Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex 3.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 -3.90093 1.19195 0. C -5.2253 1.53451 -0.57887 C -5.41808 2.79404 -1.17766 C -4.33239 3.82992 -1.20089 H -6.12597 -0.37697 -0.11451 H -3.79965 0.11515 0.22136 C -6.27556 0.60198 -0.56612 C -6.65847 3.10263 -1.75674 H -4.36002 4.45279 -0.28097 C -7.70005 2.17429 -1.7335 C -7.50715 0.92246 -1.13778 H -6.8104 4.07115 -2.23215 H -8.65939 2.42077 -2.1846 H -8.31779 0.19525 -1.12581 O -2.98877 3.32964 -1.24652 O -2.88185 1.01329 -2.45013 S -2.60436 1.70327 -1.19522 H -3.72782 1.72393 0.95409 H -4.40315 4.48815 -2.09267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 estimate D2E/DX2 ! ! R2 R(1,6) 1.104 estimate D2E/DX2 ! ! R3 R(1,17) 1.8361 estimate D2E/DX2 ! ! R4 R(1,18) 1.106 estimate D2E/DX2 ! ! R5 R(2,3) 1.4079 estimate D2E/DX2 ! ! R6 R(2,7) 1.4046 estimate D2E/DX2 ! ! R7 R(3,4) 1.5008 estimate D2E/DX2 ! ! R8 R(3,8) 1.4033 estimate D2E/DX2 ! ! R9 R(4,9) 1.1113 estimate D2E/DX2 ! ! R10 R(4,15) 1.4345 estimate D2E/DX2 ! ! R11 R(4,19) 1.1107 estimate D2E/DX2 ! ! R12 R(5,7) 1.0884 estimate D2E/DX2 ! ! R13 R(7,11) 1.3951 estimate D2E/DX2 ! ! R14 R(8,10) 1.3954 estimate D2E/DX2 ! ! R15 R(8,12) 1.0895 estimate D2E/DX2 ! ! R16 R(10,11) 1.3997 estimate D2E/DX2 ! ! R17 R(10,13) 1.0884 estimate D2E/DX2 ! ! R18 R(11,14) 1.0891 estimate D2E/DX2 ! ! R19 R(15,17) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.636 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.1622 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.3954 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.7174 estimate D2E/DX2 ! ! A5 A(6,1,18) 106.3688 estimate D2E/DX2 ! ! A6 A(17,1,18) 108.4864 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6137 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6664 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.6985 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.67 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.5568 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.7693 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.8586 estimate D2E/DX2 ! ! A14 A(3,4,15) 115.937 estimate D2E/DX2 ! ! A15 A(3,4,19) 112.0498 estimate D2E/DX2 ! ! A16 A(9,4,15) 104.1873 estimate D2E/DX2 ! ! A17 A(9,4,19) 109.3236 estimate D2E/DX2 ! ! A18 A(15,4,19) 103.935 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.8771 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.2563 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.8654 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.4386 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.9209 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.64 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.9473 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.0235 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0277 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.1002 estimate D2E/DX2 ! ! A29 A(7,11,14) 119.9466 estimate D2E/DX2 ! ! A30 A(10,11,14) 119.9522 estimate D2E/DX2 ! ! A31 A(4,15,17) 123.6161 estimate D2E/DX2 ! ! A32 A(1,17,15) 97.3832 estimate D2E/DX2 ! ! A33 A(1,17,16) 107.095 estimate D2E/DX2 ! ! A34 A(15,17,16) 112.9529 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -166.5086 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 11.803 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -45.0755 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 133.2362 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 74.064 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -107.6244 estimate D2E/DX2 ! ! D7 D(2,1,17,15) 59.2824 estimate D2E/DX2 ! ! D8 D(2,1,17,16) -57.5424 estimate D2E/DX2 ! ! D9 D(6,1,17,15) -177.4976 estimate D2E/DX2 ! ! D10 D(6,1,17,16) 65.6777 estimate D2E/DX2 ! ! D11 D(18,1,17,15) -61.6816 estimate D2E/DX2 ! ! D12 D(18,1,17,16) -178.5063 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -2.4623 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 178.2569 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 179.2095 estimate D2E/DX2 ! ! D16 D(7,2,3,8) -0.0712 estimate D2E/DX2 ! ! D17 D(1,2,7,5) 0.9624 estimate D2E/DX2 ! ! D18 D(1,2,7,11) -178.6229 estimate D2E/DX2 ! ! D19 D(3,2,7,5) 179.2727 estimate D2E/DX2 ! ! D20 D(3,2,7,11) -0.3127 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -87.5369 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 30.9517 estimate D2E/DX2 ! ! D23 D(2,3,4,19) 150.0249 estimate D2E/DX2 ! ! D24 D(8,3,4,9) 91.7494 estimate D2E/DX2 ! ! D25 D(8,3,4,15) -149.762 estimate D2E/DX2 ! ! D26 D(8,3,4,19) -30.6888 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 0.452 estimate D2E/DX2 ! ! D28 D(2,3,8,12) -179.2768 estimate D2E/DX2 ! ! D29 D(4,3,8,10) -178.8497 estimate D2E/DX2 ! ! D30 D(4,3,8,12) 1.4216 estimate D2E/DX2 ! ! D31 D(3,4,15,17) -3.2261 estimate D2E/DX2 ! ! D32 D(9,4,15,17) 118.8711 estimate D2E/DX2 ! ! D33 D(19,4,15,17) -126.648 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.3192 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.9489 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.2662 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.3635 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -0.4485 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.9937 estimate D2E/DX2 ! ! D40 D(12,8,10,11) 179.2809 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.2769 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 0.0613 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.5685 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.6191 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -0.0107 estimate D2E/DX2 ! ! D46 D(4,15,17,1) -37.3883 estimate D2E/DX2 ! ! D47 D(4,15,17,16) 74.7459 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.900929 1.191950 0.000000 2 6 0 -5.225297 1.534507 -0.578865 3 6 0 -5.418078 2.794044 -1.177656 4 6 0 -4.332392 3.829915 -1.200890 5 1 0 -6.125973 -0.376967 -0.114511 6 1 0 -3.799655 0.115150 0.221363 7 6 0 -6.275562 0.601975 -0.566122 8 6 0 -6.658466 3.102631 -1.756741 9 1 0 -4.360023 4.452785 -0.280965 10 6 0 -7.700055 2.174287 -1.733495 11 6 0 -7.507152 0.922463 -1.137779 12 1 0 -6.810399 4.071145 -2.232148 13 1 0 -8.659392 2.420768 -2.184603 14 1 0 -8.317794 0.195247 -1.125813 15 8 0 -2.988774 3.329640 -1.246518 16 8 0 -2.881850 1.013285 -2.450125 17 16 0 -2.604360 1.703269 -1.195219 18 1 0 -3.727820 1.723927 0.954089 19 1 0 -4.403146 4.488145 -2.092670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485389 0.000000 3 C 2.501064 1.407888 0.000000 4 C 2.930385 2.540294 1.500761 0.000000 5 H 2.724965 2.163464 3.418582 4.700533 0.000000 6 H 1.103973 2.165039 3.428268 4.013240 2.401405 7 C 2.511463 1.404576 2.431958 3.820790 1.088419 8 C 3.786932 2.429069 1.403256 2.499707 3.884337 9 H 3.304959 3.058397 2.162165 1.111302 5.145172 10 C 4.289913 2.804802 2.429089 3.790241 3.407013 11 C 3.791043 2.427724 2.805109 4.305387 2.154820 12 H 4.662324 3.417664 2.163677 2.694848 4.973784 13 H 5.378239 3.893181 3.414585 4.655783 4.304743 14 H 4.665787 3.414133 3.894199 5.394430 2.480774 15 O 2.637338 2.944537 2.488599 1.434457 4.986220 16 O 2.659616 3.043851 3.350035 3.405593 4.232284 17 S 1.836052 2.697718 3.017798 2.740210 4.230493 18 H 1.106007 2.151340 2.923433 3.073211 3.362558 19 H 3.936546 3.419286 2.176538 1.110650 5.527256 6 7 8 9 10 6 H 0.000000 7 C 2.643340 0.000000 8 C 4.583747 2.795974 0.000000 9 H 4.402434 4.310376 3.046912 0.000000 10 C 4.824379 2.421591 1.395446 4.296186 0.000000 11 C 4.030453 1.395105 2.420024 4.806425 1.399697 12 H 5.543843 3.885464 1.089548 3.155488 2.153651 13 H 5.892503 3.407365 2.156782 5.122256 1.088384 14 H 4.715387 2.156245 3.406512 5.874040 2.160435 15 O 3.625624 4.325051 3.711940 2.018433 4.875260 16 O 2.964095 3.903322 4.371382 4.326709 5.007653 17 S 2.440811 3.884113 4.325424 3.387927 5.145649 18 H 1.769240 3.171878 4.223519 3.061324 4.817114 19 H 4.984179 4.575872 2.668139 1.812563 4.043829 11 12 13 14 15 11 C 0.000000 12 H 3.405482 0.000000 13 H 2.160652 2.478867 0.000000 14 H 1.089094 4.303348 2.488106 0.000000 15 O 5.120748 4.015733 5.819103 6.183643 0.000000 16 O 4.808734 4.983123 5.952437 5.654421 2.612586 17 S 4.964910 4.936884 6.177143 5.909507 1.671971 18 H 4.393359 5.016356 5.887052 5.265996 2.822618 19 H 4.822941 2.447082 4.732666 5.889674 2.014586 16 17 18 19 16 O 0.000000 17 S 1.458721 0.000000 18 H 3.579015 2.425307 0.000000 19 H 3.810088 3.434616 4.168898 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 -0.796258 -1.102620 -0.955473 2 6 0 0.509631 -0.567259 -0.492414 3 6 0 0.635851 0.804756 -0.202943 4 6 0 -0.504434 1.760076 -0.401428 5 1 0 1.511162 -2.484764 -0.518524 6 1 0 -0.839667 -2.205209 -0.921261 7 6 0 1.608969 -1.421596 -0.306948 8 6 0 1.859731 1.302792 0.269503 9 1 0 -0.514036 2.154366 -1.440387 10 6 0 2.950140 0.449648 0.443924 11 6 0 2.823391 -0.914169 0.155671 12 1 0 1.960531 2.361443 0.506596 13 1 0 3.896297 0.843177 0.810669 14 1 0 3.672306 -1.581311 0.298464 15 8 0 -1.818704 1.214615 -0.220232 16 8 0 -1.795214 -0.763723 1.486000 17 16 0 -2.114348 -0.397422 0.110557 18 1 0 -1.001486 -0.814974 -2.003515 19 1 0 -0.466317 2.609133 0.313550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720555 0.7881745 0.6593867 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.504709296209 -2.083650570566 -1.805581824619 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 0.963062433718 -1.071963914520 -0.930526985706 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.201583979031 1.520767670750 -0.383506223978 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 -0.953241759874 3.326061450441 -0.758589922947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.855683134397 -4.695524074087 -0.979869100349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.586740104885 -4.167240957554 -1.740931789905 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 C7 Shell 7 SP 6 bf 19 - 22 3.040510889650 -2.686427782684 -0.580047800153 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 C8 Shell 8 SP 6 bf 23 - 26 3.514382230625 2.461920209626 0.509286643811 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 H9 Shell 9 S 6 bf 27 - 27 -0.971386485584 4.071162195502 -2.721937578579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.574957562664 0.849711424634 0.838895131867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.335434814955 -1.727529329849 0.294175570531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.704867210942 4.462479718334 0.957328093769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.362934396546 1.593373368057 1.531941627574 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 6.939653462374 -2.988245455520 0.564014277465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.436852526406 2.295288875316 -0.416178851390 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 O16 Shell 16 SP 6 bf 43 - 46 -3.392463150215 -1.443228139129 2.808133673139 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.995539081276 -0.751018359405 0.208922529713 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 H18 Shell 18 S 6 bf 56 - 56 -1.892534575265 -1.540078404420 -3.786095229621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.881211452503 4.930546523675 0.592523117414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170855190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087171996E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.23714 0.08122 0.03030 0.44594 -0.06245 2 1PX -0.02370 0.08406 -0.00719 0.09486 -0.03071 3 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 4 1PZ 0.07847 -0.00228 -0.01661 0.01393 -0.00404 5 2 C 1S 0.19459 0.34955 -0.04125 0.38891 -0.09615 6 1PX -0.05638 0.10114 -0.08503 -0.08822 0.08683 7 1PY 0.01967 0.05662 0.05000 -0.11832 -0.14885 8 1PZ 0.00798 0.03381 -0.01974 -0.05006 0.00393 9 3 C 1S 0.15491 0.37769 0.06916 -0.05802 -0.39549 10 1PX -0.04274 0.07702 -0.13681 -0.08760 0.02961 11 1PY -0.03902 -0.05921 0.06419 -0.17606 -0.08999 12 1PZ -0.00762 0.00820 -0.02403 -0.06268 0.00663 13 4 C 1S 0.13840 0.17024 0.36038 -0.16163 -0.27355 14 1PX -0.03383 0.04593 -0.14918 0.02106 -0.20558 15 1PY -0.07554 -0.04640 -0.08137 -0.02183 -0.00200 16 1PZ 0.01619 0.00656 0.01615 -0.02700 0.00385 17 5 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10443 18 6 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01520 19 7 C 1S 0.07681 0.32293 -0.16514 0.21082 0.25501 20 1PX -0.03219 0.00439 -0.03384 -0.14503 0.12126 21 1PY 0.03039 0.12373 -0.04253 0.00398 0.00505 22 1PZ -0.00084 0.02150 -0.01828 -0.04451 0.03820 23 8 C 1S 0.05698 0.34203 -0.09843 -0.30887 -0.19517 24 1PX -0.02430 -0.02682 -0.05761 -0.04202 0.16310 25 1PY -0.02306 -0.11714 0.05821 0.02391 -0.04633 26 1PZ -0.00957 -0.03182 -0.00511 -0.00847 0.04527 27 9 H 1S 0.04505 0.06659 0.13794 -0.06157 -0.12117 28 10 C 1S 0.03573 0.31780 -0.18349 -0.29509 0.18294 29 1PX -0.02044 -0.11108 0.03774 0.04991 0.04416 30 1PY -0.00580 -0.04053 0.03609 -0.03472 -0.14213 31 1PZ -0.00691 -0.04202 0.01860 0.00900 -0.01203 32 11 C 1S 0.03879 0.31538 -0.19850 -0.10295 0.37634 33 1PX -0.02194 -0.09700 0.04159 -0.05713 -0.03213 34 1PY 0.00956 0.07478 -0.03668 -0.10402 0.00177 35 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00979 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13358 -0.10111 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11856 0.07469 38 14 H 1S 0.00835 0.08981 -0.06508 -0.03932 0.15806 39 15 O 1S 0.28673 0.04790 0.62552 -0.17037 0.43313 40 1PX 0.06856 0.05934 0.19119 -0.05576 -0.05897 41 1PY -0.12484 0.03424 -0.00037 -0.04989 -0.09655 42 1PZ 0.03412 -0.02236 -0.02808 -0.01730 0.01974 43 16 O 1S 0.47865 -0.25616 -0.33197 -0.23448 -0.09932 44 1PX -0.03300 0.02938 0.03627 0.03361 0.00042 45 1PY 0.07718 -0.02920 -0.00917 -0.03139 0.01705 46 1PZ -0.26287 0.10949 0.11418 0.04292 0.01596 47 17 S 1S 0.57343 -0.16797 -0.05308 0.02658 0.08319 48 1PX 0.18069 -0.00706 0.02524 0.06852 -0.01271 49 1PY 0.00905 0.03231 0.17732 -0.05010 0.14033 50 1PZ 0.17272 -0.12591 -0.18235 -0.16482 -0.05021 51 1D 0 0.04641 -0.02785 -0.04171 -0.02202 -0.01828 52 1D+1 0.00803 -0.01165 -0.01764 -0.02248 -0.00243 53 1D-1 -0.03036 0.01488 0.01052 0.01860 -0.00604 54 1D+2 -0.01174 0.00535 -0.01145 0.00946 -0.02365 55 1D-2 -0.00447 0.00419 0.01567 -0.00949 0.00717 56 18 H 1S 0.08259 0.03725 0.02935 0.18717 -0.02674 57 19 H 1S 0.04192 0.06477 0.13037 -0.08933 -0.12505 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S -0.26097 0.32738 -0.12669 0.09283 0.24588 2 1PX 0.08939 -0.08035 -0.17920 -0.12732 -0.02550 3 1PY -0.02482 -0.04385 0.10276 -0.13029 -0.09302 4 1PZ 0.00391 -0.04209 0.05288 -0.02629 -0.19548 5 2 C 1S 0.07488 -0.19303 -0.16119 -0.25311 -0.12622 6 1PX 0.15117 -0.19073 0.00128 0.08266 -0.11633 7 1PY -0.03962 -0.07802 0.20600 -0.26095 0.12343 8 1PZ 0.03225 -0.07522 0.05511 -0.01390 -0.05461 9 3 C 1S 0.02668 -0.18255 0.23771 -0.13986 0.16362 10 1PX -0.12862 -0.17100 -0.06497 0.14600 0.15110 11 1PY 0.00846 0.14586 0.07412 0.30332 0.05241 12 1PZ -0.04357 -0.03747 -0.00946 0.10266 0.05282 13 4 C 1S 0.29791 0.32566 0.02520 0.07284 -0.19853 14 1PX -0.03505 -0.01379 0.24014 0.03426 -0.01501 15 1PY 0.03577 0.08800 -0.06866 0.12857 -0.10315 16 1PZ -0.00675 -0.03949 0.00162 0.02828 0.04948 17 5 H 1S 0.15213 -0.02695 -0.04107 0.24963 -0.07715 18 6 H 1S -0.10167 0.17163 -0.11248 0.12374 0.16663 19 7 C 1S 0.34551 -0.12297 -0.03928 0.32048 -0.14930 20 1PX 0.05210 0.13262 0.23152 0.06171 0.21539 21 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 22 1PZ 0.01351 0.02908 0.07557 -0.01228 0.05116 23 8 C 1S -0.30931 -0.13755 -0.13250 0.31338 0.11179 24 1PX -0.11909 0.12389 -0.21327 -0.04147 -0.23510 25 1PY 0.02668 0.02520 -0.00371 0.18038 0.01847 26 1PZ -0.03193 0.04042 -0.06723 0.02102 -0.07044 27 9 H 1S 0.13886 0.18010 -0.00249 0.04490 -0.14361 28 10 C 1S -0.28323 0.24966 -0.17779 -0.18814 -0.20468 29 1PX 0.04486 0.12301 0.02666 -0.12724 -0.08330 30 1PY -0.14700 -0.12008 -0.20097 0.17250 -0.14030 31 1PZ -0.01337 0.01473 -0.02881 -0.00641 -0.05255 32 11 C 1S 0.16989 0.27188 0.26244 -0.05530 0.20894 33 1PX -0.10191 0.13743 0.02774 -0.15718 0.07409 34 1PY -0.15996 0.06583 -0.10309 -0.21822 -0.12488 35 1PZ -0.06100 0.05361 -0.00962 -0.08698 -0.00472 36 12 H 1S -0.13454 -0.03367 -0.08267 0.24651 0.03862 37 13 H 1S -0.13803 0.15176 -0.11404 -0.11384 -0.18172 38 14 H 1S 0.08225 0.16479 0.16596 -0.02446 0.17948 39 15 O 1S -0.03996 -0.24067 -0.19236 -0.00989 0.20683 40 1PX 0.14976 0.16741 -0.10767 -0.03657 -0.05965 41 1PY 0.20094 0.15140 -0.28473 -0.01874 0.09292 42 1PZ -0.02208 -0.06619 0.04776 0.01340 -0.01931 43 16 O 1S 0.29132 -0.02800 -0.32223 -0.11934 0.30768 44 1PX -0.02086 0.01789 -0.00584 -0.01219 0.03204 45 1PY 0.00053 -0.04206 0.04364 -0.00283 -0.06216 46 1PZ -0.00101 -0.01523 -0.08311 -0.04582 0.17357 47 17 S 1S -0.22250 0.00795 0.35015 0.15179 -0.29712 48 1PX -0.05611 0.07149 0.02058 -0.00508 0.00106 49 1PY -0.06076 -0.17853 0.09498 -0.02702 -0.02839 50 1PZ 0.18549 -0.07080 -0.11445 -0.05804 -0.01109 51 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 52 1D+1 0.02319 -0.01484 -0.01149 -0.00597 -0.00561 53 1D-1 -0.01078 0.01948 0.00232 0.00736 0.00313 54 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 55 1D-2 0.00424 -0.01284 0.00616 -0.00658 -0.00744 56 18 H 1S -0.13012 0.17204 -0.05210 0.05156 0.21435 57 19 H 1S 0.13761 0.16293 -0.01150 0.10598 -0.12045 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 1 1 C 1S -0.02795 -0.04666 0.00636 0.02161 0.05164 2 1PX 0.25741 -0.01493 0.13105 -0.19417 0.12620 3 1PY 0.07228 0.18343 -0.18470 -0.16201 0.24045 4 1PZ -0.03625 0.22008 0.22638 -0.06392 -0.09491 5 2 C 1S 0.07893 0.03204 0.09505 -0.20781 0.04333 6 1PX -0.16264 -0.18183 -0.04104 0.06430 -0.13270 7 1PY -0.08480 0.15885 -0.16583 0.03850 -0.02858 8 1PZ -0.10263 0.07644 0.10407 0.10114 -0.04452 9 3 C 1S 0.06494 0.00212 0.01753 0.16383 -0.19065 10 1PX -0.20311 -0.11452 0.07734 -0.15202 -0.15280 11 1PY 0.14763 -0.17593 0.05872 0.09812 -0.03095 12 1PZ -0.05721 0.03255 0.22022 0.10864 0.04627 13 4 C 1S 0.00888 -0.10826 -0.03833 0.00487 0.06933 14 1PX 0.26723 -0.22736 -0.03954 0.07678 0.02047 15 1PY -0.09817 -0.26263 0.11280 -0.28911 0.10197 16 1PZ 0.03253 0.06330 0.41932 0.29167 0.28527 17 5 H 1S 0.18727 0.08268 -0.06589 0.20308 -0.19394 18 6 H 1S -0.06035 -0.13209 0.12068 0.12923 -0.15150 19 7 C 1S 0.05146 0.00924 -0.09741 0.13780 -0.03219 20 1PX -0.07155 0.15457 -0.18521 0.02241 0.17050 21 1PY -0.23884 -0.15510 0.04441 -0.19491 0.21820 22 1PZ -0.07877 0.06580 0.01957 0.01272 0.09288 23 8 C 1S -0.00090 0.12163 0.00709 -0.13433 0.03480 24 1PX 0.01971 0.12986 -0.21956 -0.02459 0.20400 25 1PY 0.24668 0.14400 0.06627 -0.25653 0.05532 26 1PZ 0.04393 0.11212 0.03015 0.01155 0.12433 27 9 H 1S -0.03706 -0.15878 -0.25519 -0.25901 -0.12189 28 10 C 1S 0.07062 -0.06367 -0.04032 0.15706 -0.04718 29 1PX 0.28187 -0.00383 0.09866 0.02982 -0.26675 30 1PY 0.09113 0.20510 -0.17956 0.03639 0.00376 31 1PZ 0.09966 0.06063 0.04066 0.05135 -0.05667 32 11 C 1S 0.01634 0.04395 0.06560 -0.14796 0.07909 33 1PX 0.22498 0.03891 0.20314 -0.18028 -0.23961 34 1PY -0.13194 -0.28151 0.05876 0.11930 0.02097 35 1PZ 0.03986 -0.01493 0.11121 -0.00573 -0.06156 36 12 H 1S 0.16148 0.17346 0.04328 -0.24556 0.09342 37 13 H 1S 0.23487 0.02918 0.00271 0.12025 -0.19925 38 14 H 1S 0.17747 0.15629 0.12506 -0.22501 -0.10409 39 15 O 1S 0.01753 -0.08720 0.04477 -0.05730 -0.12716 40 1PX -0.16918 0.37079 0.02324 0.22132 0.08454 41 1PY -0.26658 0.14097 0.18245 -0.10665 -0.15137 42 1PZ 0.10891 -0.07109 0.29420 0.16600 0.28284 43 16 O 1S 0.15090 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42 1PZ 0.00000 1.87779 43 16 O 1S 0.00000 0.00000 1.88394 44 1PX 0.00000 0.00000 0.00000 1.77186 45 1PY 0.00000 0.00000 0.00000 0.00000 1.65138 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.36797 47 17 S 1S 0.00000 1.83438 48 1PX 0.00000 0.00000 1.07473 49 1PY 0.00000 0.00000 0.00000 0.73856 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.76695 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.09151 52 1D+1 0.00000 0.09337 53 1D-1 0.00000 0.00000 0.10801 54 1D+2 0.00000 0.00000 0.00000 0.05199 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.01775 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80712 57 19 H 1S 0.00000 0.85355 Gross orbital populations: 1 1 1 C 1S 1.13317 2 1PX 1.11515 3 1PY 1.18802 4 1PZ 1.17273 5 2 C 1S 1.07875 6 1PX 0.92136 7 1PY 0.94390 8 1PZ 0.95549 9 3 C 1S 1.10108 10 1PX 0.98443 11 1PY 0.98574 12 1PZ 1.04008 13 4 C 1S 1.09685 14 1PX 0.80120 15 1PY 0.99358 16 1PZ 1.11934 17 5 H 1S 0.84620 18 6 H 1S 0.81078 19 7 C 1S 1.10822 20 1PX 0.98561 21 1PY 1.06835 22 1PZ 1.03208 23 8 C 1S 1.10515 24 1PX 0.97072 25 1PY 1.06044 26 1PZ 0.98887 27 9 H 1S 0.86076 28 10 C 1S 1.10479 29 1PX 1.04668 30 1PY 0.99013 31 1PZ 1.02286 32 11 C 1S 1.10528 33 1PX 1.02437 34 1PY 1.00492 35 1PZ 0.97659 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.85443 39 15 O 1S 1.86245 40 1PX 1.38014 41 1PY 1.46548 42 1PZ 1.87779 43 16 O 1S 1.88394 44 1PX 1.77186 45 1PY 1.65138 46 1PZ 1.36797 47 17 S 1S 1.83438 48 1PX 1.07473 49 1PY 0.73856 50 1PZ 0.76695 51 1D 0 0.09151 52 1D+1 0.09337 53 1D-1 0.10801 54 1D+2 0.05199 55 1D-2 0.01775 56 18 H 1S 0.80712 57 19 H 1S 0.85355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.609072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111331 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.010965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810779 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194253 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125190 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860764 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164450 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585865 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675150 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777254 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807121 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.853549 Mulliken charges: 1 1 C -0.609072 2 C 0.100499 3 C -0.111331 4 C -0.010965 5 H 0.153796 6 H 0.189221 7 C -0.194253 8 C -0.125190 9 H 0.139236 10 C -0.164450 11 C -0.111147 12 H 0.147115 13 H 0.149910 14 H 0.145569 15 O -0.585865 16 O -0.675150 17 S 1.222746 18 H 0.192879 19 H 0.146451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226971 2 C 0.100499 3 C -0.111331 4 C 0.274721 7 C -0.040457 8 C 0.021925 10 C -0.014540 11 C 0.034423 15 O -0.585865 16 O -0.675150 17 S 1.222746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6183 Y= 0.1602 Z= -3.7746 Tot= 3.8282 N-N= 3.445170855190D+02 E-N=-6.173561715930D+02 KE=-3.445380201632D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160609 -0.946826 2 O -1.103385 -1.079029 3 O -1.066610 -0.930380 4 O -0.999370 -0.990449 5 O -0.981917 -0.939558 6 O -0.920225 -0.884580 7 O -0.864864 -0.843800 8 O -0.808201 -0.729557 9 O -0.784474 -0.773743 10 O -0.704611 -0.677339 11 O -0.649153 -0.585669 12 O -0.614001 -0.546835 13 O -0.605536 -0.563887 14 O -0.579895 -0.574325 15 O -0.567242 -0.527861 16 O -0.547351 -0.484166 17 O -0.528227 -0.507406 18 O -0.526359 -0.456185 19 O -0.514898 -0.487306 20 O -0.490340 -0.426836 21 O -0.477017 -0.449572 22 O -0.468103 -0.387542 23 O -0.447663 -0.433638 24 O -0.439972 -0.360077 25 O -0.406692 -0.299237 26 O -0.398219 -0.294307 27 O -0.359301 -0.384732 28 O -0.351573 -0.381442 29 O -0.323496 -0.280616 30 V 0.000629 -0.244953 31 V 0.004607 -0.274504 32 V 0.011890 -0.160601 33 V 0.030058 -0.154395 34 V 0.053171 -0.121432 35 V 0.090118 -0.236920 36 V 0.115165 -0.137758 37 V 0.123885 -0.211236 38 V 0.138619 -0.195342 39 V 0.160813 -0.229686 40 V 0.169830 -0.217475 41 V 0.174435 -0.173057 42 V 0.178791 -0.214515 43 V 0.181034 -0.221548 44 V 0.188141 -0.220748 45 V 0.193079 -0.243347 46 V 0.200373 -0.248418 47 V 0.202285 -0.261653 48 V 0.209570 -0.247695 49 V 0.211051 -0.232298 50 V 0.216525 -0.130277 51 V 0.220709 -0.229565 52 V 0.222612 -0.147365 53 V 0.223793 -0.208091 54 V 0.227153 -0.189568 55 V 0.237558 -0.121035 56 V 0.241778 -0.103812 57 V 0.274404 -0.031708 Total kinetic energy from orbitals=-3.445380201632D+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 -0.000014372 -0.000084127 -0.000066314 2 6 -0.000020480 -0.000043146 -0.000045417 3 6 0.000026836 -0.000000367 -0.000070667 4 6 0.000134471 0.000024203 -0.000184904 5 1 -0.000003305 0.000005542 0.000004362 6 1 -0.000001977 0.000006493 -0.000018045 7 6 -0.000041894 0.000026106 0.000033856 8 6 -0.000028171 -0.000038836 -0.000018028 9 1 0.000021030 -0.000099073 -0.000211099 10 6 -0.000034514 0.000034725 0.000064003 11 6 -0.000059622 0.000034828 0.000098712 12 1 -0.000001851 -0.000005648 -0.000002792 13 1 0.000001408 0.000004855 0.000011224 14 1 0.000002442 0.000013759 0.000014404 15 8 -0.000216836 0.000118138 0.000249489 16 8 0.000109077 0.000198643 -0.000022463 17 16 0.000074128 -0.000020128 0.000052065 18 1 -0.000004850 -0.000022191 -0.000015572 19 1 0.000058480 -0.000153775 0.000127184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249489 RMS 0.000082223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263326 RMS 0.000093756 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21045 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13900775D-05 EMin= 1.07677094D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689903 RMS(Int)= 0.00002382 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R2 