0.08515 0.13131 0.07636 23 1PY 0.00922 0.00195 -0.11433 0.01277 0.17317 24 1PZ 0.01951 -0.01741 -0.01842 0.06988 0.02000 25 10 C 1S 0.18035 -0.25091 -0.39761 -0.11006 0.27676 26 1PX 0.06384 -0.00896 0.05183 0.14815 0.02919 27 1PY -0.04676 0.06066 -0.05809 0.01218 0.18084 28 1PZ 0.00782 0.00090 0.00251 0.08061 0.01135 29 11 C 1S 0.04093 -0.13490 -0.18235 -0.35931 -0.30135 30 1PX 0.03465 -0.07586 -0.05067 -0.09912 -0.09126 31 1PY 0.00745 -0.01701 -0.05138 -0.03614 0.02269 32 1PZ 0.00994 -0.02301 -0.02732 -0.02401 -0.02799 33 12 C 1S 0.05278 -0.11031 -0.32603 -0.15151 0.31610 34 1PX 0.02877 -0.03201 -0.06467 0.01058 0.08160 35 1PY -0.03307 0.05993 0.10817 0.05675 -0.05430 36 1PZ 0.00518 -0.00542 -0.01445 0.01593 0.01915 37 13 H 1S 0.01300 -0.04653 -0.05223 -0.13496 -0.13520 38 14 H 1S 0.01163 -0.04426 -0.08573 -0.14377 -0.09390 39 15 H 1S 0.01403 -0.03963 -0.12364 -0.08235 0.10200 40 16 H 1S 0.01853 -0.03358 -0.11811 -0.04117 0.13783 41 17 S 1S 0.52277 0.27343 0.01953 -0.04692 0.11107 42 1PX 0.08356 0.28350 -0.07699 -0.04398 -0.16370 43 1PY -0.10778 -0.00353 -0.14176 0.07035 -0.05695 44 1PZ 0.16685 0.05730 -0.05580 0.06094 -0.00882 45 1D 0 -0.02317 -0.02163 -0.00836 0.01754 -0.00102 46 1D+1 0.01769 0.03893 0.00028 -0.01641 -0.01565 47 1D-1 0.00384 0.00045 -0.00073 0.00051 0.01258 48 1D+2 0.03957 0.04549 -0.02104 -0.00596 -0.02507 49 1D-2 0.00325 -0.01221 0.02174 -0.00748 0.01315 50 18 O 1S 0.30174 -0.20413 0.59891 -0.29478 0.33271 51 1PX -0.00404 0.12758 -0.06049 0.04019 0.06336 52 1PY 0.10051 0.02789 0.02211 -0.01397 0.10101 53 1PZ 0.11692 -0.09065 0.11232 -0.01401 -0.01494 54 19 O 1S 0.39420 0.49871 -0.10824 -0.10960 -0.21240 55 1PX -0.22877 -0.20495 0.02714 0.02811 0.02793 56 1PY 0.01121 0.02731 -0.02795 0.00670 -0.01512 57 1PZ -0.05392 -0.07609 0.00411 0.02951 0.01720 6 7 8 9 10 O O O O O Eigenvalues -- -0.90433 -0.86732 -0.80176 -0.78428 -0.71286 1 1 C 1S -0.10874 0.31956 -0.17879 0.16369 -0.22793 2 1PX -0.03158 0.02417 -0.05196 -0.03115 -0.09241 3 1PY -0.16092 -0.17517 -0.23450 -0.00451 -0.12043 4 1PZ 0.02978 0.09912 -0.03037 0.06477 -0.08707 5 2 C 1S -0.27641 -0.22360 -0.27476 -0.11306 0.12888 6 1PX -0.08635 0.05709 -0.04178 -0.16731 -0.20620 7 1PY 0.04263 -0.05870 -0.09534 -0.10483 0.14105 8 1PZ -0.00694 0.11279 -0.21476 0.10656 -0.12244 9 3 C 1S 0.29282 -0.28845 -0.08225 -0.18969 -0.09896 10 1PX 0.07888 0.10306 -0.06625 -0.00949 0.18836 11 1PY -0.08125 -0.01628 0.10087 0.16908 -0.10961 12 1PZ 0.05298 0.04192 0.22019 -0.08924 0.13366 13 4 C 1S 0.24741 0.24700 0.21672 -0.10068 0.25163 14 1PX -0.04015 0.11784 -0.02909 0.04029 -0.01300 15 1PY -0.09004 0.10011 -0.04744 0.15602 -0.19329 16 1PZ -0.07413 0.19264 0.01272 0.11012 0.00815 17 5 H 1S -0.06128 0.17650 -0.14294 0.09856 -0.19451 18 6 H 1S 0.12953 0.13164 0.12284 -0.08541 0.21842 19 7 H 1S 0.14704 -0.13479 -0.11567 -0.16320 -0.03240 20 8 H 1S -0.11356 -0.09669 -0.22229 -0.11519 0.07216 21 9 C 1S -0.12496 -0.10444 0.13884 0.22585 -0.20161 22 1PX 0.15762 -0.24774 0.08043 0.08786 -0.09510 23 1PY 0.01065 0.03841 0.12895 0.22675 0.13858 24 1PZ 0.05334 -0.05074 0.06769 0.05692 0.02939 25 10 C 1S 0.11746 -0.10162 0.10423 0.23463 0.22375 26 1PX -0.14669 -0.18739 -0.07825 -0.05652 0.16080 27 1PY 0.16513 0.12676 -0.14479 -0.24229 0.06170 28 1PZ -0.02594 -0.02686 -0.09050 -0.00998 0.07159 29 11 C 1S -0.31392 0.27801 -0.15259 -0.18016 0.19343 30 1PX -0.02443 -0.06896 0.06566 0.11165 -0.22110 31 1PY -0.00472 0.03312 0.06341 0.10637 -0.00400 32 1PZ -0.00506 -0.01059 0.03679 0.04611 -0.04610 33 12 C 1S 0.37976 0.24376 -0.05601 -0.21311 -0.22151 34 1PX 0.01246 -0.06668 -0.01651 0.02791 0.19151 35 1PY -0.01921 0.01918 -0.07804 -0.16691 -0.16842 36 1PZ 0.00500 -0.01473 -0.02987 0.00417 0.05565 37 13 H 1S -0.13677 0.12212 -0.12072 -0.16554 0.14046 38 14 H 1S -0.13016 0.17305 -0.07905 -0.10093 0.18437 39 15 H 1S 0.16305 0.15457 -0.01652 -0.12142 -0.21808 40 16 H 1S 0.16836 0.10820 -0.07569 -0.18202 -0.15612 41 17 S 1S -0.20609 -0.03164 0.33903 -0.31889 -0.13031 42 1PX 0.16879 0.03474 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1.12100 30 1PX 1.04351 31 1PY 1.14178 32 1PZ 1.01451 33 12 C 1S 1.12113 34 1PX 1.11303 35 1PY 1.07408 36 1PZ 1.07630 37 13 H 1S 0.84101 38 14 H 1S 0.84058 39 15 H 1S 0.83486 40 16 H 1S 0.83819 41 17 S 1S 1.85312 42 1PX 0.73961 43 1PY 0.81739 44 1PZ 1.03846 45 1D 0 0.04854 46 1D+1 0.09435 47 1D-1 0.02513 48 1D+2 0.08314 49 1D-2 0.11282 50 18 O 1S 1.87969 51 1PX 1.57567 52 1PY 1.55187 53 1PZ 1.56547 54 19 O 1S 1.88289 55 1PX 1.34879 56 1PY 1.68104 57 1PZ 1.74683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269304 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845593 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 0.850703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818499 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047503 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909702 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320796 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384534 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 0.841007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840580 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834859 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572705 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 6.659546 Mulliken charges: 1 1 C -0.062065 2 C -0.422801 3 C 0.161631 4 C -0.269304 5 H 0.154407 6 H 0.169317 7 H 0.149297 8 H 0.181501 9 C -0.047503 10 C 0.090298 11 C -0.320796 12 C -0.384534 13 H 0.158993 14 H 0.159420 15 H 0.165141 16 H 0.161806 17 S 1.187442 18 O -0.572705 19 O -0.659546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092342 2 C -0.241299 3 C 0.310928 4 C -0.099987 9 C -0.047503 10 C 0.090298 11 C -0.002382 12 C -0.057588 17 S 1.187442 18 O -0.572705 19 O -0.659546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6568 Y= 1.1127 Z= 0.5425 Tot= 3.8607 N-N= 3.512230491946D+02 E-N=-6.304163775914D+02 KE=-3.450264960461D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174844 -0.998958 2 O -1.113975 -0.984394 3 O -1.041016 -0.953601 4 O -1.010459 -0.991913 5 O -0.992834 -0.953020 6 O -0.904332 -0.877154 7 O -0.867324 -0.847395 8 O -0.801759 -0.734032 9 O -0.784277 -0.744134 10 O -0.712857 -0.711321 11 O -0.646207 -0.615955 12 O -0.640468 -0.560222 13 O -0.612987 -0.600416 14 O -0.600738 -0.537668 15 O -0.560654 -0.515130 16 O -0.549662 -0.451269 17 O -0.531207 -0.498894 18 O -0.525222 -0.499889 19 O -0.509946 -0.482453 20 O -0.484391 -0.402260 21 O -0.477753 -0.417314 22 O -0.474137 -0.393973 23 O -0.455992 -0.424302 24 O -0.436561 -0.417060 25 O -0.410830 -0.334255 26 O -0.400258 -0.294421 27 O -0.386275 -0.372213 28 O -0.366332 -0.359576 29 O -0.324327 -0.278134 30 V -0.011779 -0.278040 31 V -0.002856 -0.160296 32 V 0.013840 -0.209433 33 V 0.030727 -0.194158 34 V 0.046155 -0.141368 35 V 0.055575 -0.241836 36 V 0.111788 -0.210024 37 V 0.114553 -0.160568 38 V 0.126666 -0.216753 39 V 0.130983 -0.218847 40 V 0.135339 -0.214660 41 V 0.146385 -0.230472 42 V 0.184436 -0.243452 43 V 0.188385 -0.243455 44 V 0.194551 -0.178971 45 V 0.198096 -0.200385 46 V 0.202615 -0.147691 47 V 0.204970 -0.166177 48 V 0.205801 -0.227455 49 V 0.208982 -0.166589 50 V 0.211243 -0.218833 51 V 0.213809 -0.220723 52 V 0.215880 -0.261200 53 V 0.217655 -0.247157 54 V 0.226243 -0.246557 55 V 0.226790 -0.129207 56 V 0.231193 -0.117538 57 V 0.265759 -0.035415 Total kinetic energy from orbitals=-3.450264960461D+01 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RPM6|ZDO|C8H8O2S1|ST4215|24-Oct-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.0607210078,0.6952665532,-0.739 7541131|C,1.4550868495,0.2430381887,-0.4519472155|C,0.8304617118,2.652 0520163,0.4329910019|C,-0.267903815,1.9194745183,-0.2952595209|H,-0.58 