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R3 3.46964 0.00010 0.00000 0.00051 0.00051 3.47014 R4 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 R5 2.66052 -0.00002 0.00000 0.00022 0.00021 2.66074 R6 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R7 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R10 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R11 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R12 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R13 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R14 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R15 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R16 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R17 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R18 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 A1 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A2 1.88779 0.00022 0.00000 0.00291 0.00291 1.89069 A3 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A4 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A5 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A6 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A7 2.08765 -0.00007 0.00000 0.00101 0.00100 2.08865 A8 2.10603 0.00008 0.00000 -0.00063 -0.00063 2.10539 A9 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A10 2.12354 -0.00007 0.00000 0.00072 0.00071 2.12425 A11 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A12 2.07292 0.00007 0.00000 -0.00061 -0.00060 2.07231 A13 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A14 2.02348 0.00023 0.00000 0.00176 0.00175 2.02524 A15 1.95564 0.00004 0.00000 0.00049 0.00049 1.95613 A16 1.81841 -0.00017 0.00000 -0.00132 -0.00132 1.81709 A17 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A18 1.81401 -0.00003 0.00000 0.00006 0.00007 1.81408 A19 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A20 2.09887 0.00001 0.00000 0.00031 0.00031 2.09917 A21 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A22 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A23 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A24 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A25 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A26 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A27 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A28 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A29 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A30 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A31 2.15751 0.00002 0.00000 0.00046 0.00045 2.15795 A32 1.69966 -0.00009 0.00000 0.00057 0.00056 1.70022 A33 1.86916 0.00026 0.00000 0.00175 0.00175 1.87091 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 D1 -2.90612 0.00002 0.00000 0.00449 0.00449 -2.90164 D2 0.20600 0.00006 0.00000 0.00931 0.00931 0.21531 D3 -0.78672 0.00020 0.00000 0.00687 0.00687 -0.77985 D4 2.32541 0.00024 0.00000 0.01169 0.01169 2.33710 D5 1.29266 0.00007 0.00000 0.00602 0.00602 1.29868 D6 -1.87840 0.00011 0.00000 0.01084 0.01084 -1.86756 D7 1.03467 -0.00014 0.00000 -0.00479 -0.00480 1.02988 D8 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00857 D9 -3.09792 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D10 1.14629 0.00011 0.00000 -0.00231 -0.00231 1.14398 D11 -1.07655 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D12 -3.11552 0.00006 0.00000 -0.00366 -0.00365 -3.11918 D13 -0.04298 -0.00004 0.00000 -0.00148 -0.00148 -0.04446 D14 3.11117 0.00001 0.00000 0.00342 0.00342 3.11459 D15 3.12780 -0.00008 0.00000 -0.00625 -0.00625 3.12154 D16 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D17 0.01680 -0.00002 0.00000 -0.00305 -0.00305 0.01375 D18 -3.11756 -0.00008 0.00000 -0.00621 -0.00621 -3.12376 D19 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D20 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D21 -1.52781 -0.00003 0.00000 -0.00559 -0.00559 -1.53340 D22 0.54021 -0.00017 0.00000 -0.00679 -0.00679 0.53342 D23 2.61843 -0.00001 0.00000 -0.00503 -0.00503 2.61340 D24 1.60133 -0.00009 0.00000 -0.01045 -0.01045 1.59088 D25 -2.61384 -0.00022 0.00000 -0.01165 -0.01165 -2.62549 D26 -0.53562 -0.00006 0.00000 -0.00989 -0.00989 -0.54551 D27 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D28 -3.12897 0.00000 0.00000 -0.00066 -0.00065 -3.12962 D29 -3.12152 0.00013 0.00000 0.00774 0.00773 -3.11378 D30 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D31 -0.05631 0.00021 0.00000 0.00860 0.00860 -0.04771 D32 2.07469 0.00010 0.00000 0.00754 0.00754 2.08223 D33 -2.21042 0.00004 0.00000 0.00684 0.00684 -2.20359 D34 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D35 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D36 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D37 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D38 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D39 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D40 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D41 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D42 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D43 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D44 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D45 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D46 -0.65255 -0.00001 0.00000 -0.00281 -0.00280 -0.65535 D47 1.30456 0.00019 0.00000 -0.00090 -0.00090 1.30366 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036080 0.001800 NO RMS Displacement 0.006898 0.001200 NO Predicted change in Energy=-1.072785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901211 1.188282 -0.003159 2 6 0 -5.224750 1.531920 -0.583814 3 6 0 -5.417219 2.791497 -1.182888 4 6 0 -4.332972 3.828963 -1.203964 5 1 0 -6.128256 -0.376815 -0.113890 6 1 0 -3.799420 0.110655 0.213821 7 6 0 -6.276917 0.601502 -0.567145 8 6 0 -6.658555 3.101148 -1.759521 9 1 0 -4.367777 4.454820 -0.286768 10 6 0 -7.702443 2.175599 -1.730590 11 6 0 -7.510319 0.924369 -1.133513 12 1 0 -6.810510 4.069827 -2.234572 13 1 0 -8.663068 2.423968 -2.177888 14 1 0 -8.322827 0.199361 -1.116661 15 8 0 -2.987810 3.333073 -1.238044 16 8 0 -2.862757 1.022358 -2.448075 17 16 0 -2.598224 1.708080 -1.188108 18 1 0 -3.732740 1.715700 0.954239 19 1 0 -4.399336 4.483867 -2.098129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485598 0.000000 3 C 2.502067 1.408002 0.000000 4 C 2.932840 2.540918 1.500790 0.000000 5 H 2.724246 2.163428 3.418557 4.701051 0.000000 6 H 1.103957 2.165128 3.428554 4.015048 2.401770 7 C 2.511248 1.404639 2.431933 3.821121 1.088414 8 C 3.787718 2.429107 1.403320 2.499339 3.884011 9 H 3.311855 3.060389 2.161250 1.110926 5.145276 10 C 4.290475 2.805063 2.429312 3.790025 3.406846 11 C 3.791175 2.427985 2.805294 4.305481 2.154718 12 H 4.663317 3.417690 2.163660 2.694135 4.973469 13 H 5.378814 3.893437 3.414768 4.655349 4.304619 14 H 4.665676 3.414340 3.894370 5.394496 2.480659 15 O 2.638062 2.945517 2.489653 1.434060 4.988927 16 O 2.661490 3.051906 3.354970 3.403877 4.250834 17 S 1.836320 2.700897 3.020025 2.740027 4.238144 18 H 1.105967 2.150692 2.926110 3.079611 3.355297 19 H 3.936738 3.418837 2.176664 1.110330 5.527440 6 7 8 9 10 6 H 0.000000 7 C 2.643639 0.000000 8 C 4.583861 2.795646 0.000000 9 H 4.409692 4.309464 3.041233 0.000000 10 C 4.824760 2.421468 1.395414 4.289460 0.000000 11 C 4.030906 1.395097 2.419866 4.801732 1.399639 12 H 5.544035 3.885140 1.089543 3.147873 2.153519 13 H 5.892941 3.407285 2.156774 5.113729 1.088376 14 H 4.715852 2.156255 3.406382 5.868567 2.160394 15 O 3.626376 4.327795 3.714848 2.016816 4.879561 16 O 2.965506 3.920650 4.382187 4.326444 5.026660 17 S 2.441320 3.891387 4.330524 3.389440 5.154213 18 H 1.768851 3.166841 4.224258 3.073458 4.814390 19 H 4.982970 4.576240 2.670325 1.811869 4.046443 11 12 13 14 15 11 C 0.000000 12 H 3.405286 0.000000 13 H 2.160636 2.478717 0.000000 14 H 1.089078 4.303178 2.488141 0.000000 15 O 5.125024 4.018570 5.823945 6.188481 0.000000 16 O 4.830891 4.991733 5.973367 5.679996 2.611363 17 S 4.974521 4.941284 6.186638 5.920508 1.671787 18 H 4.388054 5.018276 5.883876 5.258974 2.824344 19 H 4.824803 2.450266 4.735922 5.891863 2.014070 16 17 18 19 16 O 0.000000 17 S 1.458666 0.000000 18 H 3.579572 2.424219 0.000000 19 H 3.803364 3.431783 4.174212 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 -0.793295 -1.108880 -0.947122 2 6 0 0.511655 -0.570622 -0.484104 3 6 0 0.637274 0.802232 -0.197815 4 6 0 -0.501932 1.757897 -0.401006 5 1 0 1.516303 -2.486436 -0.511673 6 1 0 -0.836886 -2.211198 -0.905683 7 6 0 1.612997 -1.422990 -0.301013 8 6 0 1.861986 1.302255 0.270546 9 1 0 -0.504780 2.153496 -1.439105 10 6 0 2.954751 0.451322 0.440715 11 6 0 2.829027 -0.912942 0.154420 12 1 0 1.962577 2.361599 0.504590 13 1 0 3.902037 0.847008 0.802162 14 1 0 3.679851 -1.578418 0.293453 15 8 0 -1.817865 1.214056 -0.230466 16 8 0 -1.812018 -0.753974 1.485937 17 16 0 -2.118302 -0.395833 0.105490 18 1 0 -0.993888 -0.828863 -1.998082 19 1 0 -0.468102 2.605846 0.315005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766957 0.7856746 0.6574139 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 344.4173533010 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 0.000731 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772249636897E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 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 -0.000012124 0.000057344 -0.000310971 2 6 0.000059677 0.000052713 -0.000008991 3 6 0.000050750 -0.000150547 0.000101704 4 6 0.000099555 -0.000059600 -0.000288315 5 1 0.000019953 -0.000027866 -0.000050410 6 1 0.000010515 -0.000004182 -0.000103682 7 6 -0.000027419 0.000083025 0.000169940 8 6 -0.000023320 0.000087512 0.000164641 9 1 -0.000040236 0.000079768 0.000000462 10 6 -0.000006503 0.000004351 -0.000017794 11 6 0.000002559 -0.000041260 -0.000033051 12 1 0.000028047 -0.000022148 -0.000076749 13 1 0.000002709 0.000002608 -0.000003992 14 1 -0.000001920 0.000008174 0.000021197 15 8 -0.000088750 0.000007602 0.000296395 16 8 -0.000010166 0.000130651 0.000043075 17 16 -0.000024696 -0.000134103 0.000082852 18 1 -0.000006914 0.000012697 0.000061954 19 1 -0.000031717 -0.000086736 -0.000048264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310971 RMS 0.000093585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178469 RMS 0.000057139 Search for a local minimum. Step number 2 out of a maximum of 111 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 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1268D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24777 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37595 0.39523 0.40649 Eigenvalues --- 0.41478 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44722041D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08266 -1.08266 Iteration 1 RMS(Cart)= 0.01384324 RMS(Int)= 0.00010898 Iteration 2 RMS(Cart)= 0.00012945 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R2 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R3 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46898 R4 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 R5 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R6 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R7 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R10 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R11 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R12 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R13 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R14 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R15 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R16 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R17 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R18 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 A1 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A2 1.89069 0.00015 0.00315 0.00352 0.00662 1.89731 A3 1.94309 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A4 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A5 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A6 1.89181 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A7 2.08865 -0.00002 0.00108 0.00168 0.00268 2.09133 A8 2.10539 -0.00001 -0.00068 -0.00153 -0.00217 2.10323 A9 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A10 2.12425 0.00003 0.00076 0.00185 0.00253 2.12678 A11 2.08650 0.00002 -0.00018 -0.00009 -0.00026 2.08624 A12 2.07231 -0.00005 -0.00065 -0.00175 -0.00235 2.06996 A13 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A14 2.02524 0.00004 0.00190 0.00148 0.00328 2.02852 A15 1.95613 -0.00003 0.00053 -0.00083 -0.00028 1.95585 A16 1.81709 -0.00004 -0.00143 -0.00016 -0.00156 1.81554 A17 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A18 1.81408 0.00006 0.00007 0.00063 0.00074 1.81481 A19 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A20 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A21 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A22 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A23 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A24 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A25 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A26 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A27 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A28 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A29 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A30 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A31 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15864 A32 1.70022 -0.00002 0.00061 0.00036 0.00090 1.70112 A33 1.87091 0.00005 0.00190 0.00050 0.00240 1.87332 A34 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 D1 -2.90164 0.00007 0.00486 0.00918 0.01405 -2.88759 D2 0.21531 0.00005 0.01008 0.00925 0.01934 0.23465 D3 -0.77985 0.00010 0.00744 0.00901 0.01647 -0.76338 D4 2.33710 0.00008 0.01266 0.00908 0.02176 2.35886 D5 1.29868 0.00008 0.00652 0.01011 0.01663 1.31531 D6 -1.86756 0.00005 0.01174 0.01018 0.02191 -1.84564 D7 1.02988 -0.00007 -0.00519 -0.00489 -0.01011 1.01977 D8 -1.00857 0.00004 -0.00462 -0.00301 -0.00764 -1.01621 D9 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D10 1.14398 0.00006 -0.00250 -0.00316 -0.00566 1.13832 D11 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D12 -3.11918 0.00005 -0.00396 -0.00406 -0.00800 -3.12718 D13 -0.04446 -0.00003 -0.00161 -0.00111 -0.00271 -0.04717 D14 3.11459 -0.00004 0.00370 -0.00150 0.00221 3.11680 D15 3.12154 -0.00001 -0.00677 -0.00115 -0.00792 3.11362 D16 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D17 0.01375 0.00000 -0.00330 -0.00225 -0.00554 0.00820 D18 -3.12376 0.00004 -0.00672 0.00196 -0.00475 -3.12851 D19 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D20 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D21 -1.53340 -0.00008 -0.00606 -0.01347 -0.01952 -1.55292 D22 0.53342 -0.00014 -0.00735 -0.01342 -0.02079 0.51263 D23 2.61340 -0.00005 -0.00545 -0.01213 -0.01760 2.59580 D24 1.59088 -0.00007 -0.01132 -0.01307 -0.02438 1.56650 D25 -2.62549 -0.00013 -0.01261 -0.01302 -0.02565 -2.65114 D26 -0.54551 -0.00003 -0.01071 -0.01173 -0.02245 -0.56796 D27 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D28 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D29 -3.11378 0.00000 0.00837 -0.00041 0.00795 -3.10583 D30 0.02890 0.00004 0.00443 0.00408 0.00850 0.03740 D31 -0.04771 0.00015 0.00931 0.01794 0.02725 -0.02046 D32 2.08223 0.00008 0.00816 0.01743 0.02558 2.10781 D33 -2.20359 0.00012 0.00740 0.01759 0.02500 -2.17858 D34 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D35 -3.14040 -0.00001 0.00225 -0.00104 0.00122 -3.13919 D36 -3.12947 0.00004 -0.00074 0.00320 0.00246 -3.12701 D37 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D38 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D39 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D40 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D41 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D42 0.00023 -0.00001 -0.00090 -0.00055 -0.00145 -0.00122 D43 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D44 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13318 D45 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D46 -0.65535 0.00000 -0.00303 -0.00872 -0.01172 -0.66707 D47 1.30366 0.00001 -0.00098 -0.00860 -0.00957 1.29409 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058142 0.001800 NO RMS Displacement 0.013838 0.001200 NO Predicted change in Energy=-1.620900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901765 1.180036 -0.009396 2 6 0 -5.224195 1.528553 -0.589331 3 6 0 -5.416024 2.788087 -1.188595 4 6 0 -4.334059 3.827877 -1.210451 5 1 0 -6.131692 -0.376354 -0.112307 6 1 0 -3.799844 0.099736 0.193431 7 6 0 -6.279765 0.602086 -0.565529 8 6 0 -6.658812 3.099657 -1.761160 9 1 0 -4.384553 4.465995 -0.302720 10 6 0 -7.705970 2.178133 -1.724873 11 6 0 -7.515370 0.927966 -1.125260 12 1 0 -6.809179 4.067004 -2.239480 13 1 0 -8.667764 2.428830 -2.168325 14 1 0 -8.330450 0.206082 -1.101596 15 8 0 -2.986411 3.339652 -1.217259 16 8 0 -2.831990 1.043520 -2.444415 17 16 0 -2.588199 1.716985 -1.173892 18 1 0 -3.739873 1.694231 0.956475 19 1 0 -4.391198 4.470096 -2.113985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485466 0.000000 3 C 2.503861 1.407957 0.000000 4 C 2.939468 2.542641 1.500763 0.000000 5 H 2.721307 2.163278 3.418225 4.702442 0.000000 6 H 1.103891 2.164026 3.427720 4.019366 2.399511 7 C 2.509620 1.404683 2.431638 3.821966 1.088430 8 C 3.788790 2.428925 1.403363 2.497611 3.883198 9 H 3.334164 3.068503 2.159648 1.110729 5.151417 10 C 4.290807 2.805461 2.429710 3.788940 3.406482 11 C 3.790360 2.428458 2.805587 4.305518 2.154504 12 H 4.664859 3.417441 2.163531 2.691152 4.972653 13 H 5.379145 3.893827 3.415077 4.653585 4.304408 14 H 4.664197 3.414698 3.894637 5.394478 2.480416 15 O 2.638323 2.946533 2.491599 1.433376 4.992235 16 O 2.663151 3.065818 3.361225 3.395810 4.282850 17 S 1.835707 2.706602 3.023916 2.739567 4.250337 18 H 1.106125 2.149460 2.933825 3.098560 3.339224 19 H 3.936157 3.416304 2.176182 1.109992 5.524863 6 7 8 9 10 6 H 0.000000 7 C 2.641663 0.000000 8 C 4.581883 2.794830 0.000000 9 H 4.433087 4.311692 3.027570 0.000000 10 C 4.822597 2.421169 1.395372 4.276522 0.000000 11 C 4.028653 1.395069 2.419567 4.795439 1.399565 12 H 5.542055 3.884334 1.089569 3.128745 2.153344 13 H 5.890604 3.407123 2.156775 5.096707 1.088369 14 H 4.713258 2.156269 3.406197 5.861328 2.160425 15 O 3.626124 4.331882 3.720210 2.014902 4.886823 16 O 2.964069 3.951232 4.397626 4.325581 5.055766 17 S 2.439908 3.903942 4.338958 3.397481 5.167960 18 H 1.768685 3.155999 4.228590 3.111890 4.811830 19 H 4.977340 4.574484 2.672950 1.811281 4.048730 11 12 13 14 15 11 C 0.000000 12 H 3.404960 0.000000 13 H 2.160692 2.478511 0.000000 14 H 1.089051 4.302995 2.488433 0.000000 15 O 5.131878 4.023374 5.831972 6.196079 0.000000 16 O 4.866988 5.000149 6.004296 5.721673 2.608061 17 S 4.990183 4.947195 6.201348 5.938139 1.671377 18 H 4.378946 5.026412 5.881167 5.246298 2.828468 19 H 4.825424 2.454560 4.739065 5.892746 2.013815 16 17 18 19 16 O 0.000000 17 S 1.458499 0.000000 18 H 3.579628 2.421845 0.000000 19 H 3.779119 3.422601 4.190152 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 -0.788078 -1.122594 -0.928820 2 6 0 0.515303 -0.576528 -0.470978 3 6 0 0.639365 0.797801 -0.191385 4 6 0 -0.498527 1.754123 -0.398598 5 1 0 1.525164 -2.489446 -0.497382 6 1 0 -0.830719 -2.223954 -0.867489 7 6 0 1.620547 -1.424810 -0.292120 8 6 0 1.865248 1.302065 0.269437 9 1 0 -0.487173 2.159520 -1.432640 10 6 0 2.961768 0.455158 0.435139 11 6 0 2.838412 -0.910104 0.152962 12 1 0 1.963637 2.362040 0.501671 13 1 0 3.909949 0.854775 0.789831 14 1 0 3.692187 -1.572678 0.287480 15 8 0 -1.816973 1.210931 -0.252962 16 8 0 -1.838814 -0.731858 1.486889 17 16 0 -2.124711 -0.394134 0.097132 18 1 0 -0.982139 -0.862461 -1.986263 19 1 0 -0.473470 2.595093 0.325435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852237 0.7816914 0.6542918 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 344.2779125811 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003195 0.001194 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772481906388E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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 0.000190064 0.000197810 -0.000252278 2 6 0.000015088 0.000244148 -0.000055145 3 6 0.000109220 -0.000338874 0.000338542 4 6 0.000064415 -0.000062049 -0.000391651 5 1 -0.000009639 -0.000020506 0.000010221 6 1 0.000041434 -0.000141001 -0.000087059 7 6 -0.000044088 -0.000062269 0.000016750 8 6 -0.000060591 0.000117960 0.000029474 9 1 0.000011054 0.000234327 0.000174231 10 6 0.000019532 -0.000000304 -0.000065465 11 6 0.000034955 -0.000079214 -0.000081869 12 1 -0.000008508 0.000018392 -0.000010603 13 1 -0.000001247 0.000005027 0.000004161 14 1 -0.000006160 0.000006048 0.000021818 15 8 0.000059995 0.000058051 0.000518296 16 8 -0.000153024 -0.000113240 -0.000054587 17 16 -0.000103035 -0.000116979 0.000013357 18 1 -0.000031232 0.000032244 0.000137176 19 1 -0.000128235 0.000020431 -0.000265369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518296 RMS 0.000145799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307613 RMS 0.000085274 Search for a local minimum. Step number 3 out of a maximum of 111 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 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6969D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25806 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35603 0.38691 0.39694 0.40805 Eigenvalues --- 0.41478 0.44523 0.45348 0.45805 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47098900D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78718 -0.76192 -0.02526 Iteration 1 RMS(Cart)= 0.01693998 RMS(Int)= 0.00019083 Iteration 2 RMS(Cart)= 0.00022072 RMS(Int)= 0.00006090 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R2 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R3 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R4 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R5 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R6 2.65447 0.00009 0.00007 0.00049 0.00055 2.65501 R7 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R10 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R11 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R12 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R13 2.63630 -0.00001 -0.00004 -0.00005 -0.00007 2.63622 R14 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R15 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R16 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R17 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R18 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A2 1.89731 -0.00007 0.00528 0.00139 0.00658 1.90389 A3 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A4 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A5 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A6 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A7 2.09133 0.00002 0.00214 0.00128 0.00326 2.09459 A8 2.10323 -0.00005 -0.00172 -0.00112 -0.00272 2.10051 A9 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A10 2.12678 0.00016 0.00201 0.00213 0.00393 2.13071 A11 2.08624 0.00002 -0.00021 -0.00021 -0.00038 2.08587 A12 2.06996 -0.00017 -0.00187 -0.00190 -0.00362 2.06634 A13 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A14 2.02852 -0.00015 0.00263 0.00084 0.00318 2.03170 A15 1.95585 -0.00010 -0.00021 -0.00094 -0.00109 1.95476 A16 1.81554 0.00001 -0.00126 -0.00132 -0.00250 1.81303 A17 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A18 1.81481 0.00016 0.00058 0.00126 0.00195 1.81676 A19 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A20 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10060 A21 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A22 2.10290 -0.00002 0.00046 0.00027 0.00068 2.10359 A23 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A24 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A25 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A26 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A27 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A28 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A29 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A30 2.09380 0.00001 0.00016 0.00008 0.00023 2.09403 A31 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 A32 1.70112 0.00011 0.00072 -0.00005 0.00051 1.70162 A33 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A34 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 D1 -2.88759 0.00009 0.01117 0.00720 0.01840 -2.86919 D2 0.23465 0.00004 0.01546 0.00678 0.02225 0.25690 D3 -0.76338 -0.00003 0.01314 0.00642 0.01961 -0.74377 D4 2.35886 -0.00008 0.01742 0.00600 0.02347 2.38232 D5 1.31531 0.00005 0.01324 0.00759 0.02083 1.33614 D6 -1.84564 0.00000 0.01752 0.00717 0.02469 -1.82095 D7 1.01977 0.00004 -0.00808 -0.00138 -0.00951 1.01026 D8 -1.01621 0.00003 -0.00612 -0.00055 -0.00669 -1.02290 D9 -3.10888 -0.00003 -0.00646 -0.00192 -0.00842 -3.11730 D10 1.13832 -0.00004 -0.00451 -0.00110 -0.00560 1.13272 D11 -1.09120 0.00001 -0.00834 -0.00206 -0.01041 -1.10161 D12 -3.12718 0.00000 -0.00639 -0.00123 -0.00759 -3.13477 D13 -0.04717 0.00002 -0.00217 0.00049 -0.00166 -0.04883 D14 3.11680 -0.00004 0.00183 -0.00061 0.00122 3.11802 D15 3.11362 0.00008 -0.00639 0.00092 -0.00546 3.10816 D16 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D17 0.00820 0.00004 -0.00444 0.00159 -0.00284 0.00537 D18 -3.12851 0.00007 -0.00390 -0.00034 -0.00422 -3.13273 D19 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D20 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D21 -1.55292 -0.00006 -0.01551 -0.01344 -0.02893 -1.58185 D22 0.51263 -0.00009 -0.01654 -0.01457 -0.03115 0.48147 D23 2.59580 -0.00007 -0.01398 -0.01301 -0.02704 2.56876 D24 1.56650 0.00000 -0.01945 -0.01232 -0.03174 1.53476 D25 -2.65114 -0.00002 -0.02048 -0.01346 -0.03396 -2.68510 D26 -0.56796 -0.00001 -0.01792 -0.01189 -0.02985 -0.59782 D27 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D28 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12349 D29 -3.10583 -0.00010 0.00646 -0.00015 0.00629 -3.09954 D30 0.03740 -0.00005 0.00679 -0.00175 0.00502 0.04242 D31 -0.02046 0.00009 0.02167 0.02061 0.04228 0.02182 D32 2.10781 0.00011 0.02032 0.02017 0.04045 2.14826 D33 -2.17858 0.00019 0.01985 0.02033 0.04019 -2.13840 D34 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D35 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D36 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D37 0.00728 0.00002 0.00155 0.00008 0.00164 0.00892 D38 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D39 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D40 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D41 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D42 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D43 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13752 D44 3.13318 0.00001 -0.00113 0.00069 -0.00045 3.13273 D45 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D46 -0.66707 -0.00007 -0.00930 -0.01266 -0.02190 -0.68897 D47 1.29409 -0.00022 -0.00756 -0.01301 -0.02058 1.27351 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056131 0.001800 NO RMS Displacement 0.016926 0.001200 NO Predicted change in Energy=-1.451269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901984 1.169911 -0.015792 2 6 0 -5.223424 1.524860 -0.594333 3 6 0 -5.414408 2.784479 -1.193450 4 6 0 -4.334806 3.827136 -1.218923 5 1 0 -6.135665 -0.376186 -0.110321 6 1 0 -3.799535 0.086046 0.168339 7 6 0 -6.282503 0.602147 -0.564306 8 6 0 -6.658763 3.098124 -1.762109 9 1 0 -4.404713 4.484238 -0.325972 10 6 0 -7.709333 2.180894 -1.718505 11 6 0 -7.520328 0.931460 -1.116982 12 1 0 -6.808003 4.064777 -2.242324 13 1 0 -8.672576 2.434661 -2.157010 14 1 0 -8.338348 0.213253 -1.085683 15 8 0 -2.985149 3.347732 -1.187990 16 8 0 -2.802286 1.070766 -2.440015 17 16 0 -2.578306 1.727243 -1.157067 18 1 0 -3.747447 1.666974 0.960626 19 1 0 -4.379534 4.449659 -2.136851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485564 0.000000 3 C 2.506219 1.407855 0.000000 4 C 2.948848 2.545629 1.501107 0.000000 5 H 2.718213 2.163430 3.418067 4.705317 0.000000 6 H 1.104158 2.163172 3.426926 4.025763 2.397668 7 C 2.508006 1.404973 2.431457 3.823951 1.088485 8 C 3.790443 2.428798 1.403626 2.495453 3.882379 9 H 3.366558 3.082243 2.158978 1.110869 5.163954 10 C 4.291529 2.806045 2.430366 3.787760 3.406075 11 C 3.789708 2.429208 2.806140 4.306145 2.154204 12 H 4.667187 3.417300 2.163656 2.687104 4.971883 13 H 5.379865 3.894399 3.415623 4.651370 4.304151 14 H 4.662745 3.415332 3.895157 5.395022 2.480037 15 O 2.637715 2.947060 2.493709 1.432606 4.995467 16 O 2.663836 3.078092 3.363617 3.381901 4.316545 17 S 1.834462 2.711877 3.026970 2.738370 4.263202 18 H 1.106501 2.148628 2.944082 3.124376 3.320394 19 H 3.934932 3.412618 2.175729 1.110013 5.520833 6 7 8 9 10 6 H 0.000000 7 C 2.639746 0.000000 8 C 4.579785 2.793959 0.000000 9 H 4.467066 4.318974 3.010738 0.000000 10 C 4.820279 2.420839 1.395317 4.262048 0.000000 11 C 4.026297 1.395030 2.419280 4.791136 1.399514 12 H 5.540079 3.883516 1.089631 3.102283 2.153089 13 H 5.888104 3.406943 2.156750 5.076231 1.088357 14 H 4.710581 2.156287 3.406030 5.855934 2.160495 15 O 3.625114 4.335869 3.726575 2.012432 4.894984 16 O 2.961029 3.981180 4.409325 4.323047 5.082526 17 S 2.437546 3.916411 4.346897 3.409913 5.181549 18 H 1.769114 3.144167 4.235238 3.166120 4.810239 19 H 4.969046 4.571383 2.676184 1.811384 4.050909 11 12 13 14 15 11 C 0.000000 12 H 3.404626 0.000000 13 H 2.160775 2.478142 0.000000 14 H 1.089017 4.302791 2.488796 0.000000 15 O 5.139189 4.029887 5.841192 6.204206 0.000000 16 O 4.902014 5.004892 6.033291 5.763465 2.604915 17 S 5.005842 4.952997 6.216144 5.956118 1.671067 18 H 4.369447 5.037395 5.879277 5.232309 2.832419 19 H 4.825188 2.461040 4.742450 5.892733 2.014669 16 17 18 19 16 O 0.000000 17 S 1.458452 0.000000 18 H 3.579546 2.419741 0.000000 19 H 3.741194 3.408218 4.211560 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 -0.783066 -1.139242 -0.907287 2 6 0 0.518792 -0.583089 -0.456996 3 6 0 0.640509 0.792921 -0.185268 4 6 0 -0.496713 1.750353 -0.393530 5 1 0 1.535669 -2.492477 -0.481960 6 1 0 -0.824382 -2.239235 -0.820839 7 6 0 1.628655 -1.426587 -0.281886 8 6 0 1.867717 1.302494 0.266906 9 1 0 -0.468832 2.173106 -1.420435 10 6 0 2.968706 0.460541 0.427675 11 6 0 2.848371 -0.906086 0.151104 12 1 0 1.963897 2.363589 0.495212 13 1 0 3.918041 0.865216 0.773395 14 1 0 3.705892 -1.564907 0.279833 15 8 0 -1.816939 1.205455 -0.281954 16 8 0 -1.863353 -0.704688 1.488577 17 16 0 -2.130761 -0.393400 0.089050 18 1 0 -0.970535 -0.903949 -1.972105 19 1 0 -0.483072 2.579084 0.344811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944617 0.7778800 0.6512720 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 344.1470377048 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003844 0.001094 0.000054 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772712667970E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 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 0.000200285 0.000213057 -0.000075646 2 6 -0.000020790 0.000324992 -0.000177894 3 6 0.000192082 -0.000410924 0.000451945 4 6 -0.000100889 -0.000078290 -0.000460259 5 1 0.000002368 -0.000005121 0.000002502 6 1 0.000017168 -0.000144932 -0.000040582 7 6 -0.000050388 -0.000030645 0.000017972 8 6 -0.000102218 0.000143293 0.000083053 9 1 0.000041850 0.000283671 0.000194329 10 6 0.000086279 0.000040136 -0.000100728 11 6 0.000112413 -0.000103541 -0.000060287 12 1 -0.000007190 0.000016603 0.000017518 13 1 0.000003842 -0.000008647 -0.000019954 14 1 0.000005936 -0.000012908 -0.000024186 15 8 0.000167163 0.000135599 0.000737295 16 8 -0.000238496 -0.000332543 -0.000194271 17 16 -0.000046328 -0.000051172 -0.000111824 18 1 -0.000069369 0.000004500 0.000093409 19 1 -0.000193720 0.000016873 -0.000332391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737295 RMS 0.000190756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370690 RMS 0.000127106 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6850D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16920 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35598 0.39244 0.40256 0.41467 Eigenvalues --- 0.41955 0.44726 0.45346 0.45806 0.46630 Eigenvalues --- 0.93413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15348256D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92872 -0.25609 -0.95090 0.27827 Iteration 1 RMS(Cart)= 0.03152703 RMS(Int)= 0.00071921 Iteration 2 RMS(Cart)= 0.00082057 RMS(Int)= 0.00025867 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R2 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R3 3.46663 -0.00025 -0.00311 -0.00110 -0.00403 3.46260 R4 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 R5 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R6 2.65501 0.00002 0.00053 0.00031 0.00080 2.65582 R7 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R10 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R11 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R12 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R13 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R14 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R15 2.05910 0.00001 0.00015 0.00002 0.00017 2.05927 R16 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R17 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R18 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 1.96278 0.00004 -0.00239 -0.00068 -0.00292 1.95986 A2 1.90389 -0.00021 0.00975 0.00154 0.01098 1.91488 A3 1.93966 0.00002 -0.00243 -0.00087 -0.00329 1.93638 A4 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A5 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A6 1.88782 0.00021 -0.00263 0.00046 -0.00216 1.88565 A7 2.09459 0.00007 0.00456 0.00176 0.00574 2.10033 A8 2.10051 -0.00012 -0.00381 -0.00160 -0.00491 2.09560 A9 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08721 A10 2.13071 0.00024 0.00516 0.00293 0.00725 2.13797 A11 2.08587 0.00002 -0.00048 -0.00025 -0.00056 2.08531 A12 2.06634 -0.00026 -0.00477 -0.00265 -0.00677 2.05957 A13 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A14 2.03170 -0.00023 0.00468 0.00123 0.00466 2.03636 A15 1.95476 -0.00017 -0.00133 -0.00147 -0.00256 1.95220 A16 1.81303 0.00003 -0.00301 -0.00225 -0.00494 1.80810 A17 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A18 1.81676 0.00021 0.00229 0.00208 0.00483 1.82159 A19 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A20 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A21 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A22 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A23 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A24 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A25 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A26 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A27 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A28 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A29 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A30 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A31 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15560 A32 1.70162 0.00014 0.00092 -0.00079 -0.00054 1.70108 A33 1.87518 -0.00033 0.00285 0.00010 0.00300 1.87817 A34 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 D1 -2.86919 0.00005 0.02529 0.00804 0.03341 -2.83579 D2 0.25690 -0.00001 0.03108 0.00877 0.03990 0.29680 D3 -0.74377 -0.00013 0.02738 0.00816 0.03572 -0.70804 D4 2.38232 -0.00019 0.03317 0.00888 0.04222 2.42454 D5 1.33614 0.00002 0.02886 0.00917 0.03802 1.37416 D6 -1.82095 -0.00004 0.03465 0.00989 0.04452 -1.77644 D7 1.01026 0.00012 -0.01430 -0.00119 -0.01571 0.99455 D8 -1.02290 0.00000 -0.01017 -0.00057 -0.01080 -1.03370 D9 -3.11730 0.00000 -0.01249 -0.00128 -0.01390 -3.13121 D10 1.13272 -0.00011 -0.00837 -0.00067 -0.00899 1.12373 D11 -1.10161 0.00008 -0.01554 -0.00131 -0.01692 -1.11853 D12 -3.13477 -0.00003 -0.01142 -0.00070 -0.01201 3.13641 D13 -0.04883 0.00006 -0.00295 0.00196 -0.00092 -0.04975 D14 3.11802 -0.00002 0.00167 0.00076 0.00244 3.12046 D15 3.10816 0.00012 -0.00866 0.00125 -0.00735 3.10081 D16 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D17 0.00537 0.00003 -0.00551 0.00022 -0.00524 0.00012 D18 -3.13273 0.00011 -0.00539 -0.00060 -0.00594 -3.13867 D19 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D20 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00601 D21 -1.58185 -0.00005 -0.03844 -0.02017 -0.05855 -1.64040 D22 0.48147 -0.00004 -0.04103 -0.02212 -0.06331 0.41816 D23 2.56876 -0.00007 -0.03555 -0.01958 -0.05537 2.51339 D24 1.53476 0.00004 -0.04297 -0.01895 -0.06178 1.47298 D25 -2.68510 0.00004 -0.04555 -0.02090 -0.06654 -2.75165 D26 -0.59782 0.00002 -0.04007 -0.01837 -0.05861 -0.65642 D27 0.01773 -0.00009 0.00470 -0.00025 0.00447 0.02221 D28 -3.12349 0.00000 0.00490 -0.00099 0.00394 -3.11955 D29 -3.09954 -0.00018 0.00904 -0.00148 0.00749 -3.09205 D30 0.04242 -0.00009 0.00924 -0.00222 0.00696 0.04938 D31 0.02182 0.00006 0.05521 0.03093 0.08611 0.10793 D32 2.14826 0.00014 0.05268 0.03028 0.08277 2.23103 D33 -2.13840 0.00026 0.05224 0.03045 0.08269 -2.05570 D34 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D35 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D36 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D37 0.00892 0.00001 0.00317 -0.00090 0.00227 0.01119 D38 -0.01244 0.00007 -0.00173 0.00027 -0.00148 -0.01393 D39 3.13553 0.00007 -0.00235 0.00008 -0.00228 3.13325 D40 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D41 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D42 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D43 -3.13752 0.00000 -0.00241 -0.00012 -0.00251 -3.14003 D44 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D45 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00402 D46 -0.68897 -0.00012 -0.02744 -0.01926 -0.04645 -0.73542 D47 1.27351 -0.00037 -0.02530 -0.01963 -0.04495 1.22856 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108324 0.001800 NO RMS Displacement 0.031455 0.001200 NO Predicted change in Energy=-2.515510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.902237 1.151706 -0.027260 2 6 0 -5.222120 1.518468 -0.602531 3 6 0 -5.411653 2.778282 -1.200626 4 6 0 -4.335673 3.825037 -1.235001 5 1 0 -6.142116 -0.376057 -0.107208 6 1 0 -3.798517 0.062095 0.122372 7 6 0 -6.287179 0.602434 -0.561592 8 6 0 -6.658999 3.096332 -1.761342 9 1 0 -4.440951 4.519599 -0.374129 10 6 0 -7.714956 2.186230 -1.706377 11 6 0 -7.528451 0.937578 -1.102499 12 1 0 -6.806319 4.062050 -2.244222 13 1 0 -8.680343 2.445119 -2.137050 14 1 0 -8.350869 0.225104 -1.059781 15 8 0 -2.985405 3.362156 -1.130667 16 8 0 -2.752829 1.122673 -2.431426 17 16 0 -2.562178 1.745934 -1.126604 18 1 0 -3.761103 1.616624 0.967516 19 1 0 -4.355213 4.406809 -2.180239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485780 0.000000 3 C 2.510154 1.407399 0.000000 4 C 2.965334 2.550700 1.501537 0.000000 5 H 2.712473 2.163553 3.417454 4.710026 0.000000 6 H 1.104717 2.161747 3.424938 4.036178 2.395233 7 C 2.505027 1.405399 2.430890 3.827144 1.088555 8 C 3.793197 2.428399 1.404076 2.491162 3.880826 9 H 3.428299 3.109531 2.158135 1.111126 5.189668 10 C 4.292610 2.806887 2.431360 3.785160 3.405361 11 C 3.788327 2.430343 2.806894 4.306833 2.153640 12 H 4.671051 3.416818 2.163850 2.679327 4.970391 13 H 5.380932 3.895220 3.416463 4.646937 4.303706 14 H 4.659938 3.416276 3.895837 5.395556 2.479391 15 O 2.635181 2.946355 2.496494 1.431212 4.998653 16 O 2.664958 3.098210 3.365302 3.352551 4.374408 17 S 1.832327 2.720603 3.031622 2.734905 4.284620 18 H 1.107089 2.146917 2.962196 3.171483 3.285580 19 H 3.928893 3.403411 2.174352 1.110096 5.510561 6 7 8 9 10 6 H 0.000000 7 C 2.636894 0.000000 8 C 4.575732 2.792343 0.000000 9 H 4.530847 4.334499 2.978218 0.000000 10 C 4.816095 2.420225 1.395118 4.235399 0.000000 11 C 4.022336 1.394869 2.418727 4.784773 1.399494 12 H 5.535998 3.881970 1.089719 3.049847 2.152579 13 H 5.883538 3.406580 2.156634 5.038234 1.088336 14 H 4.706163 2.156244 3.405667 5.848099 2.160669 15 O 3.622383 4.340694 3.736804 2.007645 4.907433 16 O 2.956378 4.032190 4.427471 4.315244 5.126359 17 S 2.433883 3.937317 4.360093 3.433544 5.203952 18 H 1.769810 3.122149 4.246646 3.269475 4.806986 19 H 4.948582 4.563527 2.683329 1.811658 4.055045 11 12 13 14 15 11 C 0.000000 12 H 3.404017 0.000000 13 H 2.160979 2.477482 0.000000 14 H 1.088952 4.302405 2.489484 0.000000 15 O 5.149625 4.040946 5.855432 6.215652 0.000000 16 O 4.960531 5.010565 6.080373 5.833103 2.600260 17 S 5.031688 4.962479 6.240337 5.985510 1.670722 18 H 4.351894 5.056551 5.875684 5.206939 2.837421 19 H 4.823539 2.476061 4.749405 5.891295 2.017244 16 17 18 19 16 O 0.000000 17 S 1.458549 0.000000 18 H 3.579582 2.416501 0.000000 19 H 3.662824 3.377185 4.248112 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 -0.774725 -1.168592 -0.867728 2 6 0 0.524536 -0.594335 -0.432191 3 6 0 0.641873 0.784337 -0.174767 4 6 0 -0.494964 1.743212 -0.381580 5 1 0 1.553629 -2.497341 -0.454561 6 1 0 -0.813617 -2.264731 -0.735955 7 6 0 1.642552 -1.429220 -0.264399 8 6 0 1.871567 1.303761 0.260527 9 1 0 -0.437574 2.202619 -1.391655 10 6 0 2.980045 0.470548 0.413454 11 6 0 2.865019 -0.898632 0.147560 12 1 0 1.963707 2.366870 0.481428 13 1 0 3.930980 0.884025 0.743959 14 1 0 3.728563 -1.551074 0.267671 15 8 0 -1.815566 1.193342 -0.336602 16 8 0 -1.903947 -0.654431 1.490766 17 16 0 -2.140659 -0.392774 0.075539 18 1 0 -0.950366 -0.978768 -1.944186 19 1 0 -0.504097 2.545012 0.386110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112161 0.7717316 0.6464372 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 343.9594694433 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001808 -0.000006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773081801801E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 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 0.000207000 0.000071907 0.000189572 2 6 0.000008640 0.000396794 -0.000248843 3 6 0.000218304 -0.000413525 0.000646303 4 6 -0.000302471 0.000030068 -0.000636142 5 1 0.000004813 0.000013960 0.000028073 6 1 -0.000014850 -0.000105167 0.000013200 7 6 -0.000089629 -0.000106672 -0.000054316 8 6 -0.000199511 0.000164940 0.000038446 9 1 0.000091550 0.000376139 0.000215329 10 6 0.000144457 0.000069129 -0.000149529 11 6 0.000187669 -0.000136342 -0.000058450 12 1 -0.000017437 0.000036763 0.000086963 13 1 -0.000001117 -0.000025111 -0.000031377 14 1 0.000007167 -0.000029358 -0.000069162 15 8 0.000351698 0.000333388 0.001081608 16 8 -0.000341883 -0.000616889 -0.000389205 17 16 0.000081442 -0.000041122 -0.000262244 18 1 -0.000083641 -0.000021284 0.000035521 19 1 -0.000252199 0.000002381 -0.000435745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081608 RMS 0.000273093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656479 RMS 0.000198669 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1974D-01 7.2574D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21598 0.21999 0.22249 0.22766 0.23694 Eigenvalues --- 0.24582 0.26295 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34861 0.34913 0.34988 Eigenvalues --- 0.35000 0.35180 0.39260 0.40628 0.41460 Eigenvalues --- 0.43597 0.44806 0.45440 0.45815 0.47086 Eigenvalues --- 0.94774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41361070D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80571 9.21488 -2.67928 -2.77188 1.04199 Iteration 1 RMS(Cart)= 0.05437283 RMS(Int)= 0.00241941 Iteration 2 RMS(Cart)= 0.00270484 RMS(Int)= 0.00101088 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00101088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R2 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R3 3.46260 -0.00015 0.00648 -0.00196 0.00523 3.46782 R4 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R5 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65980 R6 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R7 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R10 2.70460 0.00047 0.00478 -0.00171 0.00256 2.70716 R11 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R12 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R13 2.63592 -0.00014 0.00106 -0.00034 0.00097 2.63689 R14 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R15 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R16 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R17 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R18 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 A1 1.95986 0.00008 0.00461 -0.00061 0.00452 1.96438 A2 1.91488 -0.00040 -0.01536 0.00036 -0.01606 1.89881 A3 1.93638 0.00007 0.00650 -0.00110 0.00542 1.94180 A4 1.90972 -0.00001 0.00285 -0.00100 0.00254 1.91225 A5 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A6 1.88565 0.00034 0.00102 0.00220 0.00317 1.88882 A7 2.10033 0.00017 -0.00961 0.00019 -0.01162 2.08871 A8 2.09560 -0.00022 0.00851 -0.00027 0.01017 2.10577 A9 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A10 2.13797 0.00035 -0.01388 0.00207 -0.01501 2.12295 A11 2.08531 0.00000 0.00075 0.00024 0.00165 2.08696 A12 2.05957 -0.00034 0.01316 -0.00239 0.01328 2.07285 A13 1.92851 0.00028 0.00032 0.00034 0.00174 1.93025 A14 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A15 1.95220 -0.00024 0.00651 -0.00151 0.00601 1.95821 A16 1.80810 0.00004 0.01137 -0.00173 0.01081 1.81891 A17 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A18 1.82159 0.00029 -0.01343 0.00259 -0.00896 1.81263 A19 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A20 2.10190 -0.00002 -0.00205 0.00010 -0.00243 2.09947 A21 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A22 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A23 2.09186 0.00000 0.00062 0.00023 0.00117 2.09303 A24 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A25 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A26 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A27 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A28 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A29 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A30 2.09444 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A31 2.15560 -0.00026 0.01208 -0.00191 0.00486 2.16046 A32 1.70108 0.00024 0.00581 -0.00202 0.00122 1.70230 A33 1.87817 -0.00053 -0.00389 0.00017 -0.00351 1.87466 A34 1.95853 0.00028 0.00569 -0.00043 0.00563 1.96415 D1 -2.83579 0.00000 -0.05980 0.00727 -0.05218 -2.88797 D2 0.29680 -0.00008 -0.06989 0.00958 -0.06011 0.23669 D3 -0.70804 -0.00024 -0.06387 0.00583 -0.05722 -0.76526 D4 2.42454 -0.00032 -0.07396 0.00815 -0.06514 2.35940 D5 1.37416 -0.00003 -0.06837 0.00811 -0.06020 1.31396 D6 -1.77644 -0.00011 -0.07846 0.01042 -0.06813 -1.84457 D7 0.99455 0.00021 0.02108 0.00199 0.02219 1.01673 D8 -1.03370 -0.00004 0.01361 0.00324 0.01660 -1.01711 D9 -3.13121 0.00004 0.01860 0.00080 0.01894 -3.11227 D10 1.12373 -0.00021 0.01113 0.00205 0.01335 1.13708 D11 -1.11853 0.00016 0.02168 0.00176 0.02321 -1.09532 D12 3.13641 -0.00009 0.01421 0.00301 0.01762 -3.12916 D13 -0.04975 0.00012 -0.00604 -0.00141 -0.00713 -0.05687 D14 3.12046 -0.00001 -0.00608 0.00186 -0.00425 3.11621 D15 3.10081 0.00020 0.00403 -0.00371 0.00067 3.10148 D16 -0.01217 0.00007 0.00399 -0.00044 0.00356 -0.00861 D17 0.00012 0.00005 0.00628 -0.00105 0.00544 0.00557 D18 -3.13867 0.00015 0.00818 -0.00166 0.00673 -3.13193 D19 3.13278 -0.00003 -0.00371 0.00125 -0.00255 3.13023 D20 -0.00601 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D21 -1.64040 -0.00005 0.12586 -0.01147 0.11459 -1.52581 D22 0.41816 -0.00003 0.13801 -0.01359 0.12357 0.54173 D23 2.51339 -0.00010 0.12169 -0.01145 0.10926 2.62264 D24 1.47298 0.00009 0.12566 -0.01466 0.11156 1.58453 D25 -2.75165 0.00011 0.13781 -0.01678 0.12053 -2.63111 D26 -0.65642 0.00004 0.12148 -0.01464 0.10622 -0.55020 D27 0.02221 -0.00016 -0.00310 -0.00041 -0.00340 0.01881 D28 -3.11955 -0.00003 -0.00139 -0.00076 -0.00204 -3.12160 D29 -3.09205 -0.00030 -0.00255 0.00265 -0.00014 -3.09220 D30 0.04938 -0.00017 -0.00084 0.00229 0.00121 0.05059 D31 0.10793 0.00002 -0.18921 0.02364 -0.16549 -0.05755 D32 2.23103 0.00020 -0.18299 0.02269 -0.16098 2.07005 D33 -2.05570 0.00033 -0.18408 0.02368 -0.16032 -2.21602 D34 0.01442 -0.00013 -0.00140 0.00002 -0.00128 0.01314 D35 -3.13320 -0.00011 -0.00102 -0.00060 -0.00158 -3.13479 D36 -3.12437 -0.00003 0.00050 -0.00059 0.00001 -3.12436 D37 0.01119 0.00000 0.00089 -0.00121 -0.00029 0.01089 D38 -0.01393 0.00010 -0.00010 0.00108 0.00088 -0.01305 D39 3.13325 0.00011 0.00065 0.00086 0.00149 3.13473 D40 3.12783 -0.00002 -0.00180 0.00143 -0.00047 3.12736 D41 -0.00818 -0.00001 -0.00104 0.00121 0.00014 -0.00805 D42 -0.00447 0.00004 0.00235 -0.00087 0.00148 -0.00299 D43 -3.14003 0.00002 0.00196 -0.00025 0.00178 -3.13825 D44 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13241 D45 -0.00402 0.00001 0.00121 -0.00003 0.00117 -0.00285 D46 -0.73542 -0.00019 0.10934 -0.01731 0.09290 -0.64252 D47 1.22856 -0.00057 0.10966 -0.01825 0.09131 1.31987 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194833 0.001800 NO RMS Displacement 0.054574 0.001200 NO Predicted change in Energy=-1.653218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901463 1.184703 -0.011487 2 6 0 -5.224474 1.528210 -0.592304 3 6 0 -5.415754 2.785901 -1.194540 4 6 0 -4.335019 3.826164 -1.204255 5 1 0 -6.133283 -0.374666 -0.109204 6 1 0 -3.797144 0.105170 0.195086 7 6 0 -6.280644 0.602911 -0.564611 8 6 0 -6.657023 3.096582 -1.769677 9 1 0 -4.380246 4.445238 -0.283009 10 6 0 -7.706083 2.177040 -1.728037 11 6 0 -7.517152 0.929336 -1.122812 12 1 0 -6.805491 4.061374 -2.253875 13 1 0 -8.668023 2.428123 -2.170918 14 1 0 -8.334142 0.209876 -1.092541 15 8 0 -2.988820 3.337163 -1.233768 16 8 0 -2.827560 1.037424 -2.444374 17 16 0 -2.587866 1.717058 -1.177090 18 1 0 -3.739655 1.703347 0.952476 19 1 0 -4.397270 4.487221 -2.093726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485161 0.000000 3 C 2.501306 1.407503 0.000000 4 C 2.930526 2.538939 1.500077 0.000000 5 H 2.724372 2.163390 3.417892 4.698922 0.000000 6 H 1.104059 2.163862 3.425972 4.011641 2.404243 7 C 2.510962 1.404436 2.431109 3.818896 1.088470 8 C 3.786770 2.428620 1.402873 2.498739 3.883431 9 H 3.306667 3.052448 2.157908 1.110853 5.131747 10 C 4.290269 2.805219 2.429185 3.789200 3.406688 11 C 3.791235 2.428263 2.804970 4.303977 2.154742 12 H 4.662287 3.417214 2.163421 2.694486 4.972920 13 H 5.378600 3.893571 3.414465 4.654448 4.304788 14 H 4.665577 3.414421 3.894008 5.392866 2.480408 15 O 2.638177 2.946514 2.489064 1.432566 4.992992 16 O 2.663438 3.068589 3.364225 3.404027 4.286587 17 S 1.835094 2.707275 3.023191 2.738906 4.252725 18 H 1.106526 2.149816 2.931026 3.084202 3.342867 19 H 