88887437,0.0424338376,-1.3111947083|H,-1.2193810759,2.4091453894,-0.44 10752931|H,0.5670000913,3.6739052507,0.7708711001|H,1.6765282786,-0.76 7314953,-0.8396865393|C,1.370636534,1.7395056665,1.5359551517|C,1.7951 075253,0.4187405338,1.0053235594|C,1.4278131613,2.1184984497,2.8125828 393|C,2.4245074379,-0.5223550399,1.7144655823|H,1.1097184481,3.0921144 541,3.159579551|H,1.7973213668,1.4860531843,3.6083822294|H,2.684796688 2,-0.4078353825,2.7572176072|H,2.7205922767,-1.478981747,1.3105517645| S,2.5432315081,1.5226397835,-1.2985685259|O,1.931263266,2.8763779712,- 0.4784782912|O,2.1619433334,1.5305716553,-2.7040075395||Version=EM64W- G09RevD.01|State=1-A|HF=-0.034088|RMSD=4.057e-009|RMSF=2.731e-005|Dipo le=-0.0807009,-0.600352,1.3928873|PG=C01 [X(C8H8O2S1)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 14:35:48 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0607210078,0.6952665532,-0.7397541131 C,0,1.4550868495,0.2430381887,-0.4519472155 C,0,0.8304617118,2.6520520163,0.4329910019 C,0,-0.267903815,1.9194745183,-0.2952595209 H,0,-0.5888887437,0.0424338376,-1.3111947083 H,0,-1.2193810759,2.4091453894,-0.4410752931 H,0,0.5670000913,3.6739052507,0.7708711001 H,0,1.6765282786,-0.767314953,-0.8396865393 C,0,1.370636534,1.7395056665,1.5359551517 C,0,1.7951075253,0.4187405338,1.0053235594 C,0,1.4278131613,2.1184984497,2.8125828393 C,0,2.4245074379,-0.5223550399,1.7144655823 H,0,1.1097184481,3.0921144541,3.159579551 H,0,1.7973213668,1.4860531843,3.6083822294 H,0,2.6847966882,-0.4078353825,2.7572176072 H,0,2.7205922767,-1.478981747,1.3105517645 S,0,2.5432315081,1.5226397835,-1.2985685259 O,0,1.931263266,2.8763779712,-0.4784782912 O,0,2.1619433334,1.5305716553,-2.7040075395 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.5067 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.4467 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.08 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1363 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5989 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2254 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.3522 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 111.2036 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3185 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 113.6359 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 110.381 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 103.0291 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9699 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.3956 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 108.9857 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.4658 calculate D2E/DX2 analytically ! ! A14 A(7,3,18) 103.2998 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 106.1423 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.114 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7393 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1242 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 111.9441 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 122.4108 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 125.6433 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 112.6273 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 122.5195 calculate D2E/DX2 analytically ! ! A24 A(9,10,12) 124.8488 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 123.4135 calculate D2E/DX2 analytically ! ! A26 A(9,11,14) 123.5794 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 113.007 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 123.4318 calculate D2E/DX2 analytically ! ! A29 A(15,12,16) 112.875 calculate D2E/DX2 analytically ! ! A30 A(2,17,18) 96.6931 calculate D2E/DX2 analytically ! ! A31 A(2,17,19) 106.6558 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 111.57 calculate D2E/DX2 analytically ! ! A33 A(3,18,17) 117.0772 calculate D2E/DX2 analytically ! ! A34 L(10,12,16,15,-1) 236.3068 calculate D2E/DX2 analytically ! ! A35 L(10,12,16,15,-2) 179.5886 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.8427 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 50.6705 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -59.7305 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -2.0057 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -131.4924 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 118.1066 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0881 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 178.1658 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -177.7633 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.4906 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -45.21 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,12) 135.5151 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) -174.5467 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,12) 6.1784 calculate D2E/DX2 analytically ! ! D15 D(17,2,10,9) 66.0162 calculate D2E/DX2 analytically ! ! D16 D(17,2,10,12) -113.2587 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 57.7281 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -57.1999 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 179.8172 calculate D2E/DX2 analytically ! ! D20 D(8,2,17,19) 64.8891 calculate D2E/DX2 analytically ! ! D21 D(10,2,17,18) -58.5165 calculate D2E/DX2 analytically ! ! D22 D(10,2,17,19) -173.4446 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 178.1745 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -0.2031 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -52.3074 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 129.315 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,1) 62.7972 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) -115.5804 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 54.2411 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,11) -125.2938 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,10) -175.9609 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,11) 4.5042 calculate D2E/DX2 analytically ! ! D33 D(18,3,9,10) -62.7069 calculate D2E/DX2 analytically ! ! D34 D(18,3,9,11) 117.7582 calculate D2E/DX2 analytically ! ! D35 D(4,3,18,17) -53.0261 calculate D2E/DX2 analytically ! ! D36 D(7,3,18,17) -175.7138 calculate D2E/DX2 analytically ! ! D37 D(9,3,18,17) 63.5258 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) -6.2153 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,12) 173.0396 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,2) 173.3015 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,12) -7.4435 calculate D2E/DX2 analytically ! ! D42 D(3,9,11,13) -0.6386 calculate D2E/DX2 analytically ! ! D43 D(3,9,11,14) 179.4179 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 179.8923 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -0.0512 calculate D2E/DX2 analytically ! ! D46 D(2,10,12,15) 179.3324 calculate D2E/DX2 analytically ! ! D47 D(9,10,12,15) 0.1479 calculate D2E/DX2 analytically ! ! D48 D(10,12,15,16) 179.5886 calculate D2E/DX2 analytically ! ! D49 D(2,17,18,3) -3.8816 calculate D2E/DX2 analytically ! ! D50 D(19,17,18,3) 107.0168 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060721 0.695267 -0.739754 2 6 0 1.455087 0.243038 -0.451947 3 6 0 0.830462 2.652052 0.432991 4 6 0 -0.267904 1.919475 -0.295260 5 1 0 -0.588889 0.042434 -1.311195 6 1 0 -1.219381 2.409145 -0.441075 7 1 0 0.567000 3.673905 0.770871 8 1 0 1.676528 -0.767315 -0.839687 9 6 0 1.370637 1.739506 1.535955 10 6 0 1.795108 0.418741 1.005324 11 6 0 1.427813 2.118498 2.812583 12 6 0 2.424507 -0.522355 1.714466 13 1 0 1.109718 3.092114 3.159580 14 1 0 1.797321 1.486053 3.608382 15 1 0 2.684797 -0.407835 2.757218 16 1 0 2.720592 -1.478982 1.310552 17 16 0 2.543232 1.522640 -1.298569 18 8 0 1.931263 2.876378 -0.478478 