3.935502 3.419691 2.177231 1.109969 5.530825 6 7 8 9 10 6 H 0.000000 7 C 2.644364 0.000000 8 C 4.581239 2.795038 0.000000 9 H 4.405085 4.295846 3.035255 0.000000 10 C 4.823988 2.421429 1.395643 4.277152 0.000000 11 C 4.031695 1.395383 2.419755 4.786128 1.399556 12 H 5.540678 3.884591 1.089640 3.148568 2.153669 13 H 5.892330 3.407521 2.156839 5.100783 1.088354 14 H 4.717341 2.156395 3.406510 5.850379 2.160566 15 O 3.625023 4.331283 3.714942 2.016889 4.882905 16 O 2.962421 3.955516 4.400016 4.323833 5.060816 17 S 2.437909 3.905517 4.337313 3.384520 5.168295 18 H 1.769496 3.157395 4.226376 3.074857 4.810623 19 H 4.980079 4.579646 2.673082 1.811284 4.052026 11 12 13 14 15 11 C 0.000000 12 H 3.405207 0.000000 13 H 2.160879 2.478592 0.000000 14 H 1.089041 4.303430 2.488974 0.000000 15 O 5.129887 4.016476 5.827346 6.194541 0.000000 16 O 4.873447 5.000450 6.009978 5.730161 2.603915 17 S 4.992125 4.944051 6.201743 5.941248 1.669945 18 H 4.378973 5.023975 5.879601 5.246129 2.830684 19 H 4.830620 2.450820 4.741854 5.898900 2.011441 16 17 18 19 16 O 0.000000 17 S 1.457863 0.000000 18 H 3.579660 2.421127 0.000000 19 H 3.806317 3.433361 4.178727 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 -0.788025 -1.118275 -0.930079 2 6 0 0.515951 -0.576680 -0.469616 3 6 0 0.639704 0.796819 -0.188098 4 6 0 -0.496571 1.750846 -0.409324 5 1 0 1.526482 -2.489321 -0.499390 6 1 0 -0.833477 -2.219833 -0.871347 7 6 0 1.621317 -1.424836 -0.292880 8 6 0 1.863849 1.300926 0.276013 9 1 0 -0.488420 2.133121 -1.452297 10 6 0 2.961755 0.454642 0.437948 11 6 0 2.839788 -0.909765 0.151107 12 1 0 1.960585 2.359960 0.513510 13 1 0 3.909848 0.854633 0.792408 14 1 0 3.695009 -1.571555 0.280109 15 8 0 -1.813737 1.212936 -0.242076 16 8 0 -1.844382 -0.735733 1.484807 17 16 0 -2.125161 -0.392499 0.096023 18 1 0 -0.981208 -0.854485 -1.987195 19 1 0 -0.467914 2.607782 0.295566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871271 0.7813226 0.6543135 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 344.3125417412 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011090 -0.002666 0.000097 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772021580187E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 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 0.000285400 -0.000276757 0.000180231 2 6 0.000010206 -0.000124038 0.000176005 3 6 -0.000226632 0.000102077 0.000509062 4 6 -0.000168152 0.000375680 -0.000642243 5 1 -0.000004162 0.000029030 0.000021943 6 1 -0.000055449 -0.000117826 0.000021918 7 6 -0.000174655 -0.000197879 -0.000045875 8 6 -0.000387585 0.000122841 -0.000160776 9 1 0.000085555 0.000263404 0.000139006 10 6 0.000121580 0.000001776 -0.000083122 11 6 0.000194104 -0.000042570 -0.000044490 12 1 -0.000017059 0.000012435 0.000069552 13 1 0.000008916 -0.000036145 -0.000022439 14 1 0.000014435 -0.000006793 -0.000050240 15 8 0.000682218 0.000672813 0.000610247 16 8 -0.000239896 -0.000539467 -0.000420685 17 16 0.000180535 -0.000180936 0.000019993 18 1 -0.000125635 -0.000099538 -0.000002157 19 1 -0.000183726 0.000041891 -0.000275931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682218 RMS 0.000251653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908345 RMS 0.000208281 Search for a local minimum. Step number 6 out of a maximum of 111 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 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07608 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32884 Eigenvalues --- 0.33131 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34998 0.35005 0.37449 0.39720 0.41453 Eigenvalues --- 0.43782 0.45082 0.45795 0.46229 0.57845 Eigenvalues --- 0.92266 Eigenvalue 1 is 6.06D-05 Eigenvector: D31 D32 D33 D22 D25 1 0.37903 0.37391 0.37107 -0.27481 -0.26481 D21 D24 D23 D26 D46 1 -0.25737 -0.24737 -0.24429 -0.23429 -0.22870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94635643D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32830 0.00000 0.00000 0.00000 0.67170 Iteration 1 RMS(Cart)= 0.11435880 RMS(Int)= 0.24415268 Iteration 2 RMS(Cart)= 0.09667262 RMS(Int)= 0.17435591 Iteration 3 RMS(Cart)= 0.06955386 RMS(Int)= 0.11022541 Iteration 4 RMS(Cart)= 0.06654618 RMS(Int)= 0.05569636 Iteration 5 RMS(Cart)= 0.03829319 RMS(Int)= 0.03367295 Iteration 6 RMS(Cart)= 0.00721273 RMS(Int)= 0.03323947 Iteration 7 RMS(Cart)= 0.00024378 RMS(Int)= 0.03323907 Iteration 8 RMS(Cart)= 0.00001062 RMS(Int)= 0.03323906 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03323906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80655 0.00011 0.00055 0.00527 0.03844 2.84499 R2 2.08637 0.00011 -0.00013 0.00574 0.00561 2.09198 R3 3.46782 0.00014 0.00156 -0.03627 -0.00854 3.45928 R4 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R5 2.65980 0.00056 0.00063 -0.00393 -0.01118 2.64862 R6 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R7 2.83473 0.00059 0.00091 0.01978 -0.00659 2.82815 R8 2.65105 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.09921 0.00026 0.00009 0.00284 0.00293 2.10214 R10 2.70716 0.00073 0.00190 -0.00973 -0.03732 2.66984 R11 2.09754 0.00026 0.00046 0.00229 0.00275 2.10029 R12 2.05691 -0.00002 -0.00007 0.00095 0.00088 2.05779 R13 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R14 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R15 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R16 2.64478 0.00003 0.00010 -0.00046 0.01246 2.65724 R17 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R18 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R19 3.15574 0.00091 0.00234 0.01816 0.00767 3.16341 R20 2.75496 0.00066 0.00102 0.01325 0.01427 2.76924 A1 1.96438 0.00007 0.00092 -0.02678 -0.01182 1.95255 A2 1.89881 -0.00032 -0.00545 0.08484 0.05933 1.95814 A3 1.94180 -0.00001 0.00087 -0.03064 -0.03400 1.90780 A4 1.91225 0.00009 0.00204 -0.00911 0.00173 1.91398 A5 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A6 1.88882 0.00024 0.00200 -0.01500 -0.00964 1.87918 A7 2.08871 0.00019 -0.00004 0.08333 0.03774 2.12645 A8 2.10577 -0.00018 -0.00026 -0.07535 -0.02856 2.07722 A9 2.08858 -0.00001 0.00021 -0.00734 -0.00933 2.07925 A10 2.12295 0.00025 0.00087 0.11961 0.01452 2.13747 A11 2.08696 -0.00014 -0.00031 -0.01460 0.00984 2.09681 A12 2.07285 -0.00011 -0.00036 -0.10408 -0.02405 2.04880 A13 1.93025 0.00020 0.00248 -0.00355 0.05627 1.98652 A14 2.02688 -0.00027 -0.00111 0.08322 -0.08361 1.94328 A15 1.95821 -0.00013 -0.00140 -0.05645 -0.04088 1.91732 A16 1.81891 -0.00001 -0.00122 -0.08516 -0.02992 1.78899 A17 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A18 1.81263 0.00024 0.00097 0.06085 0.11160 1.92423 A19 2.09227 0.00000 -0.00011 -0.01040 -0.00495 2.08732 A20 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A21 2.09144 0.00002 0.00031 -0.00679 -0.00093 2.09051 A22 2.10242 -0.00005 -0.00006 0.01826 -0.00152 2.10090 A23 2.09303 0.00002 -0.00009 -0.01045 -0.00070 2.09233 A24 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A25 2.09302 0.00010 0.00023 -0.00520 -0.00304 2.08998 A26 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A27 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A28 2.09574 0.00012 0.00021 -0.00809 -0.00166 2.09409 A29 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09635 A30 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A31 2.16046 -0.00031 -0.00169 -0.02444 -0.18479 1.97568 A32 1.70230 0.00044 -0.00140 -0.01985 -0.11261 1.58969 A33 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A34 1.96415 0.00011 0.00407 -0.02143 -0.00641 1.95774 D1 -2.88797 0.00004 -0.00918 0.30913 0.29919 -2.58878 D2 0.23669 -0.00007 -0.01436 0.35263 0.34121 0.57790 D3 -0.76526 -0.00002 -0.00980 0.33921 0.33610 -0.42916 D4 2.35940 -0.00013 -0.01498 0.38271 0.37812 2.73752 D5 1.31396 0.00007 -0.01026 0.35602 0.34008 1.65404 D6 -1.84457 -0.00004 -0.01544 0.39952 0.38210 -1.46246 D7 1.01673 0.00006 0.00883 -0.07710 -0.09881 0.91792 D8 -1.01711 -0.00012 0.00573 -0.04994 -0.04918 -1.06628 D9 -3.11227 -0.00001 0.00773 -0.06099 -0.07198 3.09894 D10 1.13708 -0.00019 0.00464 -0.03383 -0.02234 1.11474 D11 -1.09532 0.00011 0.00980 -0.08107 -0.08665 -1.18197 D12 -3.12916 -0.00007 0.00671 -0.05391 -0.03701 3.11702 D13 -0.05687 0.00011 0.00834 0.07641 0.09588 0.03900 D14 3.11621 -0.00008 -0.00109 0.04309 0.04831 -3.11866 D15 3.10148 0.00022 0.01347 0.03402 0.05400 -3.12770 D16 -0.00861 0.00003 0.00404 0.00070 0.00643 -0.00218 D17 0.00557 0.00008 0.00549 -0.02688 -0.02347 -0.01790 D18 -3.13193 0.00016 0.00549 -0.03355 -0.03114 3.12011 D19 3.13023 -0.00002 0.00031 0.01749 0.01786 -3.13510 D20 -0.00728 0.00005 0.00031 0.01082 0.01019 0.00292 D21 -1.52581 -0.00010 -0.00510 -0.82383 -0.81385 -2.33966 D22 0.54173 -0.00015 -0.00558 -0.88056 -0.86995 -0.32822 D23 2.62264 -0.00013 -0.00621 -0.78199 -0.81416 1.80848 D24 1.58453 0.00009 0.00426 -0.78925 -0.76695 0.81759 D25 -2.63111 0.00004 0.00378 -0.84598 -0.82305 2.82903 D26 -0.55020 0.00006 0.00315 -0.74741 -0.76726 -1.31746 D27 0.01881 -0.00008 -0.00533 -0.01070 -0.01743 0.00137 D28 -3.12160 0.00001 -0.00539 -0.02002 -0.02586 3.13573 D29 -3.09220 -0.00028 -0.01450 -0.04706 -0.06330 3.12769 D30 0.05059 -0.00018 -0.01457 -0.05638 -0.07172 -0.02113 D31 -0.05755 0.00007 0.00661 1.21433 1.16523 1.10767 D32 2.07005 0.00015 0.00818 1.19744 1.16790 -3.04524 D33 -2.21602 0.00022 0.00835 1.18865 1.19098 -1.02504 D34 0.01314 -0.00007 -0.00343 -0.01216 -0.01595 -0.00281 D35 -3.13479 -0.00007 -0.00377 -0.00967 -0.01309 3.13531 D36 -3.12436 0.00000 -0.00343 -0.01882 -0.02362 3.13520 D37 0.01089 0.00000 -0.00378 -0.01632 -0.02076 -0.00987 D38 -0.01305 0.00006 0.00223 0.00935 0.01181 -0.00123 D39 3.13473 0.00008 0.00291 0.00619 0.00963 -3.13882 D40 3.12736 -0.00003 0.00229 0.01865 0.02022 -3.13561 D41 -0.00805 -0.00001 0.00298 0.01548 0.01804 0.00999 D42 -0.00299 0.00002 0.00217 0.00208 0.00494 0.00195 D43 -3.13825 0.00002 0.00251 -0.00043 0.00207 -3.13618 D44 3.13241 0.00000 0.00148 0.00525 0.00714 3.13955 D45 -0.00285 0.00000 0.00182 0.00275 0.00426 0.00142 D46 -0.64252 -0.00011 -0.00862 -0.73267 -0.67977 -1.32228 D47 1.31987 -0.00030 -0.01089 -0.73276 -0.73226 0.58761 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460808 0.001800 NO RMS Displacement 0.347911 0.001200 NO Predicted change in Energy=-8.127250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.882461 1.049867 -0.116979 2 6 0 -5.220666 1.480746 -0.655582 3 6 0 -5.416267 2.747364 -1.222917 4 6 0 -4.305601 3.738374 -1.378160 5 1 0 -6.171460 -0.387700 -0.114000 6 1 0 -3.723063 -0.039597 -0.231766 7 6 0 -6.313567 0.595939 -0.559013 8 6 0 -6.689685 3.123358 -1.690564 9 1 0 -4.574475 4.768611 -1.056035 10 6 0 -7.764570 2.242488 -1.592323 11 6 0 -7.574481 0.970456 -1.023941 12 1 0 -6.838311 4.111342 -2.125987 13 1 0 -8.747494 2.534844 -1.957054 14 1 0 -8.411478 0.278185 -0.950499 15 8 0 -3.217382 3.427721 -0.532392 16 8 0 -2.530531 1.668645 -2.331020 17 16 0 -2.498145 1.960308 -0.895287 18 1 0 -3.844958 1.248129 0.972903 19 1 0 -3.972517 3.769093 -2.438053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505504 0.000000 3 C 2.541094 1.401589 0.000000 4 C 2.999616 2.540935 1.496590 0.000000 5 H 2.702984 2.165273 3.410079 4.701491 0.000000 6 H 1.107030 2.175748 3.408295 3.990819 2.475822 7 C 2.512314 1.409482 2.423746 3.818092 1.088934 8 C 3.828321 2.434621 1.407713 2.481875 3.883508 9 H 3.897406 3.374609 2.195883 1.112406 5.479538 10 C 4.320851 2.815880 2.430202 3.774653 3.411939 11 C 3.802617 2.436499 2.802656 4.297956 2.154309 12 H 4.705931 3.420365 2.167527 2.667015 4.973344 13 H 5.409212 3.904288 3.417775 4.638320 4.309763 14 H 4.669287 3.422632 3.891317 5.386468 2.482099 15 O 2.503815 2.796254 2.403083 1.412816 4.843456 16 O 2.666942 3.174780 3.273989 2.888355 4.732874 17 S 1.830574 2.774809 3.040105 2.581004 4.429085 18 H 1.108403 2.144445 3.088421 3.455576 3.044652 19 H 3.576268 3.157786 2.145903 1.111423 5.245522 6 7 8 9 10 6 H 0.000000 7 C 2.687324 0.000000 8 C 4.575284 2.794587 0.000000 9 H 4.952089 4.547820 2.753834 0.000000 10 C 4.836611 2.425749 1.393183 4.104340 0.000000 11 C 4.059701 1.395107 2.421206 4.840150 1.406150 12 H 5.524774 3.884433 1.089860 2.588774 2.152990 13 H 5.903327 3.411432 2.156836 4.818260 1.088412 14 H 4.753819 2.157651 3.406945 5.907424 2.165390 15 O 3.516871 4.195957 3.672995 1.978356 4.817172 16 O 2.957548 4.313012 4.452520 3.925950 5.316966 17 S 2.437274 4.065960 4.422009 3.496220 5.319842 18 H 1.767576 2.977608 4.324697 4.128266 4.788788 19 H 4.408634 4.368090 2.891144 1.808691 4.174379 11 12 13 14 15 11 C 0.000000 12 H 3.409049 0.000000 13 H 2.166557 2.481706 0.000000 14 H 1.088667 4.306938 2.493706 0.000000 15 O 5.026339 4.014723 5.780054 6.088762 0.000000 16 O 5.257124 4.956387 6.288146 6.198771 2.607905 17 S 5.173543 4.997860 6.364888 6.148178 1.674005 18 H 4.239556 5.173129 5.854497 5.049096 2.722202 19 H 4.775587 2.902979 4.955313 5.839831 2.078054 16 17 18 19 16 O 0.000000 17 S 1.465416 0.000000 18 H 3.580566 2.410651 0.000000 19 H 2.550032 2.797428 4.243365 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 -0.756629 -1.358612 -0.533304 2 6 0 0.547572 -0.667696 -0.236257 3 6 0 0.633318 0.725113 -0.105174 4 6 0 -0.565031 1.616436 -0.201528 5 1 0 1.662476 -2.523826 -0.222937 6 1 0 -0.803829 -2.365223 -0.075022 7 6 0 1.719454 -1.441619 -0.116362 8 6 0 1.876428 1.336235 0.145554 9 1 0 -0.409180 2.510789 -0.844403 10 6 0 3.029951 0.563976 0.263702 11 6 0 2.950194 -0.833812 0.132991 12 1 0 1.939176 2.420067 0.241295 13 1 0 3.989380 1.038896 0.460137 14 1 0 3.849145 -1.440193 0.229870 15 8 0 -1.641548 0.963160 -0.842145 16 8 0 -2.097415 -0.188298 1.452958 17 16 0 -2.200824 -0.369551 0.002476 18 1 0 -0.845684 -1.519165 -1.626395 19 1 0 -0.868152 1.952447 0.813596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708981 0.7489097 0.6345405 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 344.9104991784 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997180 0.074015 0.012270 -0.001798 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741167825589E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 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 -0.006455812 -0.004986887 -0.003263909 2 6 0.006077003 -0.005833220 0.003655369 3 6 -0.009222550 0.001296359 -0.000800140 4 6 -0.007652459 0.009656356 -0.003722377 5 1 -0.000108027 0.000212806 -0.000447143 6 1 -0.001398550 0.001218196 -0.000933419 7 6 0.000103197 0.001010500 -0.000141199 8 6 -0.000192917 -0.001987306 0.001282061 9 1 -0.001898531 -0.001102853 -0.000217148 10 6 0.000840605 -0.004211136 0.001438892 11 6 0.001628999 0.003636292 -0.001393851 12 1 0.000313499 -0.000551148 -0.000100218 13 1 0.000256085 -0.000261043 0.000313423 14 1 0.000227724 0.000303152 0.000094137 15 8 0.012288662 0.014010108 -0.000954279 16 8 0.000726974 0.003124743 -0.000165599 17 16 0.002892845 -0.017511156 0.006923170 18 1 0.000082633 0.000599880 -0.000135457 19 1 0.001490619 0.001376357 -0.001432314 ------------------------------------------------------------------- Cartesian Forces: Max 0.017511156 RMS 0.004584139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014009768 RMS 0.002968131 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.19D-03 DEPred=-8.13D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51964. Iteration 1 RMS(Cart)= 0.09266968 RMS(Int)= 0.06922314 Iteration 2 RMS(Cart)= 0.06304253 RMS(Int)= 0.01336253 Iteration 3 RMS(Cart)= 0.01319788 RMS(Int)= 0.00616167 Iteration 4 RMS(Cart)= 0.00022534 RMS(Int)= 0.00615872 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00615872 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84499 -0.00606 -0.01937 0.00000 -0.02452 2.82047 R2 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R3 3.45928 0.00132 0.00172 0.00000 -0.00211 3.45717 R4 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R5 2.64862 0.00677 0.00571 0.00000 0.00734 2.65596 R6 2.66354 -0.00232 -0.00401 0.00000 -0.00324 2.66030 R7 2.82815 0.00994 0.00486 0.00000 0.00924 2.83738 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65807 R9 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10088 R10 2.66984 0.01395 0.01807 0.00000 0.02326 2.69310 R11 2.10029 0.00185 -0.00130 0.00000 -0.00130 2.09898 R12 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R13 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R14 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R15 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R16 2.65724 -0.00502 -0.00654 0.00000 -0.00879 2.64845 R17 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R18 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R19 3.16341 0.01401 -0.00322 0.00000 -0.00227 3.16114 R20 2.76924 -0.00048 -0.00674 0.00000 -0.00674 2.76249 A1 1.95255 -0.00092 0.00380 0.00000 0.00150 1.95406 A2 1.95814 0.00144 -0.02248 0.00000 -0.01893 1.93921 A3 1.90780 -0.00093 0.01485 0.00000 0.01540 1.92320 A4 1.91398 0.00049 -0.00222 0.00000 -0.00469 1.90929 A5 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A6 1.87918 -0.00093 0.00337 0.00000 0.00375 1.88293 A7 2.12645 0.00496 -0.01357 0.00000 -0.00491 2.12155 A8 2.07722 -0.00437 0.00955 0.00000 0.00089 2.07811 A9 2.07925 -0.00059 0.00414 0.00000 0.00427 2.08351 A10 2.13747 0.00020 0.00026 0.00000 0.01863 2.15610 A11 2.09681 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A12 2.04880 0.00230 0.00560 0.00000 -0.00843 2.04037 A13 1.98652 0.00106 -0.03014 0.00000 -0.03837 1.94815 A14 1.94328 -0.00358 0.04837 0.00000 0.07964 2.02291 A15 1.91732 0.00012 0.01812 0.00000 0.01173 1.92905 A16 1.78899 0.00215 0.00993 0.00000 -0.00041 1.78858 A17 1.89968 -0.00030 0.00410 0.00000 0.00612 1.90581 A18 1.92423 0.00070 -0.05334 0.00000 -0.06287 1.86137 A19 2.08732 -0.00018 0.00191 0.00000 0.00089 2.08821 A20 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A21 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A22 2.10090 0.00063 0.00198 0.00000 0.00539 2.10629 A23 2.09233 -0.00049 -0.00024 0.00000 -0.00195 2.09039 A24 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A25 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A26 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A27 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A28 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A29 2.09635 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A30 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A31 1.97568 0.00052 0.09350 0.00000 0.12709 2.10277 A32 1.58969 0.00323 0.05788 0.00000 0.07469 1.66438 A33 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A34 1.95774 -0.00412 0.00041 0.00000 -0.00139 1.95636 D1 -2.58878 -0.00020 -0.12836 0.00000 -0.12890 -2.71767 D2 0.57790 -0.00027 -0.14607 0.00000 -0.14708 0.43082 D3 -0.42916 0.00084 -0.14492 0.00000 -0.14794 -0.57710 D4 2.73752 0.00076 -0.16264 0.00000 -0.16612 2.57140 D5 1.65404 -0.00003 -0.14544 0.00000 -0.14515 1.50889 D6 -1.46246 -0.00010 -0.16315 0.00000 -0.16334 -1.62580 D7 0.91792 -0.00278 0.03982 0.00000 0.04497 0.96289 D8 -1.06628 0.00043 0.01693 0.00000 0.01815 -1.04814 D9 3.09894 -0.00257 0.02756 0.00000 0.03017 3.12911 D10 1.11474 0.00064 0.00467 0.00000 0.00335 1.11809 D11 -1.18197 -0.00190 0.03297 0.00000 0.03500 -1.14697 D12 3.11702 0.00131 0.01008 0.00000 0.00818 3.12519 D13 0.03900 0.00080 -0.04612 0.00000 -0.04866 -0.00965 D14 -3.11866 -0.00015 -0.02290 0.00000 -0.02405 3.14047 D15 -3.12770 0.00082 -0.02841 0.00000 -0.03046 3.12502 D16 -0.00218 -0.00013 -0.00519 0.00000 -0.00586 -0.00804 D17 -0.01790 0.00001 0.00937 0.00000 0.00982 -0.00808 D18 3.12011 0.00016 0.01268 0.00000 0.01356 3.13367 D19 -3.13510 -0.00014 -0.00796 0.00000 -0.00783 3.14026 D20 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D21 -2.33966 -0.00125 0.36337 0.00000 0.36032 -1.97934 D22 -0.32822 -0.00025 0.38785 0.00000 0.38742 0.05920 D23 1.80848 -0.00169 0.36630 0.00000 0.37063 2.17911 D24 0.81759 -0.00028 0.34057 0.00000 0.33634 1.15393 D25 2.82903 0.00071 0.36506 0.00000 0.36344 -3.09072 D26 -1.31746 -0.00073 0.34350 0.00000 0.34665 -0.97081 D27 0.00137 0.00016 0.01083 0.00000 0.01116 0.01253 D28 3.13573 0.00044 0.01450 0.00000 0.01440 -3.13306 D29 3.12769 -0.00075 0.03297 0.00000 0.03441 -3.12108 D30 -0.02113 -0.00047 0.03664 0.00000 0.03764 0.01651 D31 1.10767 -0.00574 -0.51951 0.00000 -0.51476 0.59291 D32 -3.04524 -0.00500 -0.52324 0.00000 -0.51917 2.71878 D33 -1.02504 -0.00394 -0.53558 0.00000 -0.53772 -1.56276 D34 -0.00281 0.00007 0.00895 0.00000 0.00889 0.00608 D35 3.13531 0.00003 0.00762 0.00000 0.00742 -3.14046 D36 3.13520 0.00022 0.01227 0.00000 0.01263 -3.13535 D37 -0.00987 0.00018 0.01094 0.00000 0.01116 0.00130 D38 -0.00123 -0.00008 -0.00660 0.00000 -0.00643 -0.00767 D39 -3.13882 -0.00004 -0.00577 0.00000 -0.00591 3.13845 D40 -3.13561 -0.00036 -0.01026 0.00000 -0.00967 3.13791 D41 0.00999 -0.00032 -0.00944 0.00000 -0.00914 0.00085 D42 0.00195 -0.00004 -0.00333 0.00000 -0.00361 -0.00166 D43 -3.13618 0.00000 -0.00200 0.00000 -0.00214 -3.13832 D44 3.13955 -0.00008 -0.00416 0.00000 -0.00415 3.13540 D45 0.00142 -0.00004 -0.00283 0.00000 -0.00267 -0.00125 D46 -1.32228 0.00473 0.30496 0.00000 0.29573 -1.02655 D47 0.58761 0.00561 0.33307 0.00000 0.33164 0.91925 Item Value Threshold Converged? Maximum Force 0.014010 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.712588 0.001800 NO RMS Displacement 0.158840 0.001200 NO Predicted change in Energy=-3.826127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.896774 1.087496 -0.064979 2 6 0 -5.217725 1.498728 -0.624993 3 6 0 -5.407984 2.763446 -1.207790 4 6 0 -4.327658 3.801309 -1.308638 5 1 0 -6.155779 -0.382132 -0.109420 6 1 0 -3.779803 -0.011967 -0.046146 7 6 0 -6.298586 0.599186 -0.558829 8 6 0 -6.670618 3.106779 -1.723897 9 1 0 -4.552774 4.689443 -0.678950 10 6 0 -7.736621 2.211955 -1.649514 11 6 0 -7.549318 0.952834 -1.063230 12 1 0 -6.819880 4.083465 -2.183723 13 1 0 -8.710629 2.487963 -2.049117 14 1 0 -8.379142 0.250224 -1.006239 15 8 0 -3.041041 3.408468 -0.838239 16 8 0 -2.631931 1.362843 -2.394717 17 16 0 -2.519353 1.828808 -1.013702 18 1 0 -3.805671 1.424236 0.986377 19 1 0 -4.195825 4.125086 -2.362924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492529 0.000000 3 C 2.529542 1.405476 0.000000 4 C 3.016145 2.561537 1.501477 0.000000 5 H 2.695345 2.164115 3.414715 4.720311 0.000000 6 H 1.105828 2.164460 3.421010 4.054023 2.405470 7 C 2.500207 1.407769 2.428650 3.834105 1.088737 8 C 3.811001 2.429880 1.406588 2.478765 3.878672 9 H 3.712320 3.259714 2.172676 1.111740 5.349287 10 C 4.303439 2.811258 2.433478 3.776675 3.405913 11 C 3.788894 2.434415 2.807939 4.307334 2.152636 12 H 4.691424 3.417222 2.165259 2.656418 4.968433 13 H 5.391782 3.899627 3.419238 4.635043 4.304316 14 H 4.656031 3.420332 3.896754 5.395941 2.479416 15 O 2.591741 2.903538 2.480935 1.425125 4.959981 16 O 2.665206 3.136354 3.328205 3.162463 4.548079 17 S 1.829455 2.746136 3.042270 2.692158 4.350813 18 H 1.107720 2.143819 3.029069 3.345152 3.160181 19 H 3.820594 3.310957 2.158177 1.110734 5.406913 6 7 8 9 10 6 H 0.000000 7 C 2.642086 0.000000 8 C 4.571459 2.789949 0.000000 9 H 4.806369 4.448875 2.842887 0.000000 10 C 4.813837 2.420447 1.393774 4.149317 0.000000 11 C 4.021759 1.394209 2.418279 4.805122 1.401498 12 H 5.530269 3.879720 1.089787 2.787710 2.151358 13 H 5.880016 3.406815 2.156466 4.900167 1.088372 14 H 4.705789 2.156540 3.404996 5.869828 2.162181 15 O 3.587834 4.310653 3.748231 1.987864 4.913072 16 O 2.953557 4.171092 4.449978 4.207108 5.228210 17 S 2.431738 4.000185 4.401203 3.525634 5.269815 18 H 1.769026 3.046801 4.287710 3.740729 4.797999 19 H 4.759805 4.484231 2.751346 1.811541 4.087329 11 12 13 14 15 11 C 0.000000 12 H 3.404179 0.000000 13 H 2.162692 2.477635 0.000000 14 H 1.088815 4.302500 2.490975 0.000000 15 O 5.138610 4.067625 5.870075 6.204680 0.000000 16 O 5.110935 4.998522 6.191599 6.016330 2.602802 17 S 5.105911 4.994694 6.311772 6.068700 1.672804 18 H 4.293950 5.119228 5.865523 5.124985 2.801974 19 H 4.795654 2.630496 4.812702 5.861339 2.042482 16 17 18 19 16 O 0.000000 17 S 1.461848 0.000000 18 H 3.579557 2.412179 0.000000 19 H 3.174392 3.147039 4.320258 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 -0.759085 -1.271694 -0.715962 2 6 0 0.536430 -0.630753 -0.343837 3 6 0 0.639936 0.756522 -0.143542 4 6 0 -0.514545 1.704714 -0.293668 5 1 0 1.606040 -2.512047 -0.351826 6 1 0 -0.792025 -2.337710 -0.423764 7 6 0 1.681499 -1.436746 -0.198909 8 6 0 1.881713 1.316161 0.207577 9 1 0 -0.369296 2.394062 -1.153707 10 6 0 3.011463 0.511367 0.343877 11 6 0 2.910412 -0.871324 0.138566 12 1 0 1.964149 2.390385 0.371530 13 1 0 3.968554 0.954174 0.613045 14 1 0 3.790338 -1.503339 0.247222 15 8 0 -1.775626 1.108838 -0.586224 16 8 0 -1.999214 -0.441716 1.492326 17 16 0 -2.171855 -0.390190 0.041623 18 1 0 -0.894522 -1.250067 -1.815159 19 1 0 -0.651772 2.301123 0.633259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760336 0.7572174 0.6364979 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 343.9006506780 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027598 0.004435 -0.000685 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034221 -0.005759 0.001003 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776505016444E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9977 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 -0.002008591 -0.000659462 -0.001300744 2 6 0.001826281 -0.001044363 0.000615479 3 6 -0.001924805 -0.000573532 0.002073437 4 6 -0.000704852 0.001539913 -0.002174514 5 1 -0.000031574 0.000015645 -0.000135722 6 1 -0.000371572 0.000264123 -0.000349373 7 6 0.000023789 0.000319566 -0.000127390 8 6 0.000024836 -0.000355680 0.000569686 9 1 -0.000286043 -0.000198359 0.000246148 10 6 0.000334583 -0.001156555 0.000252746 11 6 0.000531400 0.000885157 -0.000442752 12 1 0.000105242 -0.000120338 -0.000074161 13 1 0.000076735 -0.000059161 0.000080930 14 1 0.000068676 0.000080335 0.000028570 15 8 0.002231664 0.003894769 0.000234995 16 8 0.000211783 0.000609058 -0.000109566 17 16 -0.000531902 -0.004156166 0.001276717 18 1 0.000069582 0.000291214 0.000070378 19 1 0.000354770 0.000423835 -0.000734863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156166 RMS 0.001120708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605179 RMS 0.000724121 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02515 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15450 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21729 0.22001 0.22684 0.23067 Eigenvalues --- 0.24278 0.24713 0.32493 0.32540 0.32889 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39553 0.41448 Eigenvalues --- 0.43922 0.45746 0.46105 0.46438 0.50139 Eigenvalues --- 0.91977 RFO step: Lambda=-1.86270142D-04 EMin= 2.77095164D-04 Quartic linear search produced a step of -0.10425. Iteration 1 RMS(Cart)= 0.01810998 RMS(Int)= 0.00053827 Iteration 2 RMS(Cart)= 0.00027859 RMS(Int)= 0.00049452 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R2 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R3 3.45717 -0.00032 0.00057 -0.00261 -0.00237 3.45480 R4 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R5 2.65596 0.00041 0.00038 -0.00254 -0.00207 2.65390 R6 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R7 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R10 2.69310 0.00235 0.00120 0.00110 0.00274 2.69584 R11 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R12 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R13 2.63467 -0.00087 0.00013 -0.00158 -0.00158 2.63310 R14 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R15 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R16 2.64845 -0.00140 -0.00039 -0.00147 -0.00205 2.64640 R17 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R18 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R19 3.16114 0.00361 -0.00041 0.00730 0.00703 3.16817 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 1.95406 -0.00040 0.00060 -0.00325 -0.00283 1.95122 A2 1.93921 0.00004 -0.00254 0.00629 0.00402 1.94323 A3 1.92320 0.00011 0.00137 -0.00281 -0.00138 1.92182 A4 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A5 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A6 1.88293 -0.00024 0.00028 -0.00243 -0.00214 1.88079 A7 2.12155 0.00085 -0.00221 0.00549 0.00392 2.12546 A8 2.07811 -0.00100 0.00182 -0.00553 -0.00437 2.07374 A9 2.08351 0.00015 0.00039 0.00000 0.00042 2.08394 A10 2.15610 0.00081 -0.00189 0.00431 0.00380 2.15990 A11 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A12 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03775 A13 1.94815 -0.00011 -0.00205 0.00198 -0.00076 1.94739 A14 2.02291 -0.00096 0.00140 -0.00824 -0.00433 2.01858 A15 1.92905 0.00050 0.00241 -0.00052 0.00142 1.93047 A16 1.78858 0.00003 0.00203 -0.00394 -0.00272 1.78586 A17 1.90581 0.00003 0.00018 0.00153 0.00186 1.90766 A18 1.86137 0.00054 -0.00415 0.00966 0.00472 1.86609 A19 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A20 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10615 A21 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A22 2.10629 0.00020 -0.00017 0.00083 0.00094 2.10724 A23 2.09039 -0.00016 0.00015 -0.00088 -0.00088 2.08951 A24 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A25 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A26 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A27 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A28 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A29 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A30 2.09414 -0.00005 0.00003 0.00007 0.00014 2.09429 A31 2.10277 -0.00162 0.00551 -0.01726 -0.00900 2.09377 A32 1.66438 0.00129 0.00383 -0.00108 0.00412 1.66850 A33 1.87839 0.00017 -0.00002 0.00121 0.00126 1.87965 A34 1.95636 -0.00078 0.00023 -0.00444 -0.00437 1.95198 D1 -2.71767 0.00024 -0.01231 0.02024 0.00790 -2.70977 D2 0.43082 -0.00003 -0.01397 0.02546 0.01144 0.44226 D3 -0.57710 0.00034 -0.01365 0.02292 0.00908 -0.56801 D4 2.57140 0.00007 -0.01531 0.02814 0.01262 2.58402 D5 1.50889 0.00014 -0.01405 0.02208 0.00808 1.51697 D6 -1.62580 -0.00013 -0.01570 0.02731 0.01162 -1.61419 D7 0.96289 -0.00001 0.00330 -0.01755 -0.01382 0.94907 D8 -1.04814 0.00028 0.00150 -0.01264 -0.01105 -1.05919 D9 3.12911 -0.00030 0.00238 -0.01713 -0.01450 3.11461 D10 1.11809 -0.00001 0.00059 -0.01222 -0.01174 1.10635 D11 -1.14697 -0.00002 0.00296 -0.01634 -0.01318 -1.16014 D12 3.12519 0.00027 0.00117 -0.01143 -0.01041 3.11478 D13 -0.00965 0.00022 -0.00418 0.02910 0.02477 0.01512 D14 3.14047 -0.00032 -0.00209 0.00829 0.00615 -3.13657 D15 3.12502 0.00048 -0.00252 0.02384 0.02120 -3.13697 D16 -0.00804 -0.00005 -0.00043 0.00303 0.00257 -0.00547 D17 -0.00808 0.00016 0.00086 -0.00468 -0.00380 -0.01188 D18 3.13367 0.00030 0.00113 -0.00401 -0.00283 3.13084 D19 3.14026 -0.00010 -0.00078 0.00041 -0.00037 3.13989 D20 -0.00117 0.00003 -0.00050 0.00108 0.00060 -0.00057 D21 -1.97934 -0.00035 0.03534 -0.08142 -0.04632 -2.02566 D22 0.05920 -0.00106 0.03742 -0.09077 -0.05339 0.00580 D23 2.17911 -0.00066 0.03485 -0.08437 -0.04916 2.12995 D24 1.15393 0.00016 0.03326 -0.06112 -0.02816 1.12577 D25 -3.09072 -0.00055 0.03535 -0.07047 -0.03523 -3.12595 D26 -0.97081 -0.00014 0.03278 -0.06407 -0.03100 -1.00180 D27 0.01253 0.00003 0.00101 -0.00488 -0.00387 0.00867 D28 -3.13306 0.00021 0.00141 0.00116 0.00255 -3.13050 D29 -3.12108 -0.00047 0.00303 -0.02437 -0.02124 3.14086 D30 0.01651 -0.00029 0.00343 -0.01832 -0.01482 0.00169 D31 0.59291 -0.00018 -0.05056 0.09269 0.04254 0.63545 D32 2.71878 -0.00084 -0.05085 0.08775 0.03727 2.75605 D33 -1.56276 -0.00060 -0.05139 0.09144 0.03996 -1.52280 D34 0.00608 0.00001 0.00087 -0.00339 -0.00253 0.00355 D35 -3.14046 -0.00003 0.00076 -0.00206 -0.00132 3.14141 D36 -3.13535 0.00015 0.00114 -0.00272 -0.00156 -3.13691 D37 0.00130 0.00010 0.00103 -0.00139 -0.00035 0.00095 D38 -0.00767 0.00000 -0.00065 0.00259 0.00195 -0.00572 D39 3.13845 0.00003 -0.00054 0.00284 0.00230 3.14075 D40 3.13791 -0.00018 -0.00105 -0.00344 -0.00446 3.13345 D41 0.00085 -0.00015 -0.00094 -0.00319 -0.00411 -0.00326 D42 -0.00166 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D43 -3.13832 0.00001 -0.00018 0.00022 0.00004 -3.13828 D44 3.13540 -0.00005 -0.00040 0.00130 0.00090 3.13631 D45 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D46 -1.02655 0.00044 0.03035 -0.04122 -0.01159 -1.03815 D47 0.91925 0.00103 0.03225 -0.04154 -0.00940 0.90985 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085538 0.001800 NO RMS Displacement 0.018092 0.001200 NO Predicted change in Energy=-9.259164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901652 1.082177 -0.067585 2 6 0 -5.217784 1.498754 -0.626525 3 6 0 -5.409807 2.765890 -1.200792 4 6 0 -4.325661 3.800074 -1.324091 5 1 0 -6.152416 -0.385759 -0.120260 6 1 0 -3.786022 -0.017253 -0.065473 7 6 0 -6.297364 0.598143 -0.563190 8 6 0 -6.674742 3.111218 -1.708616 9 1 0 -4.555969 4.707401 -0.724214 10 6 0 -7.739252 2.214798 -1.638520 11 6 0 -7.548929 0.952516 -1.062689 12 1 0 -6.825228 4.089528 -2.164376 13 1 0 -8.714503 2.492180 -2.033827 14 1 0 -8.377471 0.248299 -1.008932 15 8 0 -3.047210 3.417901 -0.819486 16 8 0 -2.608298 1.381374 -2.378999 17 16 0 -2.517104 1.836851 -0.992685 18 1 0 -3.817380 1.404265 0.989291 19 1 0 -4.180321 4.089816 -2.387701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489347 0.000000 3 C 2.528553 1.404382 0.000000 4 C 3.024162 2.564870 1.503366 0.000000 5 H 2.687666 2.163615 3.413489 4.723075 0.000000 6 H 1.105496 2.159398 3.416360 4.055529 2.395541 7 C 2.493863 1.407340 2.427638 3.836528 1.088696 8 C 3.807889 2.427692 1.406129 2.478016 3.876151 9 H 3.741864 3.277646 2.173851 1.111816 5.371562 10 C 4.298586 2.809742 2.433439 3.776846 3.403830 11 C 3.782813 2.433691 2.807711 4.308872 2.151604 12 H 4.689136 3.414817 2.164239 2.652866 4.965811 13 H 5.386813 3.898005 3.419048 4.634247 4.302158 14 H 4.649134 3.419575 3.896422 5.397369 2.478435 15 O 2.598275 2.903748 2.480398 1.426577 4.959743 16 O 2.665504 3.145530 3.339687 3.148377 4.559104 17 S 1.828200 2.746281 3.045349 2.689787 4.349323 18 H 1.108075 2.140309 3.030893 3.368975 3.144468 19 H 3.808738 3.300254 2.161751 1.111909 5.390846 6 7 8 9 10 6 H 0.000000 7 C 2.633111 0.000000 8 C 4.564203 2.787465 0.000000 9 H 4.832092 4.465914 2.829496 0.000000 10 C 4.804639 2.418460 1.393435 4.145156 0.000000 11 C 4.011778 1.393375 2.416902 4.813682 1.400414 12 H 5.523389 3.877140 1.089704 2.757784 2.150948 13 H 5.870401 3.404807 2.156292 4.890368 1.088266 14 H 4.694895 2.155904 3.403696 5.879501 2.161209 15 O 3.593697 4.310479 3.747479 1.987018 4.912589 16 O 2.948829 4.185669 4.469646 4.194543 5.250675 17 S 2.430551 4.001154 4.407099 3.531162 5.275489 18 H 1.770374 3.034856 4.284497 3.793722 4.789931 19 H 4.734578 4.472415 2.764227 1.813756 4.091816 11 12 13 14 15 11 C 0.000000 12 H 3.402691 0.000000 13 H 2.161536 2.477484 0.000000 14 H 1.088712 4.301110 2.489780 0.000000 15 O 5.138360 4.066108 5.869395 6.204349 0.000000 16 O 5.130928 5.016240 6.216010 6.036911 2.602339 17 S 5.109424 5.000735 6.318322 6.071875 1.676523 18 H 4.282424 5.118927 5.857015 5.111124 2.814172 19 H 4.790181 2.654319 4.820423 5.854428 2.048099 16 17 18 19 16 O 0.000000 17 S 1.462068 0.000000 18 H 3.578796 2.409580 0.000000 19 H 3.131611 3.128612 4.329895 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 -0.752254 -1.278253 -0.702661 2 6 0 0.538098 -0.631620 -0.335220 3 6 0 0.642260 0.755896 -0.144854 4 6 0 -0.516260 1.705637 -0.271078 5 1 0 1.606177 -2.513224 -0.333607 6 1 0 -0.782285 -2.339297 -0.393785 7 6 0 1.682860 -1.436973 -0.188481 8 6 0 1.886123 1.316434 0.195442 9 1 0 -0.368582 2.421676 -1.108703 10 6 0 3.015407 0.512155 0.335131 11 6 0 2.912533 -0.871036 0.141843 12 1 0 1.969005 2.391319 0.354215 13 1 0 3.973621 0.956047 0.598020 14 1 0 3.792011 -1.503035 0.253150 15 8 0 -1.770676 1.109797 -0.597478 16 8 0 -2.020279 -0.432160 1.483924 17 16 0 -2.173137 -0.391696 0.030431 18 1 0 -0.881538 -1.272501 -1.803153 19 1 0 -0.663178 2.271610 0.674666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820422 0.7561278 0.6347306 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 343.8686588591 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000937 0.000908 0.000079 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777920300785E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 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 -0.000163480 -0.000509544 -0.000618956 2 6 0.000732413 -0.000682543 0.000559220 3 6 -0.000920820 0.000627519 0.000426953 4 6 -0.000374517 0.000754154 -0.001043204 5 1 -0.000023840 -0.000089328 -0.000085933 6 1 0.000032382 -0.000104872 -0.000172856 7 6 -0.000182822 -0.000351443 0.000161178 8 6 -0.000105010 0.000103569 -0.000060007 9 1 -0.000242535 -0.000153903 0.000000138 10 6 -0.000174569 -0.000361585 -0.000014310 11 6 -0.000114771 0.000212956 -0.000173919 12 1 -0.000023966 0.000042358 0.000024649 13 1 -0.000014284 0.000039043 0.000031864 14 1 -0.000014311 -0.000036312 0.000006084 15 8 0.001140246 0.002959288 -0.000399424 16 8 0.000064182 0.000625760 -0.000073888 17 16 0.000028628 -0.003188050 0.001151161 18 1 0.000137451 0.000131102 0.000222514 19 1 0.000219622 -0.000018169 0.000058733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188050 RMS 0.000701594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627993 RMS 0.000418915 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.42D-04 DEPred=-9.26D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6057D-01 4.1661D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01157 0.01615 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05922 0.06310 0.06743 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19912 0.21149 0.22000 0.22702 0.22964 Eigenvalues --- 0.24433 0.24701 0.31932 0.32501 0.32653 Eigenvalues --- 0.33169 0.33299 0.33804 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37178 0.39711 0.41562 Eigenvalues --- 0.42613 0.44729 0.45814 0.46174 0.54856 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56092017D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97984 -0.97984 Iteration 1 RMS(Cart)= 0.03900067 RMS(Int)= 0.00099814 Iteration 2 RMS(Cart)= 0.00119768 RMS(Int)= 0.00031515 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00031515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81446 -0.00014 -0.00589 0.00401 -0.00171 2.81275 R2 2.08908 0.00011 -0.00062 0.00146 0.00085 2.08993 R3 3.45480 -0.00019 -0.00232 -0.00302 -0.00507 3.44973 R4 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R5 2.65390 0.00133 -0.00202 0.00237 0.00007 2.65397 R6 2.65949 0.00048 -0.00079 0.00321 0.00236 2.66185 R7 2.84095 0.00128 0.00350 0.00077 0.00395 2.84490 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R10 2.69584 0.00131 0.00269 0.00094 0.00345 2.69928 R11 2.10120 -0.00003 0.00218 -0.00116 0.00102 2.10222 R12 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R13 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63334 R14 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R15 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R16 2.64640 -0.00011 -0.00201 0.00146 -0.00042 2.64598 R17 2.05653 0.00001 -0.00020 0.00028 0.00009 2.05661 R18 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R19 3.16817 0.00263 0.00689 0.00769 0.01467 3.18284 R20 2.76291 -0.00013 0.00041 0.00008 0.00049 2.76339 A1 1.95122 -0.00003 -0.00278 0.00019 -0.00250 1.94873 A2 1.94323 0.00000 0.00394 0.00711 0.01065 1.95388 A3 1.92182 0.00011 -0.00135 -0.00059 -0.00180 1.92002 A4 1.90952 0.00007 0.00023 -0.00367 -0.00318 1.90634 A5 1.85386 0.00007 0.00196 -0.00009 0.00182 1.85568 A6 1.88079 -0.00022 -0.00210 -0.00348 -0.00560 1.87519 A7 2.12546 0.00034 0.00384 0.00305 0.00618 2.13164 A8 2.07374 -0.00019 -0.00428 -0.00152 -0.00518 2.06856 A9 2.08394 -0.00015 0.00042 -0.00154 -0.00106 2.08288 A10 2.15990 0.00020 0.00373 0.00139 0.00378 2.16368 A11 2.08549 -0.00025 -0.00117 0.00065 -0.00032 2.08517 A12 2.03775 0.00005 -0.00256 -0.00209 -0.00387 2.03388 A13 1.94739 -0.00012 -0.00075 0.00000 -0.00026 1.94713 A14 2.01858 -0.00015 -0.00425 -0.00066 -0.00651 2.01207 A15 1.93047 0.00011 0.00139 -0.00253 -0.00091 1.92957 A16 1.78586 -0.00002 -0.00266 0.00127 -0.00098 1.78488 A17 1.90766 0.00006 0.00182 0.00150 0.00322 1.91089 A18 1.86609 0.00013 0.00463 0.00087 0.00607 1.87216 A19 2.08808 0.00005 -0.00013 0.00021 0.00015 2.08823 A20 2.10615 0.00002 0.00053 0.00059 0.00096 2.10712 A21 2.08896 -0.00007 -0.00040 -0.00080 -0.00113 2.08783 A22 2.10724 0.00010 0.00093 0.00040 0.00112 2.10836 A23 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A24 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A25 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A26 2.09713 -0.00009 0.00035 -0.00040 -0.00006 2.09708 A27 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A28 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A29 2.09598 -0.00009 0.00032 -0.00029 0.00001 2.09598 A30 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A31 2.09377 -0.00079 -0.00882 -0.00656 -0.01644 2.07733 A32 1.66850 0.00082 0.00404 0.00510 0.00843 1.67693 A33 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A34 1.95198 -0.00077 -0.00428 -0.01034 -0.01443 1.93755 D1 -2.70977 0.00026 0.00774 0.02038 0.02829 -2.68149 D2 0.44226 0.00006 0.01121 0.02206 0.03336 0.47562 D3 -0.56801 0.00032 0.00890 0.02092 0.03010 -0.53791 D4 2.58402 0.00012 0.01236 0.02261 0.03518 2.61920 D5 1.51697 0.00012 0.00792 0.02075 0.02874 1.54571 D6 -1.61419 -0.00008 0.01138 0.02243 0.03382 -1.58037 D7 0.94907 -0.00023 -0.01354 -0.02213 -0.03572 0.91335 D8 -1.05919 0.00023 -0.01083 -0.01323 -0.02405 -1.08324 D9 3.11461 -0.00023 -0.01421 -0.01959 -0.03382 3.08079 D10 1.10635 0.00023 -0.01150 -0.01069 -0.02215 1.08420 D11 -1.16014 -0.00023 -0.01291 -0.02347 -0.03631 -1.19645 D12 3.11478 0.00024 -0.01020 -0.01457 -0.02464 3.09014 D13 0.01512 0.00006 0.02427 0.01228 0.03669 0.05181 D14 -3.13657 -0.00020 0.00602 0.00730 0.01329 -3.12328 D15 -3.13697 0.00025 0.02077 0.01059 0.03155 -3.10542 D16 -0.00547 -0.00001 0.00252 0.00561 0.00814 0.00268 D17 -0.01188 0.00009 -0.00373 -0.00705 -0.01071 -0.02260 D18 3.13084 0.00016 -0.00278 -0.00461 -0.00733 3.12351 D19 3.13989 -0.00010 -0.00036 -0.00543 -0.00583 3.13407 D20 -0.00057 -0.00003 0.00059 -0.00300 -0.00244 -0.00301 D21 -2.02566 -0.00035 -0.04539 -0.04643 -0.09177 -2.11744 D22 0.00580 -0.00057 -0.05232 -0.04523 -0.09763 -0.09183 D23 2.12995 -0.00042 -0.04817 -0.04657 -0.09507 2.03488 D24 1.12577 -0.00010 -0.02759 -0.04159 -0.06902 1.05675 D25 -3.12595 -0.00032 -0.03452 -0.04038 -0.07488 3.08236 D26 -1.00180 -0.00017 -0.03037 -0.04173 -0.07232 -1.07412 D27 0.00867 0.00005 -0.00379 -0.00360 -0.00740 0.00127 D28 -3.13050 0.00004 0.00250 -0.00486 -0.00236 -3.13286 D29 3.14086 -0.00019 -0.02081 -0.00823 -0.02905 3.11181 D30 0.00169 -0.00020 -0.01452 -0.00948 -0.02402 -0.02232 D31 0.63545 -0.00026 0.04168 0.03772 0.07895 0.71439 D32 2.75605 -0.00051 0.03652 0.03824 0.07439 2.83044 D33 -1.52280 -0.00041 0.03916 0.04079 0.07988 -1.44292 D34 0.00355 0.00003 -0.00248 -0.00171 -0.00417 -0.00061 D35 3.14141 0.00000 -0.00129 -0.00041 -0.00169 3.13973 D36 -3.13691 0.00010 -0.00153 0.00073 -0.00078 -3.13769 D37 0.00095 0.00007 -0.00034 0.00203 0.00170 0.00265 D38 -0.00572 -0.00005 0.00191 -0.00110 0.00080 -0.00491 D39 3.14075 -0.00003 0.00225 -0.00089 0.00136 -3.14107 D40 3.13345 -0.00005 -0.00437 0.00016 -0.00422 3.12923 D41 -0.00326 -0.00003 -0.00403 0.00037 -0.00366 -0.00693 D42 -0.00042 0.00001 0.00122 0.00376 0.00498 0.00457 D43 -3.13828 0.00004 0.00004 0.00246 0.00251 -3.13578 D44 3.13631 -0.00001 0.00089 0.00354 0.00442 3.14073 D45 -0.00156 0.00003 -0.00030 0.00224 0.00195 0.00039 D46 -1.03815 0.00032 -0.01136 -0.00659 -0.01753 -1.05567 D47 0.90985 0.00071 -0.00921 -0.00588 -0.01505 0.89480 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.181691 0.001800 NO RMS Displacement 0.038914 0.001200 NO Predicted change in Energy=-1.000232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.905348 1.070106 -0.074529 2 6 0 -5.218171 1.496235 -0.631640 3 6 0 -5.413170 2.767644 -1.195459 4 6 0 -4.322923 3.793558 -1.354401 5 1 0 -6.151772 -0.394433 -0.140711 6 1 0 -3.783958 -0.028563 -0.110636 7 6 0 -6.299137 0.595187 -0.570418 8 6 0 -6.683600 3.119818 -1.685584 9 1 0 -4.568881 4.737346 -0.820361 10 6 0 -7.748712 2.223619 -1.616613 11 6 0 -7.553962 0.954271 -1.058610 12 1 0 -6.836673 4.102540 -2.131217 13 1 0 -8.727239 2.506953 -1.999535 14 1 0 -8.381868 0.248951 -1.007619 15 8 0 -3.063690 3.439478 -0.780566 16 8 0 -2.549499 1.429075 -2.341173 17 16 0 -2.506958 1.858277 -0.943901 18 1 0 -3.835884 1.356502 0.995078 19 1 0 -4.145666 4.011612 -2.430771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488443 0.000000 3 C 2.532123 1.404420 0.000000 4 C 3.038031 2.569347 1.505457 0.000000 5 H 2.682475 2.165005 3.414199 4.728319 0.000000 6 H 1.105944 2.157179 3.413202 4.055373 2.396102 7 C 2.490317 1.408589 2.428000 3.840525 1.088904 8 C 3.809921 2.427818 1.406499 2.477176 3.875491 9 H 3.800684 3.310891 2.175604 1.111949 5.413190 10 C 4.298844 2.811209 2.434767 3.777498 3.403336 11 C 3.780769 2.435558 2.808921 4.311456 2.151203 12 H 4.692364 3.414836 2.164244 2.649123 4.965276 13 H 5.387096 3.899518 3.420168 4.633524 4.301895 14 H 4.645877 3.421411 3.897725 5.399956 2.477661 15 O 2.611667 2.905196 2.478619 1.428400 4.964326 16 O 2.665494 3.169988 3.362297 3.116012 4.598215 17 S 1.825519 2.753046 3.055536 2.685434 4.359413 18 H 1.109463 2.139265 3.045916 3.420015 3.117551 19 H 3.776518 3.273265 2.163336 1.112448 5.355564 6 7 8 9 10 6 H 0.000000 7 C 2.631841 0.000000 8 C 4.560777 2.786605 0.000000 9 H 4.881978 4.495970 2.799472 0.000000 10 C 4.802037 2.418177 1.393698 4.130880 0.000000 11 C 4.009681 1.393505 2.416655 4.824845 1.400193 12 H 5.519767 3.876411 1.089845 2.695219 2.151040 13 H 5.867947 3.404835 2.156532 4.863850 1.088312 14 H 4.692799 2.156105 3.403766 5.892336 2.161266 15 O 3.604845 4.313035 3.744994 1.987874 4.911895 16 O 2.936647 4.229743 4.514332 4.163584 5.309246 17 S 2.425949 4.014413 4.425598 3.543421 5.297358 18 H 1.773049 3.016288 4.290071 3.906816 4.783622 19 H 4.672995 4.446383 2.791364 1.816376 4.103866 11 12 13 14 15 11 C 0.000000 12 H 3.402438 0.000000 13 H 2.161653 2.477392 0.000000 14 H 1.088808 4.301190 2.490331 0.000000 15 O 5.139660 4.061934 5.867816 6.205967 0.000000 16 O 5.187972 5.056813 6.280367 6.098162 2.596461 17 S 5.128609 5.019250 6.342479 6.091679 1.684288 18 H 4.266559 5.130222 5.849495 5.089542 2.843938 19 H 4.779816 2.709155 4.841567 5.841951 2.054552 16 17 18 19 16 O 0.000000 17 S 1.462325 0.000000 18 H 3.576398 2.403635 0.000000 19 H 3.037314 3.087556 4.345344 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 -0.744175 -1.295946 -0.667265 2 6 0 0.542704 -0.637602 -0.312316 3 6 0 0.648253 0.752236 -0.140258 4 6 0 -0.516572 1.701765 -0.229586 5 1 0 1.612971 -2.519425 -0.289604 6 1 0 -0.776572 -2.344329 -0.316615 7 6 0 1.690521 -1.440544 -0.164251 8 6 0 1.897274 1.317803 0.173304 9 1 0 -0.358952 2.468762 -1.019080 10 6 0 3.028730 0.516174 0.313279 11 6 0 2.923395 -0.870018 0.146199 12 1 0 1.981424 2.395035 0.315614 13 1 0 3.989925 0.964881 0.556564 14 1 0 3.803624 -1.500697 0.259973 15 8 0 -1.756180 1.111276 -0.623315 16 8 0 -2.072645 -0.401152 1.463315 17 16 0 -2.180990 -0.392566 0.005034 18 1 0 -0.860517 -1.332257 -1.770013 19 1 0 -0.686240 2.204888 0.747972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0974569 0.7512979 0.6292390 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 343.6254789175 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003460 0.002096 0.000562 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779166944876E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9977 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 0.000649184 0.000031437 -0.000029345 2 6 -0.000654325 -0.000554913 0.000403884 3 6 -0.000352169 0.000741764 -0.000939355 4 6 0.000249895 -0.000369380 0.000544502 5 1 0.000004964 0.000101963 -0.000008341 6 1 0.000045784 -0.000161524 -0.000026136 7 6 0.000061785 0.000122011 -0.000051608 8 6 -0.000129864 -0.000194390 -0.000224486 9 1 0.000103391 -0.000270650 -0.000240737 10 6 0.000084981 0.000061958 0.000047392 11 6 0.000114155 0.000135544 0.000215238 12 1 -0.000062576 0.000014529 0.000139164 13 1 0.000019875 0.000022545 0.000036134 14 1 0.000047267 -0.000016160 -0.000038131 15 8 -0.000170648 0.001099159 -0.000823127 16 8 -0.000004198 0.000312374 -0.000263854 17 16 0.000123520 -0.000754165 0.000788153 18 1 -0.000159099 -0.000192687 -0.000040988 19 1 0.000028078 -0.000129416 0.000511642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099159 RMS 0.000361126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625184 RMS 0.000186870 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 4.3822D-01 8.3948D-01 Trust test= 1.25D+00 RLast= 2.80D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00680 0.01239 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04426 0.05707 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12159 0.12312 Eigenvalues --- 0.14755 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19667 0.21351 0.22000 0.22727 0.23090 Eigenvalues --- 0.24526 0.24665 0.31741 0.32506 0.32751 Eigenvalues --- 0.33174 0.33445 0.34822 0.34882 0.34937 Eigenvalues --- 0.35005 0.35042 0.38008 0.41460 0.41538 Eigenvalues --- 0.42746 0.44538 0.45835 0.46284 0.55646 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.34085601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35492 -0.39982 0.04490 Iteration 1 RMS(Cart)= 0.03241720 RMS(Int)= 0.00071902 Iteration 2 RMS(Cart)= 0.00084576 RMS(Int)= 0.00023250 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00023250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81275 0.00060 -0.00034 0.00088 0.00067 2.81342 R2 2.08993 0.00017 0.00033 0.00080 0.00113 2.09106 R3 3.44973 0.00004 -0.00169 -0.00136 -0.00288 3.44685 R4 2.09658 -0.00010 0.00090 0.00017 0.00107 2.09765 R5 2.65397 0.00063 0.00012 -0.00071 -0.00077 2.65320 R6 2.66185 -0.00035 0.00087 -0.00155 -0.00072 2.66113 R7 2.84490 0.00000 0.00124 -0.00054 0.00050 2.84540 R8 2.65790 0.00002 0.00029 -0.00042 -0.00020 2.65770 R9 2.10128 -0.00037 0.00008 -0.00054 -0.00045 2.10083 R10 2.69928 -0.00040 0.00110 -0.00265 -0.00168 2.69760 R11 2.10222 -0.00052 0.00026 -0.00060 -0.00034 2.10189 R12 2.05773 -0.00010 0.00014 -0.00036 -0.00022 2.05751 R13 2.63334 -0.00014 0.00016 -0.00107 -0.00085 2.63249 R14 2.63371 -0.00017 0.00020 -0.00095 -0.00070 2.63301 R15 2.05951 -0.00004 0.00010 -0.00014 -0.00004 2.05947 R16 2.64598 0.00000 -0.00006 -0.00037 -0.00032 2.64566 R17 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R18 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R19 3.18284 0.00051 0.00489 0.00215 0.00710 3.18994 R20 2.76339 0.00016 0.00015 0.00061 0.00076 2.76415 A1 1.94873 0.00000 -0.00076 -0.00229 -0.00295 1.94578 A2 1.95388 0.00004 0.00360 0.00611 0.00933 1.96322 A3 1.92002 -0.00010 -0.00058 -0.00311 -0.00359 1.91643 A4 1.90634 0.00006 -0.00114 -0.00121 -0.00216 1.90418 A5 1.85568 -0.00004 0.00055 -0.00067 -0.00016 1.85551 A6 1.87519 0.00004 -0.00189 0.00094 -0.00092 1.87427 A7 2.13164 -0.00002 0.00202 0.00204 0.00354 2.13519 A8 2.06856 0.00008 -0.00164 -0.00179 -0.00296 2.06560 A9 2.08288 -0.00006 -0.00039 -0.00028 -0.00064 2.08224 A10 2.16368 -0.00033 0.00117 -0.00094 -0.00066 2.16303 A11 2.08517 -0.00004 -0.00006 0.00047 0.00058 2.08575 A12 2.03388 0.00037 -0.00126 0.00051 -0.00010 2.03378 A13 1.94713 -0.00002 -0.00006 0.00252 0.00281 1.94993 A14 2.01207 0.00056 -0.00212 -0.00237 -0.00567 2.00640 A15 1.92957 -0.00013 -0.00039 -0.00210 -0.00229 1.92728 A16 1.78488 -0.00024 -0.00023 -0.00094 -0.00083 1.78405 A17 1.91089 0.00001 0.00106 -0.00022 0.00076 1.91165 A18 1.87216 -0.00021 0.00194 0.00333 0.00567 1.87783 A19 2.08823 -0.00003 0.00006 -0.00032 -0.00020 2.08803 A20 2.10712 0.00000 0.00032 0.00018 0.00038 2.10750 A21 2.08783 0.00003 -0.00038 0.00014 -0.00018 2.08765 A22 2.10836 -0.00008 0.00036 -0.00042 -0.00023 2.10813 A23 2.08879 0.00007 -0.00022 0.00033 0.00020 2.08898 A24 2.08602 0.00001 -0.00015 0.00011 0.00004 2.08606 A25 2.09021 0.00004 -0.00013 -0.00016 -0.00028 2.08993 A26 2.09708 -0.00004 -0.00004 0.00003 -0.00002 2.09706 A27 2.09589 0.00000 0.00017 0.00014 0.00030 2.09619 A28 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A29 2.09598 -0.00009 -0.00001 -0.00027 -0.00030 2.09568 A30 2.09458 -0.00004 0.00010 0.00005 0.00013 2.09471 A31 2.07733 -0.00015 -0.00543 -0.00886 -0.01511 2.06222 A32 1.67693 0.00016 0.00281 0.00004 0.00229 1.67922 A33 1.88183 0.00014 0.00072 0.00071 0.00136 1.88319 A34 1.93755 -0.00041 -0.00493 -0.00590 -0.01068 1.92687 D1 -2.68149 0.00011 0.00968 0.02298 0.03277 -2.64872 D2 0.47562 0.00006 0.01133 0.02544 0.03684 0.51246 D3 -0.53791 0.00021 0.01028 0.02418 0.03461 -0.50330 D4 2.61920 0.00017 0.01192 0.02665 0.03868 2.65788 D5 1.54571 0.00022 0.00984 0.02722 0.03707 1.58278 D6 -1.58037 0.00018 0.01148 0.02968 0.04114 -1.53923 D7 0.91335 -0.00022 -0.01206 -0.01668 -0.02880 0.88455 D8 -1.08324 0.00012 -0.00804 -0.01049 -0.01851 -1.10175 D9 3.08079 -0.00014 -0.01135 -0.01626 -0.02766 3.05313 D10 1.08420 0.00020 -0.00733 -0.01007 -0.01737 1.06684 D11 -1.19645 -0.00014 -0.01230 -0.01716 -0.02943 -1.22589 D12 3.09014 0.00020 -0.00828 -0.01097 -0.01914 3.07100 D13 0.05181 -0.00010 0.01191 0.00195 0.01390 0.06571 D14 -3.12328 -0.00004 0.00444 0.00360 0.00802 -3.11526 D15 -3.10542 -0.00006 0.01025 -0.00054 0.00976 -3.09565 D16 0.00268 0.00001 0.00277 0.00110 0.00389 0.00656 D17 -0.02260 0.00003 -0.00363 -0.00234 -0.00595 -0.02854 D18 3.12351 -0.00003 -0.00247 -0.00386 -0.00631 3.11720 D19 3.13407 -0.00001 -0.00205 0.00003 -0.00204 3.13203 D20 -0.00301 -0.00007 -0.00089 -0.00148 -0.00240 -0.00541 D21 -2.11744 -0.00012 -0.03049 -0.03705 -0.06746 -2.18490 D22 -0.09183 -0.00007 -0.03225 -0.03805 -0.07033 -0.16216 D23 2.03488 -0.00003 -0.03154 -0.03703 -0.06876 1.96611 D24 1.05675 -0.00018 -0.02323 -0.03864 -0.06176 0.99499 D25 3.08236 -0.00013 -0.02499 -0.03964 -0.06463 3.01773 D26 -1.07412 -0.00009 -0.02427 -0.03863 -0.06306 -1.13718 D27 0.00127 0.00006 -0.00245 -0.00030 -0.00275 -0.00148 D28 -3.13286 -0.00008 -0.00095 -0.00316 -0.00410 -3.13697 D29 3.11181 0.00011 -0.00936 0.00119 -0.00821 3.10360 D30 -0.02232 -0.00003 -0.00786 -0.00166 -0.00956 -0.03189 D31 0.71439 -0.00010 0.02611 0.04215 0.06799 0.78239 D32 2.83044 0.00001 0.02473 0.04332 0.06782 2.89826 D33 -1.44292 -0.00017 0.02656 0.04394 0.07050 -1.37242 D34 -0.00061 0.00007 -0.00136 0.00104 -0.00031 -0.00092 D35 3.13973 0.00003 -0.00054 0.00028 -0.00025 3.13948 D36 -3.13769 0.00001 -0.00021 -0.00047 -0.00067 -3.13836 D37 0.00265 -0.00003 0.00062 -0.00123 -0.00061 0.00204 D38 -0.00491 -0.00006 0.00020 -0.00015 0.00004 -0.00488 D39 -3.14107 -0.00007 0.00038 -0.00145 -0.00107 3.14104 D40 3.12923 0.00008 -0.00130 0.00271 0.00139 3.13062 D41 -0.00693 0.00007 -0.00112 0.00141 0.00028 -0.00664 D42 0.00457 0.00000 0.00171 -0.00022 0.00149 0.00606 D43 -3.13578 0.00004 0.00089 0.00054 0.00144 -3.13434 D44 3.14073 0.00001 0.00153 0.00108 0.00260 -3.13986 D45 0.00039 0.00005 0.00070 0.00184 0.00254 0.00293 D46 -1.05567 0.00024 -0.00570 -0.01517 -0.02045 -1.07613 D47 0.89480 0.00036 -0.00492 -0.01595 -0.02078 0.87403 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.142135 0.001800 NO RMS Displacement 0.032394 0.001200 NO Predicted change in Energy=-2.703599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906630 1.060313 -0.085390 2 6 0 -5.219108 1.492998 -0.639193 3 6 0 -5.415155 2.765395 -1.199396 4 6 0 -4.320567 3.784428 -1.374452 5 1 0 -6.153577 -0.396431 -0.147632 6 1 0 -3.778178 -0.036401 -0.157157 7 6 0 -6.301725 0.594900 -0.572804 8 6 0 -6.688806 3.123409 -1.676451 9 1 0 -4.580184 4.753537 -0.895576 10 6 0 -7.755619 2.230339 -1.600959 11 6 0 -7.559150 0.958596 -1.049475 12 1 0 -6.843334 4.108697 -2.115815 13 1 0 -8.736961 2.518349 -1.972800 14 1 0 -8.387985 0.254810 -0.994471 15 8 0 -3.084538 3.455696 -0.740457 16 8 0 -2.501934 1.480347 -2.311794 17 16 0 -2.498958 1.881053 -0.905026 18 1 0 -3.853355 1.310455 0.994777 19 1 0 -4.111350 3.947685 -2.454599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488796 0.000000 3 C 2.534554 1.404014 0.000000 4 C 3.042010 2.568780 1.505721 0.000000 5 H 2.678572 2.164441 3.413007 4.727007 0.000000 6 H 1.106540 2.155853 3.408228 4.046569 2.402547 7 C 2.488104 1.408207 2.426865 3.839364 1.088786 8 C 3.811606 2.427787 1.406393 2.477237 3.874665 9 H 3.840570 3.332427 2.177657 1.111709 5.436649 10 C 4.298910 2.811147 2.434195 3.777046 3.402737 11 C 3.778982 2.435100 2.807795 4.310378 2.150593 12 H 4.694625 3.414733 2.164250 2.649363 4.964442 13 H 5.387048 3.899377 3.419588 4.633089 4.301285 14 H 4.643038 3.420689 3.896505 5.398748 2.476656 15 O 2.615877 2.901522 2.473645 1.427509 4.960779 16 O 2.665798 3.190735 3.372778 3.081367 4.641163 17 S 1.823996 2.760521 3.061523 2.676090 4.372279 18 H 1.110031 2.137396 3.061121 3.457177 3.083760 19 H 3.740586 3.247817 2.161771 1.112270 5.325799 6 7 8 9 10 6 H 0.000000 7 C 2.634311 0.000000 8 C 4.556798 2.785897 0.000000 9 H 4.912431 4.512444 2.777296 0.000000 10 C 4.800282 2.417762 1.393327 4.116731 0.000000 11 C 4.010236 1.393056 2.415991 4.826956 1.400024 12 H 5.514831 3.875693 1.089823 2.650783 2.150714 13 H 5.866246 3.404412 2.156122 4.841000 1.088232 14 H 4.694275 2.155445 3.403111 5.894716 2.161118 15 O 3.607786 4.308429 3.738616 1.986306 4.905198 16 O 2.927761 4.271594 4.542379 4.127780 5.354341 17 S 2.423292 4.028102 4.437721 3.547218 5.314020 18 H 1.773872 2.993969 4.296748 3.994562 4.776159 19 H 4.611094 4.424937 2.815711 1.816524 4.118091 11 12 13 14 15 11 C 0.000000 12 H 3.401855 0.000000 13 H 2.161620 2.476992 0.000000 14 H 1.088718 4.300676 2.490486 0.000000 15 O 5.133533 4.055437 5.860647 6.199738 0.000000 16 O 5.238425 5.078817 6.329923 6.154906 2.590469 17 S 5.145613 5.030111 6.360737 6.110099 1.688043 18 H 4.246844 5.142559 5.840816 5.063039 2.864293 19 H 4.774553 2.757614 4.865328 5.836001 2.057834 16 17 18 19 16 O 0.000000 17 S 1.462727 0.000000 18 H 3.576117 2.401921 0.000000 19 H 2.949299 3.044988 4.349683 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 -0.737992 -1.312782 -0.629527 2 6 0 0.547682 -0.643963 -0.288591 3 6 0 0.651544 0.747167 -0.129764 4 6 0 -0.519109 1.691275 -0.203431 5 1 0 1.623073 -2.522110 -0.258522 6 1 0 -0.773010 -2.347173 -0.238066 7 6 0 1.699129 -1.441896 -0.145346 8 6 0 1.902786 1.319581 0.161228 9 1 0 -0.353193 2.494688 -0.953696 10 6 0 3.037839 0.522651 0.295083 11 6 0 2.933724 -0.865343 0.144424 12 1 0 1.986062 2.398631 0.289408 13 1 0 4.001015 0.976540 0.519865 14 1 0 3.816496 -1.492914 0.254776 15 8 0 -1.739303 1.103734 -0.654767 16 8 0 -2.115544 -0.364138 1.446262 17 16 0 -2.187646 -0.392402 -0.014413 18 1 0 -0.839371 -1.393037 -1.732001 19 1 0 -0.713577 2.146907 0.792423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1157277 0.7474305 0.6256102 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 343.5681343453 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004526 0.001811 0.000188 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779522723996E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9977 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 0.000683299 -0.000172753 0.000166670 2 6 -0.000197947 -0.000369186 0.000374361 3 6 -0.000318971 0.001055037 -0.001127057 4 6 -0.000042629 -0.000132278 0.000710015 5 1 -0.000013050 0.000001087 0.000060352 6 1 0.000052520 -0.000095819 -0.000007579 7 6 0.000025910 -0.000276336 0.000169320 8 6 -0.000018967 0.000028987 -0.000214870 9 1 0.000062468 -0.000232665 -0.000237973 10 6 -0.000227306 0.000041971 0.000038269 11 6 -0.000283827 0.000005750 0.000076810 12 1 -0.000019827 0.000014675 0.000070048 13 1 -0.000036732 -0.000003857 -0.000013622 14 1 -0.000039854 -0.000037689 -0.000032050 15 8 0.000306187 0.000311361 -0.000721730 16 8 0.000012894 0.000099550 -0.000353515 17 16 0.000147366 -0.000051350 0.000872594 18 1 -0.000099300 -0.000235677 -0.000148499 19 1 0.000007767 0.000049192 0.000318455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127057 RMS 0.000327363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010829 RMS 0.000196393 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -3.56D-05 DEPred=-2.70D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 7.3700D-01 6.9836D-01 Trust test= 1.32D+00 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00257 0.01292 0.01614 0.01741 Eigenvalues --- 0.02016 0.02100 0.02119 0.02121 0.02138 Eigenvalues --- 0.02559 0.04121 0.05264 0.05965 0.06791 Eigenvalues --- 0.07144 0.10130 0.10855 0.12080 0.12286 Eigenvalues --- 0.14712 0.15990 0.16001 0.16003 0.16016 Eigenvalues --- 0.19526 0.21405 0.22000 0.22750 0.23110 Eigenvalues --- 0.24221 0.24677 0.31386 0.32542 0.32774 Eigenvalues --- 0.33194 0.33642 0.34846 0.34917 0.34992 Eigenvalues --- 0.35015 0.35180 0.38135 0.40732 0.41592 Eigenvalues --- 0.42679 0.44311 0.45837 0.46385 0.57680 Eigenvalues --- 0.92151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.10601940D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74810 0.89783 -0.92641 0.28047 Iteration 1 RMS(Cart)= 0.01515059 RMS(Int)= 0.00028464 Iteration 2 RMS(Cart)= 0.00015990 RMS(Int)= 0.00024952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81342 0.00083 0.00041 -0.00153 -0.00102 2.81240 R2 2.09106 0.00010 0.00044 0.00079 0.00123 2.09228 R3 3.44685 0.00015 -0.00188 -0.00190 -0.00363 3.44323 R4 2.09765 -0.00020 0.00123 -0.00034 0.00089 2.09855 R5 2.65320 0.00101 0.00082 0.00043 0.00105 2.65425 R6 2.66113 0.00033 0.00193 -0.00238 -0.00049 2.66064 R7 2.84540 0.00010 0.00143 0.00002 0.00127 2.84667 R8 2.65770 0.00022 0.00075 -0.00090 -0.00022 2.65747 R9 2.10083 -0.00032 0.00024 -0.00094 -0.00070 2.10012 R10 2.69760 0.00009 0.00188 -0.00072 0.00106 2.69866 R11 2.10189 -0.00030 0.00012 -0.00098 -0.00086 2.10102 R12 2.05751 0.00002 0.00033 -0.00048 -0.00015 2.05736 R13 2.63249 0.00038 0.00082 -0.00118 -0.00029 2.63220 R14 2.63301 0.00030 0.00068 -0.00073 0.00000 2.63301 R15 2.05947 -0.00001 0.00023 -0.00022 0.00001 2.05947 R16 2.64566 0.00024 0.00038 -0.00142 -0.00091 2.64475 R17 2.05646 0.00004 0.00015 -0.00021 -0.00006 2.05640 R18 2.05738 0.00005 0.00022 -0.00022 0.00000 2.05738 R19 3.18994 0.00009 0.00572 0.00067 0.00645 3.19639 R20 2.76415 0.00031 0.00001 -0.00015 -0.00014 2.76401 A1 1.94578 0.00005 -0.00007 -0.00279 -0.00270 1.94308 A2 1.96322 0.00006 0.00340 0.00488 0.00779 1.97101 A3 1.91643 -0.00010 0.00013 -0.00174 -0.00149 1.91494 A4 1.90418 0.00004 -0.00157 -0.00208 -0.00342 1.90076 A5 1.85551 -0.00006 0.00065 -0.00075 -0.00017 1.85535 A6 1.87427 0.00001 -0.00279 0.00234 -0.00040 1.87387 A7 2.13519 0.00001 0.00200 0.00113 0.00251 2.13770 A8 2.06560 0.00009 -0.00138 -0.00143 -0.00226 2.06334 A9 2.08224 -0.00010 -0.00064 0.00029 -0.00029 2.08195 A10 2.16303 -0.00044 0.00154 0.00006 0.00068 2.16370 A11 2.08575 -0.00005 -0.00002 -0.00063 -0.00048 2.08527 A12 2.03378 0.00049 -0.00174 0.00089 -0.00015 2.03363 A13 1.94993 -0.00002 -0.00066 -0.00232 -0.00263 1.94731 A14 2.00640 0.00043 -0.00156 0.00741 0.00466 2.01106 A15 1.92728 -0.00006 -0.00041 0.00007 -0.00015 1.92712 A16 1.78405 -0.00010 0.00034 -0.00030 0.00039 1.78443 A17 1.91165 -0.00006 0.00137 -0.00044 0.00085 1.91250 A18 1.87783 -0.00020 0.00117 -0.00473 -0.00317 1.87466 A19 2.08803 0.00001 0.00019 -0.00021 0.00004 2.08807 A20 2.10750 -0.00002 0.00038 0.00011 0.00035 2.10785 A21 2.08765 0.00001 -0.00057 0.00011 -0.00039 2.08726 A22 2.10813 0.00002 0.00052 0.00005 0.00039 2.10853 A23 2.08898 0.00000 -0.00027 0.00023 0.00005 2.08903 A24 2.08606 -0.00001 -0.00027 -0.00026 -0.00044 2.08562 A25 2.08993 0.00008 -0.00013 -0.00002 -0.00013 2.08980 A26 2.09706 -0.00003 -0.00013 -0.00014 -0.00028 2.09678 A27 2.09619 -0.00005 0.00026 0.00016 0.00042 2.09661 A28 2.09279 0.00008 -0.00010 0.00020 0.00013 2.09292 A29 2.09568 -0.00003 -0.00001 -0.00040 -0.00043 2.09525 A30 2.09471 -0.00005 0.00011 0.00020 0.00030 2.09501 A31 2.06222 0.00013 -0.00429 0.00605 0.00088 2.06310 A32 1.67922 0.00012 0.00371 0.00899 0.01203 1.69125 A33 1.88319 0.00003 0.00071 0.00095 0.00168 1.88487 A34 1.92687 -0.00026 -0.00541 -0.00686 -0.01212 1.91475 D1 -2.64872 0.00006 0.00780 0.01228 0.02020 -2.62852 D2 0.51246 0.00007 0.00906 0.01305 0.02220 0.53466 D3 -0.50330 0.00018 0.00818 0.01108 0.01943 -0.48387 D4 2.65788 0.00019 0.00944 0.01185 0.02143 2.67931 D5 1.58278 0.00016 0.00696 0.01601 0.02298 1.60576 D6 -1.53923 0.00017 0.00822 0.01678 0.02499 -1.51424 D7 0.88455 -0.00023 -0.01194 -0.01546 -0.02749 0.85706 D8 -1.10175 0.00000 -0.00777 -0.01188 -0.01965 -1.12140 D9 3.05313 -0.00010 -0.01081 -0.01716 -0.02805 3.02508 D10 1.06684 0.00013 -0.00664 -0.01358 -0.02021 1.04663 D11 -1.22589 -0.00015 -0.01234 -0.01786 -0.03017 -1.25606 D12 3.07100 0.00008 -0.00817 -0.01428 -0.02233 3.04867 D13 0.06571 -0.00010 0.01325 -0.01037 0.00292 0.06862 D14 -3.11526 0.00000 0.00484 -0.00028 0.00454 -3.11072 D15 -3.09565 -0.00011 0.01197 -0.01117 0.00087 -3.09478 D16 0.00656 -0.00001 0.00356 -0.00108 0.00250 0.00906 D17 -0.02854 0.00002 -0.00436 -0.00057 -0.00491 -0.03345 D18 3.11720 -0.00004 -0.00235 -0.00247 -0.00480 3.11240 D19 3.13203 0.00003 -0.00315 0.00016 -0.00300 3.12902 D20 -0.00541 -0.00003 -0.00114 -0.00173 -0.00290 -0.00831 D21 -2.18490 -0.00007 -0.02930 0.01366 -0.01555 -2.20046 D22 -0.16216 0.00007 -0.03037 0.01658 -0.01381 -0.17597 D23 1.96611 0.00007 -0.03030 0.01578 -0.01472 1.95139 D24 0.99499 -0.00015 -0.02113 0.00388 -0.01713 0.97787 D25 3.01773 -0.00001 -0.02221 0.00680 -0.01538 3.00235 D26 -1.13718 -0.00001 -0.02213 0.00600 -0.01629 -1.15347 D27 -0.00148 0.00005 -0.00300 0.00252 -0.00047 -0.00195 D28 -3.13697 -0.00004 -0.00121 -0.00120 -0.00240 -3.13936 D29 3.10360 0.00012 -0.01074 0.01186 0.00105 3.10465 D30 -0.03189 0.00002 -0.00895 0.00814 -0.00087 -0.03276 D31 0.78239 -0.00012 0.02194 -0.02695 -0.00532 0.77707 D32 2.89826 0.00002 0.02052 -0.02604 -0.00577 2.89249 D33 -1.37242 -0.00018 0.02263 -0.02851 -0.00588 -1.37831 D34 -0.00092 0.00004 -0.00190 0.00312 0.00123 0.00031 D35 3.13948 0.00002 -0.00066 0.00170 0.00105 3.14053 D36 -3.13836 -0.00002 0.00010 0.00123 0.00134 -3.13702 D37 0.00204 -0.00004 0.00135 -0.00019 0.00116 0.00319 D38 -0.00488 -0.00004 -0.00004 -0.00115 -0.00121 -0.00608 D39 3.14104 -0.00004 0.00051 -0.00280 -0.00229 3.13875 D40 3.13062 0.00005 -0.00183 0.00257 0.00071 3.13134 D41 -0.00664 0.00006 -0.00128 0.00093 -0.00037 -0.00702 D42 0.00606 -0.00001 0.00249 -0.00167 0.00083 0.00689 D43 -3.13434 0.00002 0.00125 -0.00025 0.00101 -3.13333 D44 -3.13986 -0.00001 0.00195 -0.00002 0.00191 -3.13795 D45 0.00293 0.00002 0.00070 0.00139 0.00209 0.00502 D46 -1.07613 0.00022 -0.00292 0.02657 0.02410 -1.05203 D47 0.87403 0.00024 -0.00185 0.02979 0.02796 0.90198 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.073743 0.001800 NO RMS Displacement 0.015134 0.001200 NO Predicted change in Energy=-3.819128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.908736 1.055613 -0.090988 2 6 0 -5.219832 1.491698 -0.643946 3 6 0 -5.416285 2.764497 -1.204480 4 6 0 -4.321087 3.782912 -1.384997 5 1 0 -6.154600 -0.396978 -0.151262 6 1 0 -3.777017 -0.039831 -0.183288 7 6 0 -6.303275 0.595285 -0.573867 8 6 0 -6.691853 3.124134 -1.674795 9 1 0 -4.587144 4.756055 -0.918869 10 6 0 -7.759922 2.233105 -1.593214 11 6 0 -7.562480 0.961228 -1.043616 12 1 0 -6.847738 4.110051 -2.112275 13 1 0 -8.743031 2.523810 -1.958131 14 1 0 -8.391826 0.258375 -0.984547 15 8 0 -3.084983 3.467627 -0.743101 16 8 0 -2.462911 1.493459 -2.287313 17 16 0 -2.493183 1.888958 -0.879474 18 1 0 -3.865261 1.284444 0.994813 19 1 0 -4.105947 3.933732 -2.465318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488256 0.000000 3 C 2.536307 1.404568 0.000000 4 C 3.046744 2.570323 1.506391 0.000000 5 H 2.675362 2.164169 3.413108 4.728145 0.000000 6 H 1.107189 2.153950 3.405039 4.043943 2.404471 7 C 2.485738 1.407948 2.426913 3.840308 1.088708 8 C 3.812212 2.427826 1.406274 2.477600 3.874018 9 H 3.852129 3.336451 2.176086 1.111337 5.440578 10 C 4.298233 2.811201 2.434364 3.777677 3.402002 11 C 3.777070 2.434982 2.807813 4.311041 2.150150 12 H 4.696054 3.414944 2.164178 2.649514 4.963801 13 H 5.386301 3.899394 3.419527 4.633294 4.300669 14 H 4.640272 3.420327 3.896519 5.399410 2.475687 15 O 2.630900 2.910620 2.478352 1.428071 4.970714 16 O 2.665701 3.209559 3.392710 3.083599 4.665301 17 S 1.822077 2.765484 3.068668 2.680270 4.377417 18 H 1.110503 2.136200 3.071339 3.480462 3.062964 19 H 3.736296 3.243712 2.161899 1.111812 5.320422 6 7 8 9 10 6 H 0.000000 7 C 2.633990 0.000000 8 C 4.553189 2.785338 0.000000 9 H 4.919137 4.513994 2.768463 0.000000 10 C 4.797672 2.417301 1.393327 4.109323 0.000000 11 C 4.008991 1.392902 2.415479 4.823785 1.399540 12 H 5.511065 3.875141 1.089827 2.636631 2.150449 13 H 5.863755 3.404087 2.155923 4.830568 1.088199 14 H 4.693336 2.155042 3.402781 5.891438 2.160864 15 O 3.618641 4.316989 3.741062 1.986814 4.909358 16 O 2.916294 4.300118 4.573644 4.126686 5.393253 17 S 2.419325 4.035318 4.448260 3.550559 5.326012 18 H 1.774659 2.979868 4.301265 4.029315 4.771397 19 H 4.594024 4.421659 2.822638 1.816390 4.123619 11 12 13 14 15 11 C 0.000000 12 H 3.401172 0.000000 13 H 2.161412 2.476299 0.000000 14 H 1.088717 4.300161 2.490663 0.000000 15 O 5.140071 4.055326 5.863497 6.206462 0.000000 16 O 5.275951 5.109198 6.372589 6.194728 2.582422 17 S 5.156103 5.041350 6.373943 6.120770 1.691456 18 H 4.234276 5.151041 5.835114 5.045837 2.897493 19 H 4.775420 2.770045 4.873158 5.836924 2.055640 16 17 18 19 16 O 0.000000 17 S 1.462650 0.000000 18 H 3.575279 2.400205 0.000000 19 H 2.947234 3.049100 4.364535 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 -0.732935 -1.318670 -0.611570 2 6 0 0.551638 -0.646057 -0.276354 3 6 0 0.656335 0.746085 -0.122111 4 6 0 -0.514668 1.691125 -0.191874 5 1 0 1.626956 -2.523873 -0.242839 6 1 0 -0.770398 -2.344721 -0.197224 7 6 0 1.703730 -1.443133 -0.136105 8 6 0 1.909667 1.318942 0.158249 9 1 0 -0.343227 2.500078 -0.934352 10 6 0 3.045687 0.522502 0.286712 11 6 0 2.940221 -0.865608 0.142695 12 1 0 1.994552 2.398537 0.280681 13 1 0 4.010597 0.977621 0.501172 14 1 0 3.823359 -1.493234 0.249734 15 8 0 -1.736988 1.112780 -0.651043 16 8 0 -2.150730 -0.357748 1.431087 17 16 0 -2.191321 -0.393739 -0.030557 18 1 0 -0.824458 -1.423830 -1.713288 19 1 0 -0.712546 2.137869 0.806820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1231956 0.7441027 0.6217590 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 343.3530108692 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000681 0.001260 0.000389 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779601948923E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9977 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 0.000839701 -0.000054128 0.000525880 2 6 -0.000318127 0.000430158 -0.000086199 3 6 0.000416704 0.000715201 -0.000727414 4 6 0.000271234 -0.000661430 0.000718819 5 1 -0.000018956 -0.000050698 0.000147786 6 1 0.000074293 -0.000080140 0.000078877 7 6 0.000030707 -0.000426205 0.000220344 8 6 0.000122424 0.000209904 -0.000163442 9 1 0.000222064 -0.000024187 -0.000156904 10 6 -0.000327150 0.000278106 -0.000039192 11 6 -0.000492604 -0.000286768 0.000049265 12 1 0.000014134 0.000024241 0.000004031 13 1 -0.000068665 -0.000025228 -0.000073686 14 1 -0.000089897 -0.000044703 -0.000032737 15 8 -0.000474847 -0.001399130 0.000174928 16 8 -0.000005478 -0.000513284 -0.000430497 17 16 0.000031343 0.002095561 0.000026218 18 1 -0.000088579 -0.000281297 -0.000250578 19 1 -0.000138301 0.000094028 0.000014501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095561 RMS 0.000453525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345356 RMS 0.000269663 Search for a local minimum. Step number 12 out of a maximum of 111 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 9 10 11 12 DE= -7.92D-06 DEPred=-3.82D-05 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.01D-01 DXMaxT set to 6.98D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00614 0.01480 0.01614 0.01748 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04384 0.05729 0.06372 0.06825 Eigenvalues --- 0.07162 0.10183 0.10920 0.12091 0.12314 Eigenvalues --- 0.14989 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19593 0.21498 0.22001 0.22759 0.23027 Eigenvalues --- 0.24185 0.24674 0.32165 0.32593 0.32812 Eigenvalues --- 0.33194 0.33626 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35930 0.38061 0.40370 0.41649 Eigenvalues --- 0.43845 0.45144 0.45845 0.46438 0.57428 Eigenvalues --- 0.92199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.32286226D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62864 0.79675 -0.41787 -0.36041 0.35288 Iteration 1 RMS(Cart)= 0.01078879 RMS(Int)= 0.00012586 Iteration 2 RMS(Cart)= 0.00009465 RMS(Int)= 0.00009975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81240 0.00103 0.00277 0.00018 0.00287 2.81527 R2 2.09228 0.00008 0.00025 0.00003 0.00029 2.09257 R3 3.44323 0.00023 0.00092 -0.00011 0.00069 3.44392 R4 2.09855 -0.00031 -0.00009 -0.00066 -0.00075 2.09780 R5 2.65425 0.00027 0.00001 0.00044 0.00052 2.65477 R6 2.66064 0.00067 0.00018 0.00069 0.00089 2.66152 R7 2.84667 -0.00061 -0.00149 0.00013 -0.00124 2.84543 R8 2.65747 0.00023 0.00031 -0.00014 0.00019 2.65766 R9 2.10012 -0.00014 0.00002 -0.00033 -0.00032 2.09981 R10 2.69866 -0.00058 -0.00205 -0.00003 -0.00200 2.69667 R11 2.10102 -0.00003 -0.00060 0.00091 0.00031 2.10133 R12 2.05736 0.00010 -0.00001 0.00019 0.00018 2.05754 R13 2.63220 0.00066 0.00030 0.00070 0.00098 2.63319 R14 2.63301 0.00044 -0.00007 0.00072 0.00064 2.63365 R15 2.05947 0.00002 0.00004 -0.00006 -0.00003 2.05945 R16 2.64475 0.00054 0.00092 -0.00003 0.00086 2.64561 R17 2.05640 0.00008 0.00003 0.00009 0.00012 2.05652 R18 2.05738 0.00010 0.00000 0.00014 0.00014 2.05752 R19 3.19639 -0.00135 -0.00175 -0.00077 -0.00253 3.19386 R20 2.76401 0.00055 0.00023 0.00056 0.00079 2.76480 A1 1.94308 0.00014 0.00073 -0.00144 -0.00071 1.94237 A2 1.97101 -0.00005 -0.00026 0.00272 0.00247 1.97347 A3 1.91494 -0.00009 -0.00050 -0.00093 -0.00146 1.91348 A4 1.90076 0.00001 0.00024 -0.00036 -0.00018 1.90059 A5 1.85535 -0.00011 -0.00070 -0.00062 -0.00132 1.85403 A6 1.87387 0.00010 0.00047 0.00052 0.00103 1.87490 A7 2.13770 -0.00026 -0.00076 0.00123 0.00063 2.13833 A8 2.06334 0.00027 0.00108 -0.00129 -0.00035 2.06298 A9 2.08195 -0.00001 -0.00032 0.00004 -0.00030 2.08165 A10 2.16370 -0.00033 -0.00184 -0.00066 -0.00206 2.16164 A11 2.08527 0.00011 0.00084 -0.00026 0.00053 2.08580 A12 2.03363 0.00023 0.00091 0.00095 0.00166 2.03529 A13 1.94731 0.00002 0.00244 0.00005 0.00231 1.94961 A14 2.01106 0.00039 -0.00266 -0.00084 -0.00299 2.00808 A15 1.92712 -0.00006 -0.00142 0.00077 -0.00070 1.92643 A16 1.78443 -0.00015 0.00045 -0.00092 -0.00059 1.78385 A17 1.91250 -0.00010 -0.00062 -0.00123 -0.00182 1.91068 A18 1.87466 -0.00012 0.00197 0.00205 0.00383 1.87849 A19 2.08807 0.00004 -0.00005 0.00006 -0.00001 2.08806 A20 2.10785 -0.00007 -0.00015 0.00011 -0.00001 2.10784 A21 2.08726 0.00003 0.00020 -0.00017 0.00002 2.08728 A22 2.10853 0.00004 -0.00057 0.00037 -0.00015 2.10838 A23 2.08903 -0.00004 0.00037 -0.00045 -0.00010 2.08893 A24 2.08562 0.00000 0.00020 0.00008 0.00025 2.08587 A25 2.08980 0.00002 0.00000 0.00005 0.00004 2.08984 A26 2.09678 0.00002 -0.00003 0.00027 0.00024 2.09702 A27 2.09661 -0.00004 0.00003 -0.00032 -0.00029 2.09632 A28 2.09292 -0.00008 0.00019 -0.00027 -0.00009 2.09283 A29 2.09525 0.00008 -0.00008 0.00036 0.00029 2.09554 A30 2.09501 0.00000 -0.00011 -0.00009 -0.00019 2.09481 A31 2.06310 0.00042 -0.00371 -0.00124 -0.00459 2.05852 A32 1.69125 -0.00022 -0.00489 0.00137 -0.00332 1.68793 A33 1.88487 -0.00018 -0.00047 -0.00034 -0.00087 1.88400 A34 1.91475 0.00034 0.00139 -0.00013 0.00121 1.91596 D1 -2.62852 -0.00004 0.00386 0.01174 0.01555 -2.61297 D2 0.53466 0.00004 0.00364 0.01296 0.01658 0.55125 D3 -0.48387 0.00004 0.00453 0.01217 0.01661 -0.46726 D4 2.67931 0.00012 0.00431 0.01340 0.01764 2.69696 D5 1.60576 0.00007 0.00460 0.01396 0.01851 1.62428 D6 -1.51424 0.00015 0.00438 0.01518 0.01954 -1.49469 D7 0.85706 -0.00003 0.00256 -0.00970 -0.00713 0.84992 D8 -1.12140 -0.00026 0.00314 -0.01002 -0.00687 -1.12827 D9 3.02508 0.00012 0.00351 -0.00993 -0.00644 3.01864 D10 1.04663 -0.00011 0.00409 -0.01025 -0.00618 1.04045 D11 -1.25606 0.00005 0.00306 -0.01057 -0.00754 -1.26360 D12 3.04867 -0.00019 0.00364 -0.01089 -0.00728 3.04139 D13 0.06862 -0.00007 -0.00364 -0.00257 -0.00626 0.06236 D14 -3.11072 0.00005 -0.00034 -0.00163 -0.00197 -3.11269 D15 -3.09478 -0.00015 -0.00341 -0.00382 -0.00730 -3.10209 D16 0.00906 -0.00002 -0.00012 -0.00289 -0.00301 0.00605 D17 -0.03345 0.00000 0.00055 0.00156 0.00210 -0.03136 D18 3.11240 -0.00006 0.00005 0.00129 0.00132 3.11371 D19 3.12902 0.00008 0.00033 0.00273 0.00308 3.13210 D20 -0.00831 0.00002 -0.00017 0.00246 0.00230 -0.00601 D21 -2.20046 0.00011 -0.00727 -0.00781 -0.01507 -2.21552 D22 -0.17597 0.00019 -0.00668 -0.00952 -0.01618 -0.19215 D23 1.95139 0.00027 -0.00715 -0.00681 -0.01384 1.93755 D24 0.97787 -0.00001 -0.01049 -0.00869 -0.01923 0.95864 D25 3.00235 0.00007 -0.00991 -0.01041 -0.02034 2.98201 D26 -1.15347 0.00015 -0.01038 -0.00770 -0.01800 -1.17147 D27 -0.00195 0.00001 0.00032 0.00120 0.00152 -0.00043 D28 -3.13936 -0.00002 -0.00177 0.00256 0.00079 -3.13857 D29 3.10465 0.00011 0.00340 0.00204 0.00543 3.11008 D30 -0.03276 0.00008 0.00130 0.00339 0.00470 -0.02806 D31 0.77707 0.00024 0.01648 0.01028 0.02699 0.80406 D32 2.89249 0.00038 0.01840 0.00926 0.02781 2.92030 D33 -1.37831 0.00015 0.01867 0.00827 0.02700 -1.35131 D34 0.00031 -0.00001 0.00027 -0.00031 -0.00004 0.00027 D35 3.14053 -0.00001 -0.00005 -0.00074 -0.00078 3.13975 D36 -3.13702 -0.00007 -0.00024 -0.00058 -0.00082 -3.13784 D37 0.00319 -0.00007 -0.00055 -0.00101 -0.00156 0.00163 D38 -0.00608 0.00001 -0.00022 0.00096 0.00074 -0.00534 D39 3.13875 0.00002 -0.00040 0.00117 0.00077 3.13952 D40 3.13134 0.00003 0.00187 -0.00040 0.00147 3.13281 D41 -0.00702 0.00005 0.00168 -0.00018 0.00150 -0.00552 D42 0.00689 -0.00001 -0.00008 -0.00141 -0.00148 0.00540 D43 -3.13333 -0.00001 0.00024 -0.00098 -0.00074 -3.13407 D44 -3.13795 -0.00002 0.00011 -0.00162 -0.00151 -3.13945 D45 0.00502 -0.00002 0.00043 -0.00119 -0.00077 0.00425 D46 -1.05203 -0.00017 -0.01369 -0.00087 -0.01461 -1.06664 D47 0.90198 -0.00037 -0.01601 -0.00069 -0.01667 0.88531 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.038055 0.001800 NO RMS Displacement 0.010792 0.001200 NO Predicted change in Energy=-1.750970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906674 1.051837 -0.097466 2 6 0 -5.220090 1.490442 -0.647005 3 6 0 -5.416566 2.762830 -1.209152 4 6 0 -4.320296 3.779556 -1.387192 5 1 0 -6.158035 -0.394447 -0.143805 6 1 0 -3.771705 -0.042146 -0.203236 7 6 0 -6.305677 0.596438 -0.570231 8 6 0 -6.692582 3.123602 -1.677671 9 1 0 -4.590661 4.758574 -0.936497 10 6 0 -7.762277 2.234459 -1.591173 11 6 0 -7.566008 0.963668 -1.037492 12 1 0 -6.847630 4.108872 -2.116869 13 1 0 -8.745693 2.525386 -1.955279 14 1 0 -8.396816 0.262809 -0.974055 15 8 0 -3.095395 3.469954 -0.723768 16 8 0 -2.450180 1.513597 -2.281576 17 16 0 -2.490266 1.898734 -0.870677 18 1 0 -3.867759 1.265403 0.991207 19 1 0 -4.092802 3.918607 -2.466731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489775 0.000000 3 C 2.538330 1.404843 0.000000 4 C 3.045477 2.568570 1.505735 0.000000 5 H 2.676287 2.164661 3.413670 4.727114 0.000000 6 H 1.107340 2.154896 3.403722 4.038331 2.412928 7 C 2.487190 1.408416 2.427343 3.839455 1.088802 8 C 3.814518 2.428522 1.406373 2.478386 3.874939 9 H 3.861569 3.340760 2.177029 1.111170 5.444139 10 C 4.300631 2.812068 2.434641 3.778382 3.402883 11 C 3.779173 2.435837 2.808301 4.311168 2.150707 12 H 4.698157 3.415489 2.164192 2.651094 4.964717 13 H 5.388778 3.900329 3.419967 4.634631 4.301492 14 H 4.642451 3.421349 3.897084 5.399649 2.476578 15 O 2.626351 2.904943 2.474562 1.427014 4.964849 16 O 2.665508 3.216328 3.392657 3.071128 4.686032 17 S 1.822443 2.769237 3.069928 2.674564 4.386291 18 H 1.110106 2.136161 3.079395 3.490350 3.047740 19 H 3.723766 3.237000 2.160943 1.111977 5.316353 6 7 8 9 10 6 H 0.000000 7 C 2.638843 0.000000 8 C 4.552740 2.786159 0.000000 9 H 4.924965 4.516505 2.764154 0.000000 10 C 4.799372 2.418082 1.393666 4.105961 0.000000 11 C 4.013027 1.393422 2.416199 4.823298 1.399998 12 H 5.509470 3.875952 1.089813 2.628555 2.150898 13 H 5.865359 3.404832 2.156431 4.825903 1.088264 14 H 4.698810 2.155747 3.403473 5.890682 2.161221 15 O 3.614304 4.311216 3.737600 1.985350 4.904960 16 O 2.913119 4.316798 4.577641 4.113487 5.405061 17 S 2.419623 4.042723 4.450955 3.548898 5.331597 18 H 1.773585 2.971372 4.307603 4.054735 4.772319 19 H 4.573191 4.419315 2.830814 1.815220 4.131345 11 12 13 14 15 11 C 0.000000 12 H 3.401975 0.000000 13 H 2.161702 2.477132 0.000000 14 H 1.088793 4.300954 2.490737 0.000000 15 O 5.134810 4.053174 5.859582 6.201088 0.000000 16 O 5.293569 5.108831 6.384644 6.215832 2.582712 17 S 5.163849 5.042254 6.379610 6.129785 1.690118 18 H 4.228914 5.159951 5.836402 5.037838 2.897884 19 H 4.778865 2.783466 4.883856 5.841017 2.057676 16 17 18 19 16 O 0.000000 17 S 1.463070 0.000000 18 H 3.575226 2.401085 0.000000 19 H 2.918315 3.032391 4.364341 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 -0.732887 -1.325356 -0.595357 2 6 0 0.553228 -0.648544 -0.267845 3 6 0 0.656463 0.744294 -0.116429 4 6 0 -0.516791 1.685228 -0.189629 5 1 0 1.633483 -2.524200 -0.240983 6 1 0 -0.771585 -2.344982 -0.165162 7 6 0 1.708221 -1.443285 -0.133622 8 6 0 1.909697 1.320168 0.158629 9 1 0 -0.342990 2.502562 -0.922062 10 6 0 3.048180 0.526001 0.282960 11 6 0 2.945249 -0.862781 0.139141 12 1 0 1.992639 2.400083 0.279451 13 1 0 4.013029 0.982985 0.494034 14 1 0 3.830459 -1.488264 0.242308 15 8 0 -1.728828 1.103735 -0.668380 16 8 0 -2.162547 -0.341450 1.427743 17 16 0 -2.194187 -0.392137 -0.034106 18 1 0 -0.819775 -1.449140 -1.695113 19 1 0 -0.725419 2.122521 0.811241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298928 0.7425771 0.6208995 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 343.3431808409 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002262 0.000524 -0.000047 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779875038727E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 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 0.000047308 -0.000207324 0.000129543 2 6 -0.000058972 0.000112192 0.000073854 3 6 -0.000059732 0.000268872 -0.000243149 4 6 -0.000158095 -0.000084995 0.000140958 5 1 -0.000022315 0.000029177 0.000062187 6 1 -0.000009037 0.000000675 -0.000034062 7 6 0.000023177 -0.000026250 0.000043997 8 6 0.000032014 -0.000121151 -0.000045352 9 1 0.000048900 0.000027394 -0.000065087 10 6 0.000013254 0.000017599 0.000067589 11 6 -0.000019140 0.000018571 -0.000030128 12 1 0.000001615 -0.000009243 0.000008427 13 1 0.000002851 -0.000014617 -0.000028857 14 1 -0.000003807 0.000008619 0.000004731 15 8 0.000179161 -0.000727130 0.000047030 16 8 0.000010800 -0.000314910 -0.000272818 17 16 -0.000030401 0.001073028 0.000258232 18 1 -0.000000781 -0.000138609 -0.000132341 19 1 0.000003202 0.000088100 0.000015249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073028 RMS 0.000201478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580094 RMS 0.000092405 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -2.73D-05 DEPred=-1.75D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.1745D+00 2.4983D-01 Trust test= 1.56D+00 RLast= 8.33D-02 DXMaxT set to 6.98D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00405 0.01264 0.01614 0.01759 Eigenvalues --- 0.01997 0.02095 0.02119 0.02121 0.02132 Eigenvalues --- 0.02507 0.04357 0.05751 0.06239 0.06673 Eigenvalues --- 0.07075 0.10156 0.10980 0.12016 0.12276 Eigenvalues --- 0.14569 0.15996 0.16002 0.16003 0.16023 Eigenvalues --- 0.19493 0.21376 0.22002 0.22493 0.22775 Eigenvalues --- 0.23964 0.24660 0.31978 0.32209 0.32633 Eigenvalues --- 0.33012 0.33200 0.34153 0.34864 0.34935 Eigenvalues --- 0.34999 0.35046 0.37340 0.40526 0.41670 Eigenvalues --- 0.43818 0.45722 0.45845 0.46437 0.58548 Eigenvalues --- 0.91455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66597433D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65461 -0.38426 -0.24185 -0.12548 0.09698 Iteration 1 RMS(Cart)= 0.01329390 RMS(Int)= 0.00010582 Iteration 2 RMS(Cart)= 0.00012052 RMS(Int)= 0.00004167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81527 0.00014 0.00179 -0.00008 0.00166 2.81692 R2 2.09257 0.00000 0.00047 0.00014 0.00061 2.09318 R3 3.44392 0.00014 -0.00012 0.00004 -0.00015 3.44377 R4 2.09780 -0.00016 -0.00047 -0.00017 -0.00065 2.09715 R5 2.65477 0.00011 0.00059 -0.00013 0.00049 2.65526 R6 2.66152 0.00001 0.00020 -0.00026 -0.00006 2.66146 R7 2.84543 -0.00011 -0.00084 -0.00038 -0.00115 2.84428 R8 2.65766 -0.00006 -0.00001 -0.00042 -0.00042 2.65724 R9 2.09981 -0.00001 -0.00043 0.00022 -0.00021 2.09960 R10 2.69667 0.00011 -0.00140 0.00036 -0.00099 2.69568 R11 2.10133 0.00000 -0.00014 0.00015 0.00001 2.10134 R12 2.05754 -0.00001 0.00003 -0.00006 -0.00003 2.05751 R13 2.63319 0.00002 0.00052 -0.00030 0.00020 2.63339 R14 2.63365 -0.00002 0.00035 -0.00033 0.00001 2.63366 R15 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R16 2.64561 -0.00002 0.00035 -0.00046 -0.00012 2.64549 R17 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R18 2.05752 0.00000 0.00007 -0.00008 -0.00001 2.05751 R19 3.19386 -0.00058 -0.00113 -0.00102 -0.00215 3.19171 R20 2.76480 0.00035 0.00045 0.00039 0.00085 2.76565 A1 1.94237 0.00005 -0.00104 -0.00106 -0.00207 1.94030 A2 1.97347 -0.00005 0.00295 0.00156 0.00447 1.97795 A3 1.91348 -0.00002 -0.00129 0.00048 -0.00083 1.91265 A4 1.90059 0.00004 -0.00079 -0.00068 -0.00147 1.89912 A5 1.85403 -0.00003 -0.00109 -0.00009 -0.00118 1.85285 A6 1.87490 0.00001 0.00108 -0.00028 0.00082 1.87571 A7 2.13833 0.00004 0.00060 0.00162 0.00225 2.14058 A8 2.06298 -0.00004 -0.00042 -0.00139 -0.00186 2.06113 A9 2.08165 0.00000 -0.00019 -0.00020 -0.00037 2.08128 A10 2.16164 -0.00013 -0.00155 -0.00007 -0.00147 2.16017 A11 2.08580 -0.00003 0.00026 -0.00005 0.00017 2.08597 A12 2.03529 0.00015 0.00142 0.00011 0.00142 2.03671 A13 1.94961 0.00003 0.00090 0.00030 0.00113 1.95074 A14 2.00808 0.00002 -0.00023 -0.00132 -0.00130 2.00677 A15 1.92643 0.00006 -0.00048 0.00079 0.00029 1.92671 A16 1.78385 0.00002 -0.00021 0.00031 0.00005 1.78389 A17 1.91068 -0.00008 -0.00125 -0.00048 -0.00172 1.90896 A18 1.87849 -0.00007 0.00122 0.00035 0.00148 1.87997 A19 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A20 2.10784 -0.00002 0.00001 0.00018 0.00020 2.10804 A21 2.08728 0.00000 0.00001 -0.00021 -0.00020 2.08708 A22 2.10838 0.00002 -0.00011 0.00019 0.00011 2.10849 A23 2.08893 -0.00001 0.00002 -0.00005 -0.00004 2.08888 A24 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A25 2.08984 0.00002 0.00002 -0.00008 -0.00006 2.08979 A26 2.09702 -0.00001 0.00009 -0.00004 0.00005 2.09707 A27 2.09632 -0.00001 -0.00011 0.00012 0.00001 2.09633 A28 2.09283 0.00000 0.00001 -0.00004 -0.00004 2.09279 A29 2.09554 0.00001 0.00006 -0.00003 0.00003 2.09557 A30 2.09481 -0.00001 -0.00007 0.00007 0.00001 2.09482 A31 2.05852 0.00017 -0.00160 0.00027 -0.00120 2.05732 A32 1.68793 -0.00002 0.00033 0.00144 0.00180 1.68973 A33 1.88400 -0.00016 -0.00029 -0.00119 -0.00147 1.88253 A34 1.91596 0.00015 -0.00139 0.00097 -0.00044 1.91552 D1 -2.61297 0.00001 0.01383 0.01073 0.02456 -2.58841 D2 0.55125 0.00003 0.01467 0.00914 0.02382 0.57507 D3 -0.46726 0.00007 0.01419 0.01019 0.02436 -0.44290 D4 2.69696 0.00009 0.01503 0.00860 0.02362 2.72058 D5 1.62428 0.00004 0.01660 0.01118 0.02776 1.65204 D6 -1.49469 0.00006 0.01744 0.00960 0.02702 -1.46767 D7 0.84992 -0.00006 -0.00946 -0.00860 -0.01808 0.83184 D8 -1.12827 -0.00017 -0.00801 -0.00992 -0.01793 -1.14620 D9 3.01864 0.00000 -0.00931 -0.00938 -0.01871 2.99993 D10 1.04045 -0.00011 -0.00786 -0.01070 -0.01856 1.02188 D11 -1.26360 -0.00001 -0.01041 -0.00998 -0.02041 -1.28401 D12 3.04139 -0.00012 -0.00896 -0.01129 -0.02026 3.02114 D13 0.06236 -0.00003 -0.00647 -0.00320 -0.00967 0.05270 D14 -3.11269 -0.00001 -0.00112 -0.00377 -0.00488 -3.11757 D15 -3.10209 -0.00005 -0.00733 -0.00161 -0.00894 -3.11102 D16 0.00605 -0.00003 -0.00197 -0.00218 -0.00415 0.00190 D17 -0.03136 0.00003 0.00091 0.00320 0.00410 -0.02726 D18 3.11371 0.00000 0.00009 0.00301 0.00309 3.11680 D19 3.13210 0.00005 0.00171 0.00164 0.00335 3.13545 D20 -0.00601 0.00002 0.00089 0.00145 0.00234 -0.00367 D21 -2.21552 0.00003 -0.00709 -0.00481 -0.01191 -2.22743 D22 -0.19215 0.00010 -0.00686 -0.00508 -0.01192 -0.20407 D23 1.93755 0.00007 -0.00578 -0.00496 -0.01069 1.92686 D24 0.95864 0.00001 -0.01228 -0.00425 -0.01655 0.94209 D25 2.98201 0.00008 -0.01205 -0.00452 -0.01656 2.96545 D26 -1.17147 0.00005 -0.01097 -0.00440 -0.01533 -1.18680 D27 -0.00043 0.00002 0.00151 0.00155 0.00305 0.00262 D28 -3.13857 0.00000 -0.00002 0.00111 0.00108 -3.13749 D29 3.11008 0.00003 0.00642 0.00102 0.00745 3.11753 D30 -0.02806 0.00002 0.00490 0.00057 0.00548 -0.02258 D31 0.80406 0.00004 0.01051 0.00573 0.01632 0.82037 D32 2.92030 0.00011 0.01136 0.00560 0.01703 2.93734 D33 -1.35131 0.00000 0.01035 0.00534 0.01570 -1.33560 D34 0.00027 0.00000 0.00070 -0.00004 0.00065 0.00093 D35 3.13975 0.00000 -0.00007 0.00035 0.00028 3.14003 D36 -3.13784 -0.00003 -0.00012 -0.00023 -0.00036 -3.13820 D37 0.00163 -0.00002 -0.00089 0.00016 -0.00073 0.00090 D38 -0.00534 0.00000 0.00008 -0.00015 -0.00006 -0.00539 D39 3.13952 0.00001 -0.00028 -0.00004 -0.00032 3.13920 D40 3.13281 0.00001 0.00161 0.00030 0.00191 3.13472 D41 -0.00552 0.00002 0.00124 0.00040 0.00165 -0.00387 D42 0.00540 -0.00001 -0.00119 -0.00061 -0.00180 0.00360 D43 -3.13407 -0.00001 -0.00042 -0.00101 -0.00143 -3.13550 D44 -3.13945 -0.00001 -0.00082 -0.00072 -0.00154 -3.14099 D45 0.00425 -0.00002 -0.00005 -0.00111 -0.00117 0.00309 D46 -1.06664 -0.00002 -0.00193 0.00055 -0.00142 -1.06805 D47 0.88531 -0.00017 -0.00249 0.00014 -0.00237 0.88294 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.057446 0.001800 NO RMS Displacement 0.013291 0.001200 NO Predicted change in Energy=-9.200654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.905722 1.046561 -0.106098 2 6 0 -5.220769 1.490151 -0.650084 3 6 0 -5.417418 2.761590 -1.214956 4 6 0 -4.320976 3.777614 -1.390796 5 1 0 -6.161681 -0.389656 -0.133748 6 1 0 -3.767731 -0.045048 -0.233635 7 6 0 -6.308257 0.599258 -0.565045 8 6 0 -6.693701 3.122242 -1.682166 9 1 0 -4.596526 4.761088 -0.953418 10 6 0 -7.764882 2.235586 -1.588684 11 6 0 -7.569640 0.967271 -1.029157 12 1 0 -6.848400 4.106232 -2.124263 13 1 0 -8.748690 2.526624 -1.951653 14 1 0 -8.401891 0.268775 -0.959000 15 8 0 -3.104419 3.474953 -0.710161 16 8 0 -2.425734 1.531276 -2.267955 17 16 0 -2.486507 1.909800 -0.855542 18 1 0 -3.871990 1.236562 0.986760 19 1 0 -4.082179 3.907296 -2.469066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490652 0.000000 3 C 2.540889 1.405101 0.000000 4 C 3.046561 2.567249 1.505128 0.000000 5 H 2.674479 2.164622 3.413691 4.725939 0.000000 6 H 1.107663 2.154434 3.400246 4.032102 2.420687 7 C 2.486541 1.408386 2.427273 3.838371 1.088785 8 C 3.816448 2.428672 1.406149 2.478756 3.874800 9 H 3.872063 3.343759 2.177213 1.111058 5.445340 10 C 4.301739 2.812322 2.434531 3.778558 3.402791 11 C 3.779236 2.436041 2.808231 4.310757 2.150664 12 H 4.700419 3.415592 2.163935 2.652139 4.964549 13 H 5.389898 3.900588 3.419840 4.635104 4.301404 14 H 4.641975 3.421509 3.897014 5.399284 2.476512 15 O 2.627559 2.902066 2.472583 1.426491 4.961280 16 O 2.664383 3.229771 3.401860 3.067146 4.711912 17 S 1.822366 2.773897 3.073266 2.672171 4.394927 18 H 1.109764 2.136064 3.092185 3.508746 3.023708 19 H 3.714641 3.232286 2.160623 1.111983 5.314304 6 7 8 9 10 6 H 0.000000 7 C 2.641824 0.000000 8 C 4.548766 2.786032 0.000000 9 H 4.929902 4.516822 2.759535 0.000000 10 C 4.797360 2.418090 1.393674 4.101244 0.000000 11 C 4.013995 1.393528 2.416111 4.820601 1.399933 12 H 5.504373 3.875795 1.089779 2.621193 2.150838 13 H 5.863023 3.404869 2.156471 4.819727 1.088269 14 H 4.701072 2.155858 3.403404 5.887419 2.161163 15 O 3.613512 4.307581 3.735257 1.984868 4.901810 16 O 2.902450 4.340800 4.592370 4.107558 5.428071 17 S 2.418623 4.050639 4.455761 3.548465 5.338995 18 H 1.772783 2.957981 4.317523 4.087973 4.773422 19 H 4.551599 4.418577 2.838233 1.814029 4.139080 11 12 13 14 15 11 C 0.000000 12 H 3.401841 0.000000 13 H 2.161652 2.477107 0.000000 14 H 1.088788 4.300843 2.490685 0.000000 15 O 5.131123 4.051616 5.856486 6.197153 0.000000 16 O 5.320948 5.119670 6.408630 6.246737 2.581708 17 S 5.172692 5.045798 6.387243 6.139661 1.688980 18 H 4.220077 5.174213 5.837870 5.024201 2.911889 19 H 4.783248 2.794717 4.893904 5.846284 2.058320 16 17 18 19 16 O 0.000000 17 S 1.463519 0.000000 18 H 3.573749 2.401434 0.000000 19 H 2.903399 3.023180 4.372611 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 -0.731297 -1.332602 -0.574590 2 6 0 0.555789 -0.650471 -0.258124 3 6 0 0.658558 0.742933 -0.109212 4 6 0 -0.515629 1.681413 -0.186345 5 1 0 1.639550 -2.524161 -0.239762 6 1 0 -0.771318 -2.342032 -0.120313 7 6 0 1.712903 -1.443280 -0.131279 8 6 0 1.911969 1.320233 0.160861 9 1 0 -0.338173 2.504737 -0.910981 10 6 0 3.052239 0.527709 0.279261 11 6 0 2.950755 -0.861009 0.134438 12 1 0 1.994143 2.400284 0.280675 13 1 0 4.017377 0.985956 0.486252 14 1 0 3.837580 -1.485149 0.231651 15 8 0 -1.720635 1.099291 -0.680280 16 8 0 -2.185098 -0.328701 1.419798 17 16 0 -2.197425 -0.390140 -0.042378 18 1 0 -0.812421 -1.483870 -1.670999 19 1 0 -0.733788 2.112206 0.815319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375505 0.7403362 0.6190260 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 343.2723973466 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001861 0.000888 0.000176 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779992492662E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 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 -0.000396219 -0.000231313 -0.000017024 2 6 0.000321066 0.000101505 0.000016329 3 6 -0.000041028 -0.000185944 0.000277134 4 6 -0.000215879 0.000262853 -0.000383276 5 1 -0.000013583 -0.000001060 0.000020246 6 1 -0.000037812 0.000031280 -0.000089162 7 6 -0.000039301 -0.000013471 0.000042247 8 6 -0.000043710 -0.000007965 0.000038487 9 1 -0.000014575 0.000060064 0.000040759 10 6 -0.000008936 -0.000057689 -0.000001658 11 6 0.000044745 0.000001551 -0.000055070 12 1 0.000005641 0.000007954 -0.000032488 13 1 0.000004264 -0.000006475 -0.000021859 14 1 0.000001652 0.000005899 0.000016418 15 8 0.000378727 -0.000399326 0.000218034 16 8 0.000001865 -0.000218851 -0.000061508 17 16 -0.000055314 0.000596209 0.000077257 18 1 0.000060026 -0.000011838 -0.000019249 19 1 0.000048372 0.000066617 -0.000065617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596209 RMS 0.000163071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381274 RMS 0.000079909 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.17D-05 DEPred=-9.20D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 1.1745D+00 2.7534D-01 Trust test= 1.28D+00 RLast= 9.18D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00331 0.01355 0.01613 0.01759 Eigenvalues --- 0.01987 0.02088 0.02118 0.02122 0.02136 Eigenvalues --- 0.02579 0.04396 0.05754 0.06144 0.06765 Eigenvalues --- 0.07128 0.10238 0.11007 0.12004 0.12270 Eigenvalues --- 0.14400 0.15997 0.16002 0.16004 0.16025 Eigenvalues --- 0.19536 0.21757 0.22002 0.22566 0.22829 Eigenvalues --- 0.24256 0.24646 0.32031 0.32316 0.32713 Eigenvalues --- 0.32965 0.33202 0.34341 0.34874 0.34933 Eigenvalues --- 0.34999 0.35046 0.37835 0.41575 0.41693 Eigenvalues --- 0.44534 0.45844 0.46394 0.47532 0.62246 Eigenvalues --- 0.91227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.28558141D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55936 -0.68292 0.10794 0.09518 -0.07956 Iteration 1 RMS(Cart)= 0.01206830 RMS(Int)= 0.00009906 Iteration 2 RMS(Cart)= 0.00010584 RMS(Int)= 0.00005184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81692 -0.00031 0.00064 -0.00026 0.00038 2.81730 R2 2.09318 -0.00003 0.00038 0.00013 0.00051 2.09369 R3 3.44377 0.00011 -0.00034 0.00028 -0.00005 3.44372 R4 2.09715 -0.00002 -0.00020 0.00005 -0.00015 2.09700 R5 2.65526 -0.00003 0.00013 0.00001 0.00010 2.65535 R6 2.66146 0.00004 -0.00019 0.00061 0.00041 2.66187 R7 2.84428 0.00022 -0.00047 0.00042 -0.00006 2.84422 R8 2.65724 0.00005 -0.00027 0.00037 0.00008 2.65732 R9 2.09960 0.00007 -0.00011 0.00007 -0.00004 2.09956 R10 2.69568 0.00038 -0.00046 0.00050 0.00004 2.69572 R11 2.10134 0.00008 -0.00004 0.00016 0.00011 2.10145 R12 2.05751 0.00001 -0.00006 0.00013 0.00007 2.05758 R13 2.63339 -0.00005 -0.00007 0.00030 0.00025 2.63363 R14 2.63366 0.00002 -0.00013 0.00037 0.00026 2.63392 R15 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R16 2.64549 -0.00005 -0.00019 0.00024 0.00008 2.64557 R17 2.05653 0.00000 -0.00002 0.00008 0.00005 2.05658 R18 2.05751 0.00000 -0.00004 0.00008 0.00005 2.05756 R19 3.19171 -0.00023 -0.00043 -0.00037 -0.00077 3.19094 R20 2.76565 0.00012 0.00044 0.00018 0.00062 2.76627 A1 1.94030 0.00000 -0.00126 -0.00081 -0.00202 1.93827 A2 1.97795 -0.00005 0.00282 0.00096 0.00361 1.98156 A3 1.91265 0.00004 -0.00054 0.00050 -0.00001 1.91265 A4 1.89912 0.00004 -0.00092 -0.00057 -0.00141 1.89771 A5 1.85285 0.00002 -0.00051 0.00029 -0.00024 1.85261 A6 1.87571 -0.00004 0.00026 -0.00041 -0.00012 1.87559 A7 2.14058 0.00011 0.00142 0.00100 0.00226 2.14284 A8 2.06113 -0.00013 -0.00120 -0.00085 -0.00191 2.05921 A9 2.08128 0.00002 -0.00022 -0.00015 -0.00035 2.08093 A10 2.16017 0.00007 -0.00063 0.00015 -0.00065 2.15952 A11 2.08597 -0.00005 0.00008 0.00000 0.00012 2.08609 A12 2.03671 -0.00002 0.00058 -0.00018 0.00055 2.03726 A13 1.95074 0.00005 0.00061 0.00018 0.00085 1.95159 A14 2.00677 -0.00021 -0.00088 -0.00144 -0.00253 2.00425 A15 1.92671 0.00010 0.00007 0.00074 0.00084 1.92755 A16 1.78389 0.00007 0.00003 -0.00033 -0.00024 1.78365 A17 1.90896 -0.00004 -0.00069 0.00005 -0.00065 1.90831 A18 1.87997 0.00003 0.00085 0.00078 0.00170 1.88167 A19 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A20 2.10804 0.00001 0.00014 0.00017 0.00028 2.10832 A21 2.08708 -0.00002 -0.00012 -0.00020 -0.00030 2.08678 A22 2.10849 0.00002 0.00006 0.00017 0.00019 2.10868 A23 2.08888 -0.00001 0.00000 -0.00011 -0.00009 2.08879 A24 2.08581 -0.00001 -0.00006 -0.00005 -0.00009 2.08572 A25 2.08979 0.00000 -0.00006 -0.00010 -0.00015 2.08963 A26 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A27 2.09633 0.00000 0.00006 0.00007 0.00013 2.09645 A28 2.09279 0.00000 0.00000 -0.00008 -0.00008 2.09272 A29 2.09557 -0.00001 -0.00003 0.00002 -0.00002 2.09555 A30 2.09482 0.00000 0.00003 0.00006 0.00009 2.09491 A31 2.05732 0.00000 -0.00132 -0.00048 -0.00194 2.05538 A32 1.68973 0.00010 0.00141 0.00129 0.00253 1.69226 A33 1.88253 -0.00017 -0.00063 -0.00100 -0.00164 1.88089 A34 1.91552 0.00011 -0.00106 0.00051 -0.00051 1.91502 D1 -2.58841 0.00003 0.01410 0.00705 0.02119 -2.56722 D2 0.57507 0.00003 0.01386 0.00702 0.02091 0.59597 D3 -0.44290 0.00005 0.01402 0.00640 0.02046 -0.42244 D4 2.72058 0.00004 0.01378 0.00637 0.02017 2.74075 D5 1.65204 -0.00001 0.01583 0.00687 0.02269 1.67473 D6 -1.46767 -0.00002 0.01558 0.00684 0.02241 -1.44526 D7 0.83184 0.00000 -0.01109 -0.00610 -0.01721 0.81463 D8 -1.14620 -0.00012 -0.01035 -0.00690 -0.01724 -1.16344 D9 2.99993 -0.00001 -0.01143 -0.00690 -0.01836 2.98157 D10 1.02188 -0.00012 -0.01069 -0.00770 -0.01838 1.00350 D11 -1.28401 0.00001 -0.01235 -0.00705 -0.01940 -1.30341 D12 3.02114 -0.00010 -0.01161 -0.00785 -0.01943 3.00171 D13 0.05270 0.00004 -0.00357 0.00046 -0.00310 0.04960 D14 -3.11757 -0.00001 -0.00192 -0.00078 -0.00270 -3.12027 D15 -3.11102 0.00004 -0.00333 0.00048 -0.00283 -3.11385 D16 0.00190 -0.00001 -0.00168 -0.00076 -0.00243 -0.00053 D17 -0.02726 0.00002 0.00164 0.00077 0.00240 -0.02485 D18 3.11680 0.00003 0.00114 0.00144 0.00257 3.11938 D19 3.13545 0.00002 0.00138 0.00072 0.00210 3.13755 D20 -0.00367 0.00003 0.00088 0.00139 0.00227 -0.00141 D21 -2.22743 0.00002 -0.00992 -0.00568 -0.01559 -2.24302 D22 -0.20407 0.00000 -0.01005 -0.00695 -0.01699 -0.22106 D23 1.92686 -0.00004 -0.00951 -0.00640 -0.01594 1.91093 D24 0.94209 0.00007 -0.01153 -0.00447 -0.01598 0.92611 D25 2.96545 0.00005 -0.01165 -0.00574 -0.01738 2.94807 D26 -1.18680 0.00001 -0.01111 -0.00519 -0.01632 -1.20312 D27 0.00262 -0.00001 0.00131 -0.00051 0.00080 0.00342 D28 -3.13749 0.00003 0.00022 0.00089 0.00111 -3.13638 D29 3.11753 -0.00006 0.00283 -0.00166 0.00115 3.11869 D30 -0.02258 -0.00002 0.00174 -0.00026 0.00147 -0.02111 D31 0.82037 -0.00002 0.01128 0.00603 0.01727 0.83764 D32 2.93734 -0.00003 0.01158 0.00525 0.01679 2.95413 D33 -1.33560 -0.00003 0.01115 0.00546 0.01661 -1.31899 D34 0.00093 -0.00002 0.00033 -0.00075 -0.00042 0.00050 D35 3.14003 -0.00001 0.00022 -0.00064 -0.00042 3.13961 D36 -3.13820 -0.00001 -0.00017 -0.00008 -0.00026 -3.13846 D37 0.00090 0.00000 -0.00028 0.00003 -0.00025 0.00065 D38 -0.00539 0.00002 -0.00010 0.00116 0.00106 -0.00434 D39 3.13920 0.00003 -0.00032 0.00108 0.00076 3.13996 D40 3.13472 -0.00002 0.00099 -0.00024 0.00074 3.13546 D41 -0.00387 -0.00002 0.00077 -0.00032 0.00044 -0.00343 D42 0.00360 -0.00001 -0.00072 -0.00053 -0.00124 0.00236 D43 -3.13550 -0.00002 -0.00061 -0.00064 -0.00124 -3.13675 D44 -3.14099 -0.00001 -0.00050 -0.00045 -0.00095 3.14125 D45 0.00309 -0.00002 -0.00039 -0.00056 -0.00095 0.00214 D46 -1.06805 -0.00002 -0.00099 -0.00014 -0.00103 -1.06908 D47 0.88294 -0.00013 -0.00135 -0.00054 -0.00187 0.88108 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.051071 0.001800 NO RMS Displacement 0.012066 0.001200 NO Predicted change in Energy=-3.624465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.905583 1.042064 -0.112920 2 6 0 -5.221239 1.490165 -0.652264 3 6 0 -5.418405 2.761221 -1.217944 4 6 0 -4.321240 3.775968 -1.396343 5 1 0 -6.164071 -0.386692 -0.127759 6 1 