19 8 0 2.161943 1.530572 -2.704008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493854 0.000000 3 C 2.407663 2.641329 0.000000 4 C 1.343226 2.409084 1.507788 0.000000 5 H 1.083849 2.226294 3.444829 2.158341 0.000000 6 H 2.159919 3.441645 2.241618 1.079976 2.599221 7 H 3.377957 3.748977 1.108043 2.216241 4.342656 8 H 2.181734 1.104623 3.745345 3.360960 2.451556 9 C 2.825804 2.489639 1.530052 2.463849 3.850462 10 C 2.475855 1.506693 2.499157 2.863518 3.345340 11 C 4.063696 3.765004 2.510770 3.545948 5.038122 12 C 3.618464 2.493782 3.776244 4.153385 4.307454 13 H 4.695751 4.612986 2.775955 3.899851 5.672181 14 H 4.748412 4.260104 3.518164 4.437502 5.655110 15 H 4.509037 3.497794 4.266556 4.842771 5.241349 16 H 4.000753 2.770065 4.626894 4.802004 4.487864 17 S 2.675758 1.881012 2.684670 3.011078 3.464296 18 O 2.885211 2.676178 1.446673 2.405321 3.882760 19 O 2.995190 2.688711 3.587662 3.443468 3.423676 6 7 8 9 10 6 H 0.000000 7 H 2.501917 0.000000 8 H 4.316837 4.852771 0.000000 9 C 3.326448 2.230042 3.467188 0.000000 10 C 3.891134 3.487021 2.196554 1.485317 0.000000 11 C 4.204569 2.707190 4.661421 1.332923 2.508041 12 C 5.149561 4.685008 2.672671 2.501704 1.335922 13 H 4.342334 2.517728 5.586645 2.129269 3.501072 14 H 5.133293 3.788384 4.987742 2.131021 2.813374 15 H 5.779884 5.009116 3.752806 2.798137 2.131644 16 H 5.805956 5.610834 2.494006 3.497406 2.133316 17 S 3.959601 3.579946 2.491112 3.075148 2.661992 18 O 3.185320 2.014482 3.670403 2.380068 2.874054 19 O 4.162464 4.383207 2.998600 4.318229 3.889714 11 12 13 14 15 11 C 0.000000 12 C 3.028757 0.000000 13 H 1.081443 4.108700 0.000000 14 H 1.081582 2.830898 1.803789 0.000000 15 H 2.822310 1.080832 3.859069 2.258076 0.000000 16 H 4.107218 1.079790 5.187363 3.863145 1.800410 17 S 4.301252 3.643415 4.938957 4.963455 4.494016 18 O 3.414517 4.074761 3.735899 4.318955 4.671573 19 O 5.596193 4.879175 6.158510 6.323069 5.818572 16 17 18 19 16 H 0.000000 17 S 3.981042 0.000000 18 O 4.774183 1.696956 0.000000 19 O 5.048385 1.456263 2.611013 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 0.541326 -0.127887 1.716590 2 6 0 0.334385 0.959816 0.713756 3 6 0 -0.401747 -1.457464 -0.055324 4 6 0 0.171488 -1.361823 1.335963 5 1 0 1.002405 0.121846 2.665151 6 1 0 0.277090 -2.261531 1.923946 7 1 0 -0.676635 -2.481023 -0.378623 8 1 0 0.656246 1.953580 1.072965 9 6 0 -1.526288 -0.428200 -0.186027 10 6 0 -1.070754 0.939887 0.170332 11 6 0 -2.758997 -0.761510 -0.568146 12 6 0 -1.799034 2.049914 0.021544 13 1 0 -3.051361 -1.771407 -0.821426 14 1 0 -3.569942 -0.051510 -0.658080 15 1 0 -2.803982 2.053911 -0.376277 16 1 0 -1.450586 3.035611 0.291602 17 16 0 1.368788 0.431427 -0.765778 18 8 0 0.612877 -1.068079 -1.010196 19 8 0 2.733859 0.270741 -0.284672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649567 0.9801071 0.8638818 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.022956943814 -0.241671940540 3.243885472847 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 0.631895644188 1.813789966750 1.348804045632 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 -0.759192199680 -2.754208084528 -0.104547364293 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 0.324065761102 -2.573473037325 2.524603971220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.894271118076 0.230255643749 5.036404623593 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 0.523623500501 -4.273673653401 3.635730296720 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 -1.278654891078 -4.688454822554 -0.715493478484 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 1.240126089807 3.691730453695 2.027610685543 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 -2.884265924457 -0.809180714362 -0.351540972287 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 -2.023432735654 1.776129946966 0.321880914262 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 -5.213749194342 -1.439046208697 -1.073640132232 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 -3.399682375220 3.873775325395 0.040712383045 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 -5.766236301710 -3.347474984659 -1.552269550387 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 -6.746213241129 -0.097340617122 -1.243590510971 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 -5.298758209236 3.881329322148 -0.711059708974 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 -2.741210447919 5.736473704128 0.551048310199 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 2.586634769338 0.815279379973 -1.447110313359 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 1.158169349323 -2.018376268624 -1.908992941111 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 5.166245720025 0.511625437686 -0.537952754219 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 351.2230491946 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.340880144387E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.51D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.31 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 -- -1.17484 -1.11397 -1.04102 -1.01046 -0.99283 Alpha occ. eigenvalues -- -0.90433 -0.86732 -0.80176 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61299 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45599 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40026 -0.38627 -0.36633 -0.32433 Alpha virt. eigenvalues -- -0.01178 -0.00286 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11179 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18444 0.18839 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20497 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22624 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17484 -1.11397 -1.04102 -1.01046 -0.99283 1 1 C 1S 0.21968 -0.17920 -0.07494 0.44144 -0.09939 2 1PX -0.02101 0.05278 0.02046 -0.02674 0.01939 3 1PY -0.00463 0.03892 -0.05326 -0.04909 0.12496 4 1PZ -0.10010 0.05910 0.01428 -0.05547 -0.00803 5 2 C 1S 0.28222 -0.14396 -0.20811 0.25211 0.20629 6 1PX 0.01907 0.09724 0.08572 0.03625 -0.06457 7 1PY -0.08804 0.05446 -0.02948 -0.08457 0.06847 8 1PZ -0.04889 -0.01652 0.00575 0.09615 -0.06266 9 3 C 1S 0.22265 -0.32572 0.17609 -0.07242 -0.27408 10 1PX 0.05908 -0.01481 0.15984 0.05486 0.11654 11 1PY 0.08887 -0.08002 0.00112 -0.02287 0.02593 12 1PZ 0.00389 0.00120 -0.10515 0.16041 -0.10206 13 4 C 1S 0.19175 -0.22666 0.03524 0.32549 -0.27047 14 1PX 0.00321 0.02633 0.00757 0.05053 0.03510 15 1PY 0.08142 -0.06164 -0.03503 0.13572 -0.00531 16 1PZ -0.05925 0.06793 -0.05444 0.06011 0.03374 17 5 H 1S 0.05918 -0.04574 -0.03102 0.16769 -0.03108 18 6 H 1S 0.04644 -0.06482 0.01624 0.11323 -0.11178 19 7 H 1S 0.05722 -0.10946 0.06963 -0.05337 -0.13527 20 8 H 1S 0.08820 -0.03357 -0.09774 0.09594 0.10448 21 9 C 1S 0.15918 -0.29676 -0.21379 -0.32532 -0.26865 22 1PX 0.07400 -0.06128 0.08515 0.13131 0.07636 23 1PY 0.00922 0.00195 -0.11433 0.01277 0.17317 24 1PZ 0.01951 -0.01741 -0.01842 0.06988 0.02000 25 10 C 1S 0.18035 -0.25091 -0.39761 -0.11006 0.27676 26 1PX 0.06384 -0.00896 0.05183 0.14815 0.02919 27 1PY -0.04676 0.06066 -0.05809 0.01218 0.18084 28 1PZ 0.00782 0.00090 0.00251 0.08061 0.01135 29 11 C 1S 0.04093 -0.13490 -0.18235 -0.35931 -0.30135 30 1PX 0.03465 -0.07586 -0.05067 -0.09912 -0.09126 31 1PY 0.00745 -0.01701 -0.05138 -0.03614 0.02269 32 1PZ 0.00994 -0.02301 -0.02732 -0.02401 -0.02799 33 12 C 1S 0.05278 -0.11031 -0.32603 -0.15151 0.31610 34 1PX 0.02877 -0.03201 -0.06467 0.01058 0.08160 35 1PY -0.03307 0.05993 0.10817 0.05675 -0.05430 36 1PZ 0.00518 -0.00542 -0.01445 0.01593 0.01915 37 13 H 1S 0.01300 -0.04653 -0.05223 -0.13496 -0.13520 38 14 H 1S 0.01163 -0.04426 -0.08573 -0.14377 -0.09390 39 15 H 1S 0.01403 -0.03963 -0.12364 -0.08235 0.10200 40 16 H 1S 0.01853 -0.03358 -0.11811 -0.04117 0.13783 41 17 S 1S 0.52277 0.27343 0.01953 -0.04692 0.11107 42 1PX 0.08356 0.28350 -0.07699 -0.04398 -0.16370 43 1PY -0.10778 -0.00353 -0.14176 0.07035 -0.05695 44 1PZ 0.16685 0.05730 -0.05580 0.06094 -0.00882 45 1D 0 -0.02317 -0.02163 -0.00836 0.01754 -0.00102 46 1D+1 0.01769 0.03893 0.00028 -0.01641 -0.01565 47 1D-1 0.00384 0.00045 -0.00073 0.00051 0.01258 48 1D+2 0.03957 0.04549 -0.02104 -0.00596 -0.02507 49 1D-2 0.00325 -0.01221 0.02174 -0.00748 0.01315 50 18 O 1S 0.30174 -0.20413 0.59891 -0.29478 0.33271 51 1PX -0.00404 0.12758 -0.06049 0.04019 0.06336 52 1PY 0.10051 0.02789 0.02211 -0.01397 0.10101 53 1PZ 0.11692 -0.09065 0.11232 -0.01401 -0.01494 54 19 O 1S 0.39420 0.49871 -0.10824 -0.10960 -0.21240 55 1PX -0.22877 -0.20495 0.02714 0.02811 0.02793 56 1PY 0.01121 0.02731 -0.02795 0.00670 -0.01512 57 1PZ -0.05392 -0.07609 0.00411 0.02951 0.01720 6 7 8 9 10 O O O O O Eigenvalues -- -0.90433 -0.86732 -0.80176 -0.78428 -0.71286 1 1 C 1S -0.10874 0.31956 -0.17879 0.16369 -0.22793 2 1PX -0.03158 0.02417 -0.05196 -0.03115 -0.09241 3 1PY -0.16092 -0.17517 -0.23450 -0.00451 -0.12043 4 1PZ 0.02978 0.09912 -0.03037 0.06477 -0.08707 5 2 C 1S -0.27641 -0.22360 -0.27476 -0.11306 0.12888 6 1PX -0.08635 0.05709 -0.04178 -0.16731 -0.20620 7 1PY 0.04263 -0.05870 -0.09534 -0.10483 0.14105 8 1PZ -0.00694 0.11279 -0.21476 0.10656 -0.12244 9 3 C 1S 0.29282 -0.28845 -0.08225 -0.18969 -0.09896 10 1PX 0.07888 0.10306 -0.06625 -0.00949 0.18836 11 1PY -0.08125 -0.01628 0.10087 0.16908 -0.10961 12 1PZ 0.05298 0.04192 0.22019 -0.08924 0.13366 13 4 C 1S 0.24741 0.24700 0.21672 -0.10068 0.25163 14 1PX -0.04015 0.11784 -0.02909 0.04029 -0.01300 15 1PY -0.09004 0.10011 -0.04744 0.15602 -0.19329 16 1PZ -0.07413 0.19264 0.01272 0.11012 0.00815 17 5 H 1S -0.06128 0.17650 -0.14294 0.09856 -0.19451 18 6 H 1S 0.12953 0.13164 0.12284 -0.08541 0.21842 19 7 H 1S 0.14704 -0.13479 -0.11567 -0.16320 -0.03240 20 8 H 1S -0.11356 -0.09669 -0.22229 -0.11519 0.07216 21 9 C 1S -0.12496 -0.10444 0.13884 0.22585 -0.20161 22 1PX 0.15762 -0.24774 0.08043 0.08786 -0.09510 23 1PY 0.01065 0.03841 0.12895 0.22675 0.13858 24 1PZ 0.05334 -0.05074 0.06769 0.05692 0.02939 25 10 C 1S 0.11746 -0.10162 0.10423 0.23463 0.22375 26 1PX -0.14669 -0.18739 -0.07825 -0.05652 0.16080 27 1PY 0.16513 0.12676 -0.14479 -0.24229 0.06170 28 1PZ -0.02594 -0.02686 -0.09050 -0.00998 0.07159 29 11 C 1S -0.31392 0.27801 -0.15259 -0.18016 0.19343 30 1PX -0.02443 -0.06896 0.06566 0.11165 -0.22110 31 1PY -0.00472 0.03312 0.06341 0.10637 -0.00400 32 1PZ -0.00506 -0.01059 0.03679 0.04611 -0.04610 33 12 C 1S 0.37976 0.24376 -0.05601 -0.21311 -0.22151 34 1PX 0.01246 -0.06668 -0.01651 0.02791 0.19151 35 1PY -0.01921 0.01918 -0.07804 -0.16691 -0.16842 36 1PZ 0.00500 -0.01473 -0.02987 0.00417 0.05565 37 13 H 1S -0.13677 0.12212 -0.12072 -0.16554 0.14046 38 14 H 1S -0.13016 0.17305 -0.07905 -0.10093 0.18437 39 15 H 1S 0.16305 0.15457 -0.01652 -0.12142 -0.21808 40 16 H 1S 0.16836 0.10820 -0.07569 -0.18202 -0.15612 41 17 S 1S -0.20609 -0.03164 0.33903 -0.31889 -0.13031 42 1PX 0.16879 0.03474 -0.10891 0.10087 0.00107 43 1PY 0.01829 -0.13257 -0.11657 -0.06648 0.01452 44 1PZ -0.03879 -0.08170 -0.07739 -0.07576 -0.00498 45 1D 0 -0.01039 -0.01008 -0.01471 -0.01360 -0.00691 46 1D+1 0.02121 0.01482 -0.00218 0.01819 -0.00639 47 1D-1 -0.01633 0.00044 0.00564 -0.00819 0.00364 48 1D+2 0.02559 -0.01899 -0.02350 0.01424 0.00062 49 1D-2 -0.01059 0.01611 0.02070 0.00409 -0.00955 50 18 O 1S -0.02167 0.25515 -0.15800 0.17993 0.10764 51 1PX -0.11511 0.15456 0.21122 -0.02757 0.07186 52 1PY -0.16592 0.06509 0.29354 -0.04061 -0.08598 53 1PZ 0.07865 -0.06871 -0.03667 -0.06879 -0.00422 54 19 O 1S 0.27952 0.00278 -0.28136 0.32055 0.14403 55 1PX 0.01298 0.00864 -0.08988 0.11372 0.08418 56 1PY 0.00530 -0.03293 -0.03133 -0.02771 -0.00524 57 1PZ -0.02134 -0.01560 -0.04908 0.00225 0.01445 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64047 -0.61299 -0.60074 -0.56065 1 1 C 1S 0.00901 -0.06718 -0.14919 0.06442 0.01162 2 1PX 0.06434 -0.16368 0.00818 0.01529 -0.09709 3 1PY 0.02423 0.03265 0.06331 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0.00000 0.00000 0.81739 44 1PZ 0.00000 0.00000 0.00000 1.03846 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04854 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09435 47 1D-1 0.00000 0.02513 48 1D+2 0.00000 0.00000 0.08314 49 1D-2 0.00000 0.00000 0.00000 0.11282 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87969 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.57567 52 1PY 0.00000 1.55187 53 1PZ 0.00000 0.00000 1.56547 54 19 O 1S 0.00000 0.00000 0.00000 1.88289 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34879 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68104 57 1PZ 0.00000 1.74683 Gross orbital populations: 1 1 1 C 1S 1.11029 2 1PX 0.97529 3 1PY 0.95437 4 1PZ 1.02211 5 2 C 1S 1.13460 6 1PX 1.06555 7 1PY 1.11636 8 1PZ 1.10629 9 3 C 1S 1.09978 10 1PX 0.84775 11 1PY 1.01795 12 1PZ 0.87288 13 4 C 1S 1.12568 14 1PX 1.05461 15 1PY 1.05706 16 1PZ 1.03195 17 5 H 1S 0.84559 18 6 H 1S 0.83068 19 7 H 1S 0.85070 20 8 H 1S 0.81850 21 9 C 1S 1.11194 22 1PX 0.97881 23 1PY 0.97448 24 1PZ 0.98228 25 10 C 1S 1.08864 26 1PX 0.92468 27 1PY 0.94866 28 1PZ 0.94772 29 11 C 1S 1.12100 30 1PX 1.04351 31 1PY 1.14178 32 1PZ 1.01451 33 12 C 1S 1.12113 34 1PX 1.11303 35 1PY 1.07408 36 1PZ 1.07630 37 13 H 1S 0.84101 38 14 H 1S 0.84058 39 15 H 1S 0.83486 40 16 H 1S 0.83819 41 17 S 1S 1.85312 42 1PX 0.73961 43 1PY 0.81739 44 1PZ 1.03846 45 1D 0 0.04854 46 1D+1 0.09435 47 1D-1 0.02513 48 1D+2 0.08314 49 1D-2 0.11282 50 18 O 1S 1.87969 51 1PX 1.57567 52 1PY 1.55187 53 1PZ 1.56547 54 19 O 1S 1.88289 55 1PX 1.34879 56 1PY 1.68104 57 1PZ 1.74683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269304 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845593 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 0.850703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818499 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047503 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909702 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320795 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384534 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 0.841007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840580 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834859 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572705 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 6.659546 Mulliken charges: 1 1 C -0.062065 2 C -0.422801 3 C 0.161631 4 C -0.269304 5 H 0.154407 6 H 0.169317 7 H 0.149297 8 H 0.181501 9 C -0.047503 10 C 0.090298 11 C -0.320795 12 C -0.384534 13 H 0.158993 14 H 0.159420 15 H 0.165141 16 H 0.161806 17 S 1.187442 18 O -0.572705 19 O -0.659546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092342 2 C -0.241299 3 C 0.310928 4 C -0.099987 9 C -0.047503 10 C 0.090298 11 C -0.002382 12 C -0.057588 17 S 1.187442 18 O -0.572705 19 O -0.659546 APT charges: 1 1 C 0.005163 2 C -0.587369 3 C 0.368108 4 C -0.387685 5 H 0.172495 6 H 0.204245 7 H 0.105474 8 H 0.174024 9 C -0.057898 10 C 0.227666 11 C -0.411142 12 C -0.514716 13 H 0.206529 14 H 0.174670 15 H 0.186286 16 H 0.210538 17 S 1.476286 18 O -0.777503 19 O -0.775158 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177658 2 C -0.413345 3 C 0.473581 4 C -0.183440 9 C -0.057898 10 C 0.227666 11 C -0.029942 12 C -0.117892 17 S 1.476286 18 O -0.777503 19 O -0.775158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6568 Y= 1.1127 Z= 0.5425 Tot= 3.8607 N-N= 3.512230491946D+02 E-N=-6.304163775837D+02 KE=-3.450264960377D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174844 -0.998958 2 O -1.113975 -0.984394 3 O -1.041016 -0.953601 4 O -1.010459 -0.991913 5 O -0.992834 -0.953020 6 O -0.904332 -0.877154 7 O -0.867324 -0.847395 8 O -0.801759 -0.734032 9 O -0.784277 -0.744134 10 O -0.712857 -0.711321 11 O -0.646207 -0.615955 12 O -0.640468 -0.560222 13 O -0.612987 -0.600416 14 O -0.600738 -0.537668 15 O -0.560654 -0.515130 16 O -0.549662 -0.451269 17 O -0.531207 -0.498894 18 O -0.525222 -0.499889 19 O -0.509946 -0.482453 20 O -0.484391 -0.402260 21 O -0.477753 -0.417314 22 O -0.474137 -0.393973 23 O -0.455992 -0.424302 24 O -0.436561 -0.417060 25 O -0.410830 -0.334255 26 O -0.400258 -0.294421 27 O -0.386275 -0.372213 28 O -0.366332 -0.359576 29 O -0.324327 -0.278134 30 V -0.011779 -0.278040 31 V -0.002856 -0.160296 32 V 0.013840 -0.209433 33 V 0.030727 -0.194158 34 V 0.046155 -0.141368 35 V 0.055575 -0.241836 36 V 0.111788 -0.210024 37 V 0.114553 -0.160568 38 V 0.126666 -0.216753 39 V 0.130983 -0.218847 40 V 0.135339 -0.214660 41 V 0.146385 -0.230472 42 V 0.184436 -0.243452 43 V 0.188385 -0.243455 44 V 0.194551 -0.178971 45 V 0.198096 -0.200385 46 V 0.202615 -0.147691 47 V 0.204970 -0.166177 48 V 0.205801 -0.227455 49 V 0.208982 -0.166589 50 V 0.211243 -0.218833 51 V 0.213809 -0.220723 52 V 0.215880 -0.261200 53 V 0.217655 -0.247157 54 V 0.226243 -0.246557 55 V 0.226790 -0.129207 56 V 0.231193 -0.117538 57 V 0.265759 -0.035415 Total kinetic energy from orbitals=-3.450264960377D+01 Exact polarizability: 118.143 7.063 107.609 5.882 8.026 57.171 Approx polarizability: 88.059 8.805 85.184 7.789 8.357 44.209 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 --- -0.1385 -0.0916 -0.0632 2.5062 2.7285 3.8522 Low frequencies --- 61.6307 114.7869 173.1555 Diagonal vibrational polarizability: 21.0951123 26.0348652 22.2810701 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 -- 61.6307 114.7869 173.1555 Red. masses -- 3.9469 6.6724 5.4274 Frc consts -- 0.0088 0.0518 0.0959 IR Inten -- 0.3077 3.4204 5.5082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 -0.02 0.03 0.13 3 6 0.01 0.01 -0.09 -0.03 -0.06 0.04 0.03 0.00 0.10 4 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 5 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 6 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 7 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 8 1 -0.06 -0.03 0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 9 6 -0.03 -0.02 0.04 0.02 0.00 0.01 0.01 -0.03 0.10 10 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 11 6 -0.10 -0.06 0.30 0.02 0.07 -0.05 0.10 -0.02 -0.21 12 6 0.09 0.01 -0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 13 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 14 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 15 1 0.12 0.02 -0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 16 1 0.11 0.03 -0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 17 16 0.03 0.05 0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 18 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 19 8 0.00 -0.02 0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.1081 288.5293 300.4559 Red. masses -- 6.8253 8.0598 3.0524 Frc consts -- 0.1896 0.3953 0.1624 IR Inten -- 19.7629 10.7216 1.9998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 2 6 0.00 0.02 0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 3 6 0.07 0.04 -0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 4 6 -0.18 0.04 0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 5 1 -0.47 0.04 0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 6 1 -0.36 0.04 0.09 0.13 -0.01 -0.10 0.20 -0.04 -0.10 7 1 0.13 0.03 -0.10 0.01 0.00 -0.03 -0.04 0.00 -0.03 8 1 -0.05 0.02 0.10 0.08 0.01 0.03 -0.05 0.03 0.06 9 6 0.04 0.00 -0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 10 6 0.01 0.01 -0.04 0.02 0.11 -0.03 0.00 0.02 0.01 11 6 0.03 -0.10 0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 12 6 -0.06 -0.03 0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 13 1 0.09 -0.13 0.13 0.23 -0.10 0.16 -0.27 0.33 -0.01 14 1 -0.04 -0.17 0.15 0.06 -0.15 0.22 0.09 0.42 0.16 15 1 -0.06 -0.07 0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 16 1 -0.13 -0.03 0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 17 16 0.03 0.13 0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 18 8 0.13 0.05 0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 19 8 0.11 -0.29 -0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.1085 362.3358 394.4521 Red. masses -- 3.9309 4.6312 2.7058 Frc consts -- 0.2823 0.3582 0.2480 IR Inten -- 8.4884 12.1473 5.3239 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 5 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 6 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 7 1 -0.09 0.05 -0.06 -0.20 0.10 0.00 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 9 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 10 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 11 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 12 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 13 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 14 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 15 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 16 1 0.16 0.03 0.05 -0.13 0.17 -0.01 0.37 -0.09 0.20 17 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 19 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7587 470.3898 529.7764 Red. masses -- 3.3200 3.8514 3.1652 Frc consts -- 0.3887 0.5021 0.5234 IR Inten -- 15.1936 4.2833 20.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 6 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 7 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 10 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 12 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 13 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 14 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 16 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0550 609.6516 615.4795 Red. masses -- 2.6957 2.2243 1.5990 Frc consts -- 0.4982 0.4871 0.3569 IR Inten -- 8.0603 10.8023 7.2618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 3 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 5 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 6 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 9 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 10 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 11 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 12 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 13 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 14 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 0.15 0.08 -0.60 15 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 16 1 0.00 -0.01 -0.34 0.13 0.09 -0.45 -0.11 -0.05 0.29 17 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 18 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.5185 699.4922 752.7950 Red. masses -- 2.6722 3.4245 4.6459 Frc consts -- 0.6239 0.9872 1.5512 IR Inten -- 58.2524 41.8373 4.2457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 -0.01 0.05 2 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 -0.11 0.09 0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 6 1 0.02 -0.02 0.07 0.27 0.01 -0.08 -0.09 0.00 -0.06 7 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.06 0.05 -0.11 8 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 10 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 11 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 12 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 13 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 14 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 15 1 0.10 0.02 -0.32 -0.12 0.04 0.38 -0.03 0.06 0.06 16 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 -0.11 -0.19 -0.07 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.7218 841.1277 860.3779 Red. masses -- 2.2666 3.9854 1.9101 Frc consts -- 0.8973 1.6613 0.8331 IR Inten -- 11.3525 4.8845 7.3872 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.02 -0.02 3 6 0.08 -0.08 0.02 0.07 0.13 0.11 0.01 -0.13 -0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 -0.08 0.03 0.03 5 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 6 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.22 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 10 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 11 6 -0.13 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 12 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 13 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 14 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 15 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 16 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1559 947.8473 965.4562 Red. masses -- 1.7855 1.5812 1.5878 Frc consts -- 0.9102 0.8370 0.8720 IR Inten -- 7.6454 4.3823 1.9529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 5 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 6 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 7 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 8 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 10 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 12 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 13 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 14 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.21 0.01 16 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.1464 1030.3987 1041.8191 Red. masses -- 3.5293 1.3593 1.3569 Frc consts -- 2.1938 0.8503 0.8678 IR Inten -- 105.5758 34.6678 108.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 5 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 6 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 10 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 11 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 12 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.05 13 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 14 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 15 1 -0.01 -0.10 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 16 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.20 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4862 1076.8047 1086.2682 Red. masses -- 1.7438 4.2220 1.6128 Frc consts -- 1.1752 2.8843 1.1213 IR Inten -- 36.2993 179.5668 54.7117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.13 0.00 -0.04 -0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 5 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 6 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 7 1 0.24 -0.19 0.70 -0.15 0.01 -0.05 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 10 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 13 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 14 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 15 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 16 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.3514 1146.6912 1192.4672 Red. masses -- 1.7671 1.1692 1.2258 Frc consts -- 1.2952 0.9058 1.0270 IR Inten -- 88.9422 1.9876 3.3330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 6 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 10 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 13 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 14 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 15 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 16 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3141 1230.0948 1262.9769 Red. masses -- 1.9587 2.0916 1.8215 Frc consts -- 1.6571 1.8647 1.7119 IR Inten -- 21.0353 8.1238 42.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 6 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 10 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 12 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 13 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 14 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 15 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 16 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3828 1313.7143 1330.7274 Red. masses -- 2.1583 2.4581 1.2080 Frc consts -- 2.1868 2.4995 1.2603 IR Inten -- 13.7158 7.5684 18.6949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 3 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 4 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 5 1 -0.07 -0.62 0.14 -0.01 -0.14 0.00 0.00 -0.04 0.02 6 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 9 6 0.04 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 10 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 12 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 13 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 14 1 -0.16 -0.21 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 15 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 0.01 0.57 0.08 16 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2531 1734.0708 1790.6182 Red. masses -- 1.4361 8.5860 9.7852 Frc consts -- 1.5427 15.2116 18.4853 IR Inten -- 48.4924 12.5850 9.0900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.23 0.00 0.07 10 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.04 -0.06 12 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 13 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 14 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 15 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 16 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 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 -0.01 -0.01 0.01 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 43 44 45 A A A Frequencies -- 1804.8558 2706.2035 2719.9855 Red. masses -- 9.9170 1.0677 1.0706 Frc consts -- 19.0333 4.6070 4.6669 IR Inten -- 0.7779 56.4798 41.0146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 6 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 13 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 14 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 15 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.18 0.01 -0.07 16 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 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 0.01 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 -- 2723.7668 2728.8207 2756.3041 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7830 4.7967 4.8027 IR Inten -- 86.6758 70.6189 107.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 7 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 13 1 -0.22 -0.60 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 14 1 0.55 -0.43 0.07 0.11 -0.09 0.01 0.00 0.00 0.00 15 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 16 1 -0.03 -0.11 -0.03 0.16 0.59 0.14 0.00 -0.01 0.00 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 -- 2773.2138 2781.1714 2789.6408 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8981 4.8096 4.8368 IR Inten -- 153.6117 176.6813 145.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 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 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 6 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 7 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 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 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 12 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 13 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 14 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 15 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 16 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 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 -- 1083.956811841.371462089.10675 X 0.99940 -0.01033 0.03312 Y 0.01008 0.99992 0.00784 Z -0.03320 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66496 0.98011 0.86388 Zero-point vibrational energy 353088.1 (Joules/Mol) 84.39007 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.67 165.15 249.13 312.37 415.13 (Kelvin) 432.29 502.29 521.32 567.53 641.35 676.79 762.23 805.79 877.15 885.54 905.74 1006.41 1083.10 1179.40 1210.19 1237.89 1338.29 1363.74 1389.07 1477.83 1482.51 1498.94 1538.75 1549.28 1562.90 1604.74 1649.83 1715.69 1724.10 1769.83 1817.14 1886.78 1890.14 1914.62 1942.71 2494.94 2576.30 2596.78 3893.62 3913.45 3918.89 3926.16 3965.70 3990.03 4001.48 4013.67 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099701 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065613 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.980 95.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.019 24.309 Vibration 1 0.597 1.973 4.404 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.414 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138356D-45 -45.859003 -105.594256 Total V=0 0.998334D+16 15.999276 36.839694 Vib (Bot) 0.221095D-59 -59.655420 -137.361681 Vib (Bot) 1 0.335000D+01 0.525045 1.208961 Vib (Bot) 2 0.178243D+01 0.251011 0.577975 Vib (Bot) 3 0.116264D+01 0.065444 0.150690 Vib (Bot) 4 0.912182D+00 -0.039918 -0.091915 Vib (Bot) 5 0.663317D+00 -0.178279 -0.410502 Vib (Bot) 6 0.632798D+00 -0.198735 -0.457604 Vib (Bot) 7 0.528793D+00 -0.276714 -0.637158 Vib (Bot) 8 0.505070D+00 -0.296648 -0.683058 Vib (Bot) 9 0.453685D+00 -0.343245 -0.790351 Vib (Bot) 10 0.386030D+00 -0.413379 -0.951840 Vib (Bot) 11 0.358466D+00 -0.445552 -1.025921 Vib (Bot) 12 0.301943D+00 -0.520075 -1.197517 Vib (Bot) 13 0.277498D+00 -0.556740 -1.281942 Vib (Bot) 14 0.242492D+00 -0.615303 -1.416786 Vib (Bot) 15 0.238737D+00 -0.622080 -1.432392 Vib (V=0) 0.159536D+03 2.202858 5.072268 Vib (V=0) 1 0.388711D+01 0.589627 1.357666 Vib (V=0) 2 0.235123D+01 0.371295 0.854937 Vib (V=0) 3 0.176559D+01 0.246890 0.568486 Vib (V=0) 4 0.154023D+01 0.187585 0.431931 Vib (V=0) 5 0.133066D+01 0.124066 0.285672 Vib (V=0) 6 0.130649D+01 0.116108 0.267348 Vib (V=0) 7 0.122775D+01 0.089110 0.205184 Vib (V=0) 8 0.121070D+01 0.083037 0.191199 Vib (V=0) 9 0.117515D+01 0.070094 0.161398 Vib (V=0) 10 0.113168D+01 0.053723 0.123703 Vib (V=0) 11 0.111522D+01 0.047361 0.109053 Vib (V=0) 12 0.108410D+01 0.035068 0.080748 Vib (V=0) 13 0.107184D+01 0.030131 0.069380 Vib (V=0) 14 0.105570D+01 0.023540 0.054204 Vib (V=0) 15 0.105407D+01 0.022870 0.052660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730977D+06 5.863903 13.502137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021975 0.000053593 0.000046366 2 6 -0.000014298 0.000023584 -0.000060885 3 6 0.000044455 0.000021051 -0.000014541 4 6 -0.000028089 -0.000069617 0.000015245 5 1 0.000020779 0.000009887 0.000008371 6 1 0.000032193 0.000001604 -0.000009526 7 1 0.000002677 -0.000015845 -0.000015753 8 1 0.000018191 -0.000007708 0.000019985 9 6 -0.000081757 0.000000897 0.000052629 10 6 0.000057812 -0.000034614 -0.000003972 11 6 0.000016734 0.000005059 -0.000033949 12 6 -0.000030029 0.000031604 0.000008928 13 1 -0.000000544 -0.000016421 0.000004238 14 1 -0.000000366 0.000010855 0.000002887 15 1 -0.000005540 0.000004188 -0.000042330 16 1 -0.000007165 -0.000000826 0.000000912 17 16 0.000015989 0.000006486 -0.000006742 18 8 -0.000009543 -0.000014198 0.000018739 19 8 -0.000009525 -0.000009578 0.000009398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081757 RMS 0.000027309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062011 RMS 0.000013995 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00238 0.00777 0.01019 0.01138 0.01399 Eigenvalues --- 0.01669 0.01897 0.02231 0.02431 0.02937 Eigenvalues --- 0.03430 0.03880 0.04479 0.04932 0.05582 Eigenvalues --- 0.05636 0.06008 0.08167 0.08478 0.08564 Eigenvalues --- 0.08668 0.09525 0.09726 0.09956 0.10562 Eigenvalues --- 0.10641 0.10683 0.13683 0.14407 0.14871 Eigenvalues --- 0.15877 0.16368 0.19897 0.25075 0.25899 Eigenvalues --- 0.26170 0.26820 0.26901 0.27138 0.27826 Eigenvalues --- 0.28043 0.28220 0.30540 0.32662 0.34458 Eigenvalues --- 0.36096 0.43421 0.48658 0.64716 0.77160 Eigenvalues --- 0.78144 Angle between quadratic step and forces= 62.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025034 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.00001 0.00000 0.00000 0.00000 2.82298 R2 2.53833 -0.00006 0.00000 -0.00010 -0.00010 2.53823 R3 2.04818 -0.00002 0.00000 -0.00007 -0.00007 2.04811 R4 2.08743 0.00000 0.00000 0.00002 0.00002 2.08746 R5 2.84724 -0.00002 0.00000 0.00005 0.00005 2.84728 R6 3.55460 -0.00001 0.00000 -0.00016 -0.00016 3.55444 R7 2.84931 0.00000 0.00000 0.00006 0.00006 2.84936 R8 2.09390 -0.00002 0.00000 -0.00007 -0.00007 2.09383 R9 2.89138 -0.00001 0.00000 -0.00003 -0.00003 2.89135 R10 2.73382 -0.00001 0.00000 -0.00008 -0.00008 2.73373 R11 2.04086 -0.00003 0.00000 -0.00009 -0.00009 2.04077 R12 2.80684 0.00001 0.00000 0.00008 0.00008 2.80692 R13 2.51886 -0.00003 0.00000 -0.00006 -0.00006 2.51880 R14 2.52453 -0.00006 0.00000 -0.00008 -0.00008 2.52445 R15 2.04363 -0.00001 0.00000 -0.00004 -0.00004 2.04359 R16 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R17 2.04248 -0.00004 0.00000 -0.00014 -0.00014 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20678 0.00000 0.00000 -0.00006 -0.00006 3.20672 R20 2.75194 -0.00001 0.00000 0.00001 0.00001 2.75194 A1 2.02696 0.00001 0.00000 0.00002 0.00002 2.02699 A2 2.06994 -0.00001 0.00000 -0.00012 -0.00012 2.06983 A3 2.18559 0.00000 0.00000 0.00008 0.00008 2.18568 A4 1.97837 0.00002 0.00000 0.00023 0.00023 1.97860 A5 1.94087 -0.00002 0.00000 -0.00023 -0.00023 1.94064 A6 1.82070 0.00001 0.00000 0.00009 0.00009 1.82079 A7 1.98332 -0.00001 0.00000 -0.00027 -0.00027 1.98305 A8 1.92651 0.00000 0.00000 0.00002 0.00002 1.92654 A9 1.79820 0.00001 0.00000 0.00019 0.00019 1.79838 A10 2.00660 0.00000 0.00000 -0.00006 -0.00006 2.00654 A11 1.89186 -0.00001 0.00000 -0.00021 -0.00021 1.89165 A12 1.90216 0.00000 0.00000 0.00019 0.00019 1.90235 A13 1.99780 0.00000 0.00000 0.00014 0.00014 1.99794 A14 1.80292 0.00000 0.00000 -0.00005 -0.00005 1.80287 A15 1.85253 0.00001 0.00000 0.00003 0.00003 1.85256 A16 2.00912 0.00000 0.00000 -0.00003 -0.00003 2.00909 A17 2.19457 0.00001 0.00000 0.00011 0.00011 2.19467 A18 2.07911 -0.00001 0.00000 -0.00009 -0.00009 2.07902 A19 1.95379 -0.00002 0.00000 -0.00015 -0.00015 1.95365 A20 2.13647 0.00001 0.00000 0.00008 0.00008 2.13655 A21 2.19289 0.00001 0.00000 0.00007 0.00007 2.19296 A22 1.96572 0.00001 0.00000 0.00007 0.00007 1.96579 A23 2.13837 0.00000 0.00000 -0.00002 -0.00002 2.13835 A24 2.17902 0.00000 0.00000 -0.00004 -0.00004 2.17898 A25 2.15397 0.00000 0.00000 0.00006 0.00006 2.15403 A26 2.15687 0.00001 0.00000 0.00009 0.00009 2.15696 A27 1.97234 -0.00001 0.00000 -0.00015 -0.00015 1.97219 A28 2.15429 -0.00001 0.00000 -0.00003 -0.00003 2.15426 A29 1.97004 0.00001 0.00000 0.00003 0.00003 1.97007 A30 1.68761 -0.00001 0.00000 -0.00012 -0.00012 1.68749 A31 1.86149 -0.00002 0.00000 -0.00018 -0.00018 1.86131 A32 1.94726 0.00001 0.00000 0.00010 0.00010 1.94737 A33 2.04338 0.00001 0.00000 0.00015 0.00015 2.04353 A34 4.12433 0.00000 0.00000 -0.00001 -0.00001 4.12432 A35 3.13441 -0.00001 0.00000 0.00011 0.00011 3.13452 D1 -3.13885 0.00000 0.00000 -0.00016 -0.00016 -3.13901 D2 0.88437 0.00001 0.00000 0.00022 0.00022 0.88459 D3 -1.04249 0.00001 0.00000 0.00005 0.00005 -1.04244 D4 -0.03501 -0.00001 0.00000 -0.00031 -0.00031 -0.03532 D5 -2.29498 0.00000 0.00000 0.00007 0.00007 -2.29490 D6 2.06135 0.00000 0.00000 -0.00010 -0.00010 2.06125 D7 -0.00154 -0.00001 0.00000 -0.00013 -0.00013 -0.00167 D8 3.10958 -0.00002 0.00000 -0.00056 -0.00056 3.10901 D9 -3.10255 0.00001 0.00000 0.00003 0.00003 -3.10252 D10 0.00856 -0.00001 0.00000 -0.00040 -0.00040 0.00817 D11 -0.78906 0.00000 0.00000 0.00003 0.00003 -0.78904 D12 2.36518 -0.00001 0.00000 -0.00050 -0.00050 2.36468 D13 -3.04642 0.00000 0.00000 0.00014 0.00014 -3.04627 D14 0.10783 -0.00001 0.00000 -0.00038 -0.00038 0.10745 D15 1.15220 0.00001 0.00000 0.00013 0.00013 1.15234 D16 -1.97674 0.00000 0.00000 -0.00039 -0.00039 -1.97713 D17 1.00755 -0.00002 0.00000 0.00025 0.00025 1.00780 D18 -0.99833 -0.00001 0.00000 0.00024 0.00024 -0.99809 D19 3.13840 0.00001 0.00000 0.00059 0.00059 3.13900 D20 1.13253 0.00001 0.00000 0.00058 0.00058 1.13311 D21 -1.02131 0.00000 0.00000 0.00039 0.00039 -1.02091 D22 -3.02718 0.00000 0.00000 0.00038 0.00038 -3.02680 D23 3.10973 -0.00001 0.00000 -0.00020 -0.00020 3.10953 D24 -0.00354 0.00000 0.00000 0.00020 0.00020 -0.00335 D25 -0.91294 -0.00002 0.00000 -0.00025 -0.00025 -0.91319 D26 2.25697 -0.00001 0.00000 0.00015 0.00015 2.25712 D27 1.09602 -0.00001 0.00000 -0.00023 -0.00023 1.09579 D28 -2.01726 0.00001 0.00000 0.00017 0.00017 -2.01709 D29 0.94669 0.00001 0.00000 0.00043 0.00043 0.94712 D30 -2.18679 0.00000 0.00000 -0.00011 -0.00011 -2.18690 D31 -3.07110 0.00000 0.00000 0.00028 0.00028 -3.07082 D32 0.07861 -0.00001 0.00000 -0.00027 -0.00027 0.07835 D33 -1.09444 0.00001 0.00000 0.00030 0.00030 -1.09414 D34 2.05527 0.00000 0.00000 -0.00024 -0.00024 2.05503 D35 -0.92548 0.00001 0.00000 0.00056 0.00056 -0.92492 D36 -3.06678 0.00001 0.00000 0.00057 0.00057 -3.06622 D37 1.10874 0.00000 0.00000 0.00042 0.00042 1.10916 D38 -0.10848 -0.00001 0.00000 -0.00031 -0.00031 -0.10879 D39 3.02011 0.00000 0.00000 0.00023 0.00023 3.02035 D40 3.02468 0.00000 0.00000 0.00025 0.00025 3.02493 D41 -0.12991 0.00001 0.00000 0.00080 0.00080 -0.12912 D42 -0.01115 0.00001 0.00000 0.00064 0.00064 -0.01050 D43 3.13143 0.00001 0.00000 0.00044 0.00044 3.13187 D44 3.13971 0.00000 0.00000 0.00003 0.00003 3.13974 D45 -0.00089 0.00000 0.00000 -0.00018 -0.00018 -0.00107 D46 3.12994 -0.00001 0.00000 -0.00005 -0.00005 3.12989 D47 0.00258 -0.00002 0.00000 -0.00064 -0.00064 0.00194 D48 3.13441 -0.00001 0.00000 0.00011 0.00011 3.13452 D49 -0.06775 0.00001 0.00000 -0.00053 -0.00053 -0.06828 D50 1.86779 -0.00002 0.00000 -0.00076 -0.00076 1.86703 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-9.072970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,17) 1.881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5301 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4467 -DE/DX = 0.0 ! ! R11 R(4,6) 1.08 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4853 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3359 -DE/DX = -0.0001 ! ! R15 R(11,13) 1.0814 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1363 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5989 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2254 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3522 -DE/DX = 0.0 ! ! A5 A(1,2,10) 111.2036 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3185 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.6359 -DE/DX = 0.0 ! ! A8 A(8,2,17) 110.381 -DE/DX = 0.0 ! ! A9 A(10,2,17) 103.0291 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9699 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.3956 -DE/DX = 0.0 ! ! A12 A(4,3,18) 108.9857 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.4658 -DE/DX = 0.0 ! ! A14 A(7,3,18) 103.2998 -DE/DX = 0.0 ! ! A15 A(9,3,18) 106.1423 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.114 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7393 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1242 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.9441 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.4108 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.6433 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.6273 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.5195 -DE/DX = 0.0 ! ! A24 A(9,10,12) 124.8488 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.4135 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.5794 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.007 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4318 -DE/DX = 0.0 ! ! A29 A(15,12,16) 112.875 -DE/DX = 0.0 ! ! A30 A(2,17,18) 96.6931 -DE/DX = 0.0 ! ! A31 A(2,17,19) 106.6558 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.57 -DE/DX = 0.0 ! ! A33 A(3,18,17) 117.0772 -DE/DX = 0.0 ! ! A34 L(10,12,16,15,-1) 236.3068 -DE/DX = 0.0 ! ! A35 L(10,12,16,15,-2) 179.5886 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8427 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.6705 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -59.7305 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0057 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -131.4924 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 118.1066 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0881 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1658 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7633 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4906 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -45.21 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 135.5151 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -174.5467 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) 6.1784 -DE/DX = 0.0 ! ! D15 D(17,2,10,9) 66.0162 -DE/DX = 0.0 ! ! D16 D(17,2,10,12) -113.2587 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 57.7281 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -57.1999 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 179.8172 -DE/DX = 0.0 ! ! D20 D(8,2,17,19) 64.8891 -DE/DX = 0.0 ! ! D21 D(10,2,17,18) -58.5165 -DE/DX = 0.0 ! ! D22 D(10,2,17,19) -173.4446 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.1745 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.2031 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -52.3074 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 129.315 -DE/DX = 0.0 ! ! D27 D(18,3,4,1) 62.7972 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) -115.5804 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 54.2411 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -125.2938 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -175.9609 -DE/DX = 0.0 ! ! D32 D(7,3,9,11) 4.5042 -DE/DX = 0.0 ! ! D33 D(18,3,9,10) -62.7069 -DE/DX = 0.0 ! ! D34 D(18,3,9,11) 117.7582 -DE/DX = 0.0 ! ! D35 D(4,3,18,17) -53.0261 -DE/DX = 0.0 ! ! D36 D(7,3,18,17) -175.7138 -DE/DX = 0.0 ! ! D37 D(9,3,18,17) 63.5258 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -6.2153 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) 173.0396 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) 173.3015 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) -7.4435 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -0.6386 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) 179.4179 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.8923 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -0.0512 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 179.3324 -DE/DX = 0.0 ! ! D47 D(9,10,12,15) 0.1479 -DE/DX = 0.0 ! ! D48 D(10,12,15,16) 179.5886 -DE/DX = 0.0 ! ! D49 D(2,17,18,3) -3.8816 -DE/DX = 0.0 ! ! 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7,-0.00003219,-0.00000160,0.00000953,-0.00000268,0.00001585,0.00001575 ,-0.00001819,0.00000771,-0.00001999,0.00008176,-0.00000090,-0.00005263 ,-0.00005781,0.00003461,0.00000397,-0.00001673,-0.00000506,0.00003395, 0.00003003,-0.00003160,-0.00000893,0.00000054,0.00001642,-0.00000424,0 .00000037,-0.00001085,-0.00000289,0.00000554,-0.00000419,0.00004233,0. 00000716,0.00000083,-0.00000091,-0.00001599,-0.00000649,0.00000674,0.0 0000954,0.00001420,-0.00001874,0.00000952,0.00000958,-0.00000940|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 14:35:55 2017.