0 -3.764873 -0.046920 -0.260660 7 6 0 -6.310187 0.601286 -0.561444 8 6 0 -6.695496 3.122332 -1.682720 9 1 0 -4.600586 4.764768 -0.973676 10 6 0 -7.767558 2.236948 -1.585311 11 6 0 -7.572514 0.969799 -1.022975 12 1 0 -6.850153 4.105688 -2.126356 13 1 0 -8.751756 2.528225 -1.947118 14 1 0 -8.405505 0.272587 -0.948578 15 8 0 -3.112631 3.480532 -0.698544 16 8 0 -2.403533 1.546093 -2.253385 17 16 0 -2.483851 1.919827 -0.840331 18 1 0 -3.875893 1.211137 0.983409 19 1 0 -4.072038 3.893146 -2.473749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490851 0.000000 3 C 2.542678 1.405152 0.000000 4 C 3.048635 2.566816 1.505094 0.000000 5 H 2.672514 2.164863 3.413778 4.725788 0.000000 6 H 1.107932 2.153367 3.396501 4.026636 2.426779 7 C 2.485474 1.408603 2.427259 3.838173 1.088822 8 C 3.817774 2.428835 1.406193 2.479182 3.874734 9 H 3.883614 3.348364 2.177773 1.111038 5.449551 10 C 4.302387 2.812828 2.434818 3.779074 3.402810 11 C 3.778864 2.436535 2.808450 4.311006 2.150627 12 H 4.702149 3.415738 2.163956 2.652740 4.964532 13 H 5.390580 3.901124 3.420118 4.635697 4.301503 14 H 4.641091 3.421966 3.897259 5.399574 2.476373 15 O 2.630181 2.899988 2.470583 1.426514 4.959083 16 O 2.663041 3.241324 3.411471 3.063408 4.732398 17 S 1.822337 2.777277 3.076060 2.670283 4.401341 18 H 1.109687 2.136174 3.102911 3.527026 3.003916 19 H 3.705387 3.226885 2.161251 1.112042 5.310112 6 7 8 9 10 6 H 0.000000 7 C 2.643722 0.000000 8 C 4.544773 2.785928 0.000000 9 H 4.935499 4.519652 2.754813 0.000000 10 C 4.795023 2.418186 1.393811 4.098010 0.000000 11 C 4.014097 1.393659 2.416158 4.820434 1.399975 12 H 5.499448 3.875738 1.089826 2.612204 2.150942 13 H 5.860419 3.405062 2.156634 4.814761 1.088298 14 H 4.702211 2.155986 3.403548 5.887083 2.161277 15 O 3.613874 4.305022 3.732805 1.984683 4.899102 16 O 2.891693 4.360879 4.607726 4.101776 5.449438 17 S 2.417670 4.056743 4.460223 3.548526 5.345383 18 H 1.772779 2.946910 4.325629 4.121123 4.774481 19 H 4.529485 4.416170 2.846474 1.813645 4.145984 11 12 13 14 15 11 C 0.000000 12 H 3.401919 0.000000 13 H 2.161791 2.477218 0.000000 14 H 1.088813 4.301040 2.490959 0.000000 15 O 5.128313 4.049510 5.853678 6.194187 0.000000 16 O 5.344567 5.132260 6.431044 6.272800 2.581164 17 S 5.179807 5.049400 6.393884 6.147447 1.688570 18 H 4.212937 5.186066 5.839242 5.013067 2.926036 19 H 4.785816 2.807806 4.903071 5.849234 2.059628 16 17 18 19 16 O 0.000000 17 S 1.463848 0.000000 18 H 3.571677 2.401259 0.000000 19 H 2.888102 3.014031 4.379907 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 -0.729470 -1.338489 -0.557082 2 6 0 0.557714 -0.651873 -0.249914 3 6 0 0.660466 0.741902 -0.104027 4 6 0 -0.514877 1.679030 -0.179316 5 1 0 1.643962 -2.524444 -0.236673 6 1 0 -0.770681 -2.338281 -0.081443 7 6 0 1.716543 -1.443432 -0.128612 8 6 0 1.914591 1.320379 0.160384 9 1 0 -0.335060 2.510310 -0.894191 10 6 0 3.056106 0.528893 0.275282 11 6 0 2.955228 -0.859998 0.131289 12 1 0 1.996372 2.400658 0.278844 13 1 0 4.021585 0.988136 0.478600 14 1 0 3.843027 -1.483395 0.224579 15 8 0 -1.713411 1.097140 -0.689085 16 8 0 -2.205556 -0.319823 1.411491 17 16 0 -2.199863 -0.388505 -0.050734 18 1 0 -0.806177 -1.513387 -1.650211 19 1 0 -0.741296 2.099488 0.824968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438948 0.7384707 0.6172873 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 343.1981822147 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001271 0.000790 0.000169 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780043698277E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 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 -0.000424292 -0.000201956 -0.000030112 2 6 0.000224380 0.000082253 0.000012855 3 6 -0.000072533 -0.000270768 0.000288500 4 6 -0.000223377 0.000290517 -0.000387827 5 1 -0.000002924 0.000018413 -0.000002926 6 1 -0.000024565 0.000031749 -0.000078477 7 6 -0.000115535 0.000077813 -0.000047569 8 6 -0.000083711 -0.000093603 0.000033371 9 1 -0.000045515 0.000044008 0.000049975 10 6 0.000119566 -0.000028695 0.000026738 11 6 0.000178210 0.000042295 -0.000028997 12 1 0.000007054 -0.000010588 -0.000003830 13 1 0.000028440 -0.000010919 -0.000001885 14 1 0.000020243 0.000020994 0.000011932 15 8 0.000359007 -0.000285756 0.000154676 16 8 -0.000010487 -0.000126556 0.000045695 17 16 -0.000022307 0.000379964 -0.000012162 18 1 0.000048497 0.000025726 -0.000004155 19 1 0.000039849 0.000015108 -0.000025801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424292 RMS 0.000147150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349888 RMS 0.000078371 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -5.12D-06 DEPred=-3.62D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 1.1745D+00 2.5707D-01 Trust test= 1.41D+00 RLast= 8.57D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00254 0.01463 0.01612 0.01726 Eigenvalues --- 0.01974 0.02078 0.02119 0.02122 0.02135 Eigenvalues --- 0.02519 0.04362 0.05490 0.05986 0.06779 Eigenvalues --- 0.07167 0.10271 0.10978 0.11889 0.12128 Eigenvalues --- 0.14064 0.15991 0.16001 0.16003 0.16024 Eigenvalues --- 0.19540 0.21672 0.22001 0.22511 0.22865 Eigenvalues --- 0.24370 0.24670 0.31758 0.32261 0.32797 Eigenvalues --- 0.32933 0.33208 0.34336 0.34871 0.34932 Eigenvalues --- 0.35001 0.35039 0.37784 0.40524 0.41582 Eigenvalues --- 0.44138 0.45381 0.45856 0.46566 0.65985 Eigenvalues --- 0.91594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10375394D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11813 -0.82117 -0.94524 0.45425 0.19402 Iteration 1 RMS(Cart)= 0.00838454 RMS(Int)= 0.00005283 Iteration 2 RMS(Cart)= 0.00005368 RMS(Int)= 0.00002845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81730 -0.00034 -0.00075 0.00012 -0.00064 2.81667 R2 2.09369 -0.00002 0.00033 0.00006 0.00039 2.09408 R3 3.44372 0.00011 0.00015 0.00067 0.00082 3.44453 R4 2.09700 0.00000 -0.00004 -0.00009 -0.00014 2.09687 R5 2.65535 -0.00014 -0.00029 -0.00007 -0.00034 2.65501 R6 2.66187 -0.00009 -0.00004 0.00033 0.00030 2.66217 R7 2.84422 0.00017 0.00015 0.00000 0.00016 2.84438 R8 2.65732 -0.00005 -0.00011 0.00011 0.00000 2.65732 R9 2.09956 0.00007 0.00024 -0.00009 0.00015 2.09971 R10 2.69572 0.00035 0.00084 0.00019 0.00104 2.69676 R11 2.10145 0.00004 0.00009 -0.00019 -0.00009 2.10136 R12 2.05758 -0.00002 -0.00002 0.00003 0.00002 2.05759 R13 2.63363 -0.00022 -0.00025 -0.00014 -0.00039 2.63324 R14 2.63392 -0.00016 -0.00012 -0.00018 -0.00030 2.63362 R15 2.05947 -0.00001 0.00010 -0.00005 0.00005 2.05952 R16 2.64557 -0.00014 -0.00033 0.00009 -0.00026 2.64531 R17 2.05658 -0.00003 0.00000 -0.00005 -0.00005 2.05653 R18 2.05756 -0.00003 -0.00004 0.00001 -0.00004 2.05752 R19 3.19094 -0.00014 -0.00112 -0.00063 -0.00176 3.18918 R20 2.76627 -0.00001 0.00046 -0.00012 0.00034 2.76661 A1 1.93827 0.00000 -0.00190 0.00014 -0.00178 1.93649 A2 1.98156 -0.00005 0.00226 -0.00010 0.00223 1.98379 A3 1.91265 0.00003 0.00098 0.00000 0.00098 1.91362 A4 1.89771 0.00002 -0.00124 -0.00024 -0.00151 1.89620 A5 1.85261 0.00003 0.00027 0.00024 0.00052 1.85313 A6 1.87559 -0.00003 -0.00048 -0.00001 -0.00051 1.87508 A7 2.14284 0.00010 0.00230 -0.00001 0.00237 2.14521 A8 2.05921 -0.00010 -0.00202 0.00014 -0.00194 2.05727 A9 2.08093 0.00000 -0.00025 -0.00014 -0.00040 2.08054 A10 2.15952 0.00011 0.00004 0.00029 0.00043 2.15995 A11 2.08609 -0.00003 -0.00007 0.00010 0.00002 2.08611 A12 2.03726 -0.00007 -0.00001 -0.00039 -0.00047 2.03679 A13 1.95159 0.00002 0.00030 -0.00021 0.00006 1.95165 A14 2.00425 -0.00020 -0.00218 0.00006 -0.00200 2.00224 A15 1.92755 0.00007 0.00151 -0.00014 0.00134 1.92890 A16 1.78365 0.00008 0.00005 -0.00006 -0.00006 1.78359 A17 1.90831 0.00000 -0.00022 0.00038 0.00017 1.90847 A18 1.88167 0.00003 0.00047 0.00000 0.00044 1.88211 A19 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A20 2.10832 0.00001 0.00031 0.00001 0.00033 2.10865 A21 2.08678 0.00000 -0.00033 0.00007 -0.00027 2.08651 A22 2.10868 0.00000 0.00026 -0.00003 0.00025 2.10893 A23 2.08879 -0.00001 -0.00006 -0.00008 -0.00014 2.08864 A24 2.08572 0.00000 -0.00020 0.00011 -0.00010 2.08561 A25 2.08963 0.00000 -0.00019 0.00004 -0.00016 2.08947 A26 2.09710 0.00000 -0.00006 0.00005 -0.00001 2.09709 A27 2.09645 0.00000 0.00025 -0.00009 0.00017 2.09662 A28 2.09272 0.00002 -0.00006 0.00002 -0.00004 2.09268 A29 2.09555 -0.00001 -0.00011 0.00006 -0.00005 2.09551 A30 2.09491 -0.00001 0.00017 -0.00008 0.00009 2.09500 A31 2.05538 -0.00002 0.00028 0.00051 0.00091 2.05629 A32 1.69226 0.00008 0.00318 0.00043 0.00368 1.69594 A33 1.88089 -0.00014 -0.00204 -0.00058 -0.00261 1.87828 A34 1.91502 0.00007 0.00087 0.00039 0.00126 1.91628 D1 -2.56722 0.00003 0.01699 0.00040 0.01738 -2.54984 D2 0.59597 0.00003 0.01539 0.00041 0.01579 0.61176 D3 -0.42244 0.00003 0.01557 0.00011 0.01567 -0.40677 D4 2.74075 0.00002 0.01398 0.00012 0.01408 2.75483 D5 1.67473 -0.00002 0.01716 0.00002 0.01720 1.69193 D6 -1.44526 -0.00003 0.01557 0.00003 0.01561 -1.42965 D7 0.81463 0.00000 -0.01466 -0.00059 -0.01522 0.79941 D8 -1.16344 -0.00007 -0.01633 -0.00103 -0.01736 -1.18079 D9 2.98157 -0.00001 -0.01646 -0.00066 -0.01711 2.96446 D10 1.00350 -0.00009 -0.01814 -0.00111 -0.01924 0.98426 D11 -1.30341 0.00001 -0.01701 -0.00051 -0.01751 -1.32092 D12 3.00171 -0.00006 -0.01869 -0.00095 -0.01965 2.98206 D13 0.04960 0.00004 -0.00284 0.00019 -0.00267 0.04693 D14 -3.12027 -0.00001 -0.00407 0.00063 -0.00346 -3.12372 D15 -3.11385 0.00005 -0.00126 0.00019 -0.00108 -3.11493 D16 -0.00053 0.00000 -0.00248 0.00062 -0.00186 -0.00240 D17 -0.02485 0.00001 0.00350 -0.00031 0.00319 -0.02166 D18 3.11938 0.00002 0.00387 -0.00033 0.00354 3.12292 D19 3.13755 0.00000 0.00193 -0.00030 0.00162 3.13917 D20 -0.00141 0.00001 0.00230 -0.00033 0.00198 0.00057 D21 -2.24302 0.00001 -0.00818 0.00066 -0.00754 -2.25056 D22 -0.22106 0.00000 -0.00937 0.00048 -0.00892 -0.22998 D23 1.91093 -0.00006 -0.00917 0.00041 -0.00875 1.90218 D24 0.92611 0.00005 -0.00699 0.00023 -0.00678 0.91933 D25 2.94807 0.00004 -0.00818 0.00004 -0.00816 2.93991 D26 -1.20312 -0.00001 -0.00798 -0.00002 -0.00799 -1.21111 D27 0.00342 -0.00001 0.00090 -0.00048 0.00043 0.00385 D28 -3.13638 0.00002 0.00152 -0.00060 0.00093 -3.13545 D29 3.11869 -0.00005 -0.00022 -0.00006 -0.00029 3.11840 D30 -0.02111 -0.00003 0.00039 -0.00018 0.00021 -0.02090 D31 0.83764 -0.00005 0.00769 -0.00109 0.00660 0.84425 D32 2.95413 -0.00007 0.00692 -0.00135 0.00557 2.95970 D33 -1.31899 -0.00002 0.00688 -0.00095 0.00590 -1.31308 D34 0.00050 -0.00001 -0.00049 -0.00013 -0.00062 -0.00012 D35 3.13961 0.00000 -0.00009 -0.00018 -0.00027 3.13934 D36 -3.13846 0.00000 -0.00012 -0.00015 -0.00027 -3.13873 D37 0.00065 0.00001 0.00029 -0.00020 0.00008 0.00073 D38 -0.00434 0.00001 0.00092 0.00002 0.00094 -0.00340 D39 3.13996 0.00002 0.00070 0.00030 0.00100 3.14096 D40 3.13546 -0.00002 0.00030 0.00014 0.00044 3.13590 D41 -0.00343 -0.00001 0.00008 0.00042 0.00050 -0.00292 D42 0.00236 0.00000 -0.00112 0.00028 -0.00084 0.00152 D43 -3.13675 -0.00001 -0.00153 0.00034 -0.00119 -3.13794 D44 3.14125 0.00000 -0.00091 0.00000 -0.00091 3.14034 D45 0.00214 -0.00001 -0.00131 0.00005 -0.00126 0.00088 D46 -1.06908 0.00001 0.00323 0.00107 0.00423 -1.06485 D47 0.88108 -0.00008 0.00259 0.00073 0.00332 0.88440 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.040007 0.001800 NO RMS Displacement 0.008386 0.001200 NO Predicted change in Energy=-1.616141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906044 1.038729 -0.117539 2 6 0 -5.221571 1.491049 -0.652732 3 6 0 -5.419241 2.761507 -1.219128 4 6 0 -4.322390 3.776171 -1.400620 5 1 0 -6.165604 -0.383750 -0.122595 6 1 0 -3.763839 -0.047898 -0.281831 7 6 0 -6.311427 0.603414 -0.558251 8 6 0 -6.696788 3.122337 -1.682877 9 1 0 -4.603948 4.767518 -0.985245 10 6 0 -7.769002 2.237623 -1.583375 11 6 0 -7.573966 0.971607 -1.018826 12 1 0 -6.851495 4.105087 -2.127899 13 1 0 -8.753214 2.528568 -1.945323 14 1 0 -8.407249 0.275077 -0.941648 15 8 0 -3.117054 3.484800 -0.694375 16 8 0 -2.386180 1.551140 -2.240897 17 16 0 -2.482259 1.926920 -0.829184 18 1 0 -3.877855 1.191563 0.981139 19 1 0 -4.067985 3.886714 -2.477461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490515 0.000000 3 C 2.543862 1.404971 0.000000 4 C 3.051759 2.567031 1.505180 0.000000 5 H 2.670033 2.164974 3.413515 4.726069 0.000000 6 H 1.108139 2.151954 3.392881 4.023329 2.430355 7 C 2.483866 1.408761 2.426957 3.838261 1.088831 8 C 3.818371 2.428696 1.406196 2.478898 3.874181 9 H 3.891511 3.350713 2.177954 1.111116 5.451467 10 C 4.302147 2.812983 2.434852 3.778845 3.402405 11 C 3.777628 2.436721 2.808327 4.310928 2.150281 12 H 4.703167 3.415547 2.163890 2.652073 4.964004 13 H 5.390313 3.901248 3.420087 4.635237 4.301123 14 H 4.639306 3.422076 3.897117 5.399481 2.475858 15 O 2.634105 2.899271 2.469532 1.427065 4.958454 16 O 2.661053 3.250433 3.421763 3.066878 4.745002 17 S 1.822769 2.779379 3.078061 2.670646 4.405166 18 H 1.109615 2.136539 3.111555 3.542681 2.988918 19 H 3.702226 3.224842 2.162264 1.111993 5.308696 6 7 8 9 10 6 H 0.000000 7 C 2.644015 0.000000 8 C 4.540430 2.785365 0.000000 9 H 4.938503 4.520794 2.751962 0.000000 10 C 4.791550 2.417860 1.393650 4.095815 0.000000 11 C 4.012434 1.393450 2.415790 4.819863 1.399840 12 H 5.494439 3.875201 1.089852 2.606902 2.150755 13 H 5.856556 3.404778 2.156462 4.811555 1.088269 14 H 4.701162 2.155753 3.403232 5.886343 2.161195 15 O 3.615035 4.304060 3.731356 1.985151 4.897590 16 O 2.879723 4.374590 4.621838 4.103686 5.466110 17 S 2.417012 4.060492 4.463190 3.548932 5.349298 18 H 1.773233 2.939032 4.332580 4.145037 4.776190 19 H 4.516024 4.415479 2.850657 1.813775 4.149267 11 12 13 14 15 11 C 0.000000 12 H 3.401573 0.000000 13 H 2.161746 2.476950 0.000000 14 H 1.088794 4.300760 2.491040 0.000000 15 O 5.126936 4.047937 5.851970 6.192708 0.000000 16 O 5.361198 5.145332 6.448399 6.290442 2.581656 17 S 5.184020 5.051860 6.397861 6.151970 1.687640 18 H 4.208263 5.195889 5.841308 5.005243 2.940255 19 H 4.787209 2.813860 4.907046 5.850800 2.060389 16 17 18 19 16 O 0.000000 17 S 1.464027 0.000000 18 H 3.568740 2.401189 0.000000 19 H 2.887791 3.011999 4.388838 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 -0.727914 -1.341962 -0.545673 2 6 0 0.558892 -0.652192 -0.245700 3 6 0 0.662337 0.741475 -0.101013 4 6 0 -0.512650 1.679389 -0.173737 5 1 0 1.645992 -2.524422 -0.236742 6 1 0 -0.769944 -2.333903 -0.053477 7 6 0 1.718499 -1.443453 -0.128114 8 6 0 1.917119 1.319771 0.160679 9 1 0 -0.331192 2.514474 -0.883867 10 6 0 3.058752 0.528451 0.273583 11 6 0 2.957600 -0.860240 0.129167 12 1 0 1.999140 2.400065 0.279061 13 1 0 4.024440 0.987704 0.475729 14 1 0 3.845618 -1.483689 0.219760 15 8 0 -1.708938 1.098310 -0.691190 16 8 0 -2.221430 -0.319111 1.404810 17 16 0 -2.201336 -0.386329 -0.057535 18 1 0 -0.802647 -1.534414 -1.635913 19 1 0 -0.742895 2.094399 0.831889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474697 0.7372087 0.6159246 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 343.1299901568 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 0.000586 0.000228 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079484184E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 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 -0.000094102 -0.000020540 0.000036096 2 6 0.000054327 0.000054957 -0.000037699 3 6 0.000066667 -0.000152286 0.000119562 4 6 0.000011098 0.000073950 -0.000094820 5 1 0.000017632 0.000002293 -0.000005106 6 1 0.000016917 0.000014051 -0.000021799 7 6 -0.000087424 0.000006468 -0.000024947 8 6 -0.000089653 0.000017763 -0.000027111 9 1 -0.000004343 -0.000009548 0.000017850 10 6 0.000028924 0.000075666 -0.000037782 11 6 0.000069747 -0.000060714 0.000050080 12 1 0.000004885 0.000001992 0.000008960 13 1 -0.000002617 -0.000006082 0.000008074 14 1 -0.000004420 0.000002994 -0.000005723 15 8 0.000050225 -0.000110766 0.000013391 16 8 -0.000013109 -0.000000533 0.000078156 17 16 -0.000019284 0.000126370 -0.000087137 18 1 -0.000005292 0.000015721 -0.000012730 19 1 -0.000000177 -0.000031757 0.000022684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152286 RMS 0.000052995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118182 RMS 0.000024252 Search for a local minimum. Step number 16 out of a maximum of 111 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 10 11 12 13 14 15 16 DE= -3.58D-06 DEPred=-1.62D-06 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 1.1745D+00 1.9138D-01 Trust test= 2.21D+00 RLast= 6.38D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00306 0.01385 0.01612 0.01711 Eigenvalues --- 0.01971 0.02081 0.02117 0.02122 0.02130 Eigenvalues --- 0.02468 0.04307 0.05226 0.05975 0.06741 Eigenvalues --- 0.07131 0.10220 0.10961 0.11669 0.12045 Eigenvalues --- 0.13692 0.16001 0.16002 0.16012 0.16024 Eigenvalues --- 0.19564 0.21340 0.22002 0.22525 0.22775 Eigenvalues --- 0.23983 0.24715 0.31242 0.32266 0.32780 Eigenvalues --- 0.32806 0.33213 0.34334 0.34868 0.34931 Eigenvalues --- 0.34999 0.35040 0.37296 0.38410 0.41710 Eigenvalues --- 0.43124 0.45390 0.45878 0.46731 0.59840 Eigenvalues --- 0.91839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.05313948D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06331 0.11500 -0.30475 0.16557 -0.03914 Iteration 1 RMS(Cart)= 0.00264135 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81667 -0.00006 -0.00007 -0.00004 -0.00011 2.81656 R2 2.09408 -0.00001 0.00005 0.00001 0.00006 2.09414 R3 3.44453 0.00003 0.00009 0.00009 0.00018 3.44471 R4 2.09687 -0.00001 0.00002 -0.00005 -0.00003 2.09683 R5 2.65501 -0.00010 -0.00005 -0.00020 -0.00025 2.65476 R6 2.66217 0.00001 0.00013 -0.00002 0.00011 2.66228 R7 2.84438 0.00003 0.00010 0.00001 0.00010 2.84448 R8 2.65732 0.00006 0.00008 0.00008 0.00015 2.65748 R9 2.09971 0.00000 0.00002 -0.00003 -0.00001 2.09969 R10 2.69676 0.00000 0.00012 -0.00003 0.00009 2.69685 R11 2.10136 -0.00003 0.00002 -0.00012 -0.00009 2.10127 R12 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R13 2.63324 -0.00006 0.00003 -0.00019 -0.00016 2.63308 R14 2.63362 -0.00005 0.00005 -0.00017 -0.00012 2.63349 R15 2.05952 0.00000 0.00003 -0.00003 -0.00001 2.05952 R16 2.64531 0.00005 0.00005 0.00007 0.00012 2.64544 R17 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R18 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R19 3.18918 -0.00012 -0.00008 -0.00018 -0.00025 3.18892 R20 2.76661 -0.00008 0.00006 -0.00004 0.00002 2.76663 A1 1.93649 0.00001 -0.00024 0.00000 -0.00024 1.93626 A2 1.98379 0.00000 0.00032 0.00027 0.00058 1.98437 A3 1.91362 0.00000 0.00011 -0.00016 -0.00005 1.91357 A4 1.89620 -0.00002 -0.00017 -0.00030 -0.00047 1.89574 A5 1.85313 0.00001 0.00009 0.00015 0.00024 1.85337 A6 1.87508 0.00000 -0.00012 0.00004 -0.00008 1.87500 A7 2.14521 -0.00001 0.00029 0.00007 0.00036 2.14557 A8 2.05727 0.00001 -0.00024 -0.00004 -0.00027 2.05700 A9 2.08054 0.00000 -0.00005 -0.00004 -0.00009 2.08045 A10 2.15995 0.00003 0.00002 -0.00001 -0.00001 2.15995 A11 2.08611 0.00002 0.00002 0.00009 0.00011 2.08622 A12 2.03679 -0.00005 -0.00005 -0.00009 -0.00013 2.03666 A13 1.95165 0.00000 0.00010 0.00009 0.00020 1.95185 A14 2.00224 -0.00002 -0.00053 -0.00028 -0.00082 2.00142 A15 1.92890 -0.00001 0.00017 -0.00018 -0.00001 1.92889 A16 1.78359 0.00000 -0.00008 0.00006 -0.00001 1.78358 A17 1.90847 0.00002 0.00004 0.00024 0.00028 1.90875 A18 1.88211 0.00001 0.00029 0.00011 0.00040 1.88251 A19 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A20 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A21 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A22 2.10893 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A23 2.08864 0.00000 -0.00002 0.00000 -0.00003 2.08862 A24 2.08561 0.00002 -0.00001 0.00008 0.00008 2.08569 A25 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A26 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A27 2.09662 0.00000 0.00002 -0.00005 -0.00003 2.09659 A28 2.09268 0.00000 -0.00001 0.00003 0.00002 2.09269 A29 2.09551 0.00001 0.00000 0.00004 0.00004 2.09554 A30 2.09500 -0.00001 0.00001 -0.00007 -0.00005 2.09495 A31 2.05629 -0.00001 -0.00032 -0.00039 -0.00072 2.05557 A32 1.69594 0.00002 0.00033 0.00018 0.00050 1.69644 A33 1.87828 -0.00003 -0.00031 -0.00019 -0.00049 1.87778 A34 1.91628 0.00002 0.00009 -0.00018 -0.00008 1.91620 D1 -2.54984 0.00001 0.00238 0.00135 0.00373 -2.54611 D2 0.61176 0.00002 0.00237 0.00162 0.00399 0.61575 D3 -0.40677 0.00000 0.00221 0.00115 0.00336 -0.40341 D4 2.75483 0.00000 0.00219 0.00143 0.00362 2.75846 D5 1.69193 -0.00001 0.00235 0.00126 0.00361 1.69554 D6 -1.42965 0.00000 0.00233 0.00154 0.00387 -1.42578 D7 0.79941 0.00001 -0.00203 -0.00125 -0.00328 0.79613 D8 -1.18079 -0.00001 -0.00217 -0.00108 -0.00326 -1.18405 D9 2.96446 0.00001 -0.00224 -0.00129 -0.00353 2.96094 D10 0.98426 -0.00001 -0.00239 -0.00112 -0.00351 0.98076 D11 -1.32092 0.00002 -0.00228 -0.00124 -0.00352 -1.32444 D12 2.98206 0.00000 -0.00243 -0.00107 -0.00350 2.97856 D13 0.04693 0.00002 0.00025 0.00083 0.00109 0.04801 D14 -3.12372 0.00001 -0.00016 0.00054 0.00038 -3.12335 D15 -3.11493 0.00002 0.00027 0.00055 0.00082 -3.11411 D16 -0.00240 0.00001 -0.00014 0.00026 0.00011 -0.00229 D17 -0.02166 -0.00001 0.00019 -0.00042 -0.00022 -0.02189 D18 3.12292 -0.00001 0.00034 -0.00055 -0.00020 3.12271 D19 3.13917 -0.00001 0.00017 -0.00015 0.00002 3.13920 D20 0.00057 -0.00001 0.00032 -0.00028 0.00004 0.00061 D21 -2.25056 0.00000 -0.00234 -0.00250 -0.00484 -2.25540 D22 -0.22998 -0.00001 -0.00272 -0.00253 -0.00525 -0.23523 D23 1.90218 -0.00002 -0.00259 -0.00274 -0.00532 1.89685 D24 0.91933 0.00001 -0.00194 -0.00221 -0.00414 0.91519 D25 2.93991 0.00000 -0.00232 -0.00225 -0.00456 2.93535 D26 -1.21111 -0.00001 -0.00218 -0.00245 -0.00463 -1.21575 D27 0.00385 0.00000 -0.00016 -0.00003 -0.00019 0.00366 D28 -3.13545 0.00000 0.00015 -0.00042 -0.00027 -3.13572 D29 3.11840 -0.00001 -0.00054 -0.00031 -0.00085 3.11755 D30 -0.02090 -0.00001 -0.00023 -0.00070 -0.00093 -0.02183 D31 0.84425 0.00000 0.00249 0.00207 0.00456 0.84880 D32 2.95970 -0.00001 0.00228 0.00208 0.00436 2.96406 D33 -1.31308 0.00001 0.00241 0.00242 0.00482 -1.30826 D34 -0.00012 0.00000 -0.00020 0.00008 -0.00012 -0.00024 D35 3.13934 0.00000 -0.00016 0.00007 -0.00009 3.13925 D36 -3.13873 0.00000 -0.00005 -0.00005 -0.00010 -3.13883 D37 0.00073 0.00000 -0.00001 -0.00006 -0.00007 0.00067 D38 -0.00340 0.00000 0.00028 -0.00017 0.00011 -0.00329 D39 3.14096 0.00000 0.00027 -0.00025 0.00002 3.14098 D40 3.13590 0.00000 -0.00002 0.00022 0.00019 3.13609 D41 -0.00292 0.00000 -0.00004 0.00014 0.00010 -0.00282 D42 0.00152 0.00000 -0.00011 0.00015 0.00004 0.00156 D43 -3.13794 0.00000 -0.00015 0.00016 0.00001 -3.13793 D44 3.14034 0.00000 -0.00009 0.00023 0.00014 3.14048 D45 0.00088 0.00000 -0.00013 0.00023 0.00010 0.00098 D46 -1.06485 0.00001 -0.00031 -0.00025 -0.00055 -1.06540 D47 0.88440 -0.00001 -0.00048 -0.00042 -0.00089 0.88350 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010990 0.001800 NO RMS Displacement 0.002641 0.001200 NO Predicted change in Energy=-1.988670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906191 1.038047 -0.118559 2 6 0 -5.221646 1.490957 -0.653268 3 6 0 -5.419472 2.761391 -1.219335 4 6 0 -4.322342 3.775559 -1.402348 5 1 0 -6.165711 -0.383700 -0.122774 6 1 0 -3.763013 -0.047898 -0.286687 7 6 0 -6.311693 0.603522 -0.558245 8 6 0 -6.697310 3.122677 -1.682173 9 1 0 -4.604575 4.768409 -0.991061 10 6 0 -7.769574 2.238180 -1.582212 11 6 0 -7.574366 0.971968 -1.018001 12 1 0 -6.852064 4.105630 -2.126724 13 1 0 -8.753993 2.529335 -1.943408 14 1 0 -8.407737 0.275579 -0.940479 15 8 0 -3.118934 3.486090 -0.691946 16 8 0 -2.381894 1.554129 -2.237365 17 16 0 -2.481893 1.929184 -0.825722 18 1 0 -3.879108 1.187159 0.980639 19 1 0 -4.065596 3.881957 -2.479000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490457 0.000000 3 C 2.543942 1.404838 0.000000 4 C 3.052092 2.566958 1.505232 0.000000 5 H 2.669609 2.164953 3.413343 4.725965 0.000000 6 H 1.108172 2.151759 3.392019 4.021986 2.431581 7 C 2.483662 1.408820 2.426828 3.838208 1.088831 8 C 3.818496 2.428732 1.406277 2.478916 3.874145 9 H 3.894175 3.352100 2.178139 1.111110 5.453008 10 C 4.302130 2.813044 2.434832 3.778795 3.402438 11 C 3.777416 2.436734 2.808227 4.310859 2.150250 12 H 4.703292 3.415530 2.163943 2.652010 4.963968 13 H 5.390287 3.901304 3.420111 4.635229 4.301126 14 H 4.639054 3.422106 3.897018 5.399410 2.475878 15 O 2.634665 2.898870 2.468968 1.427113 4.958032 16 O 2.660669 3.252313 3.423558 3.065509 4.748046 17 S 1.822863 2.779933 3.078453 2.669991 4.406141 18 H 1.109597 2.136435 3.113007 3.546110 2.985577 19 H 3.699313 3.222829 2.162268 1.111944 5.306422 6 7 8 9 10 6 H 0.000000 7 C 2.644591 0.000000 8 C 4.539827 2.785329 0.000000 9 H 4.939756 4.521931 2.750565 0.000000 10 C 4.791353 2.417856 1.393585 4.094965 0.000000 11 C 4.012650 1.393367 2.415762 4.820099 1.399904 12 H 5.493611 3.875162 1.089849 2.603884 2.150741 13 H 5.856342 3.404741 2.156443 4.810207 1.088263 14 H 4.701653 2.155701 3.403181 5.886605 2.161221 15 O 3.614989 4.303578 3.730601 1.985180 4.896764 16 O 2.877346 4.377947 4.625083 4.101852 5.470306 17 S 2.416750 4.061563 4.464043 3.548848 5.350451 18 H 1.773404 2.937051 4.333481 4.152018 4.775832 19 H 4.510162 4.413886 2.852605 1.813907 4.150384 11 12 13 14 15 11 C 0.000000 12 H 3.401592 0.000000 13 H 2.161780 2.477024 0.000000 14 H 1.088795 4.300766 2.491019 0.000000 15 O 5.126207 4.047057 5.851105 6.191977 0.000000 16 O 5.365401 5.148283 6.452991 6.295028 2.581477 17 S 5.185222 5.052516 6.399113 6.153309 1.687506 18 H 4.206638 5.197272 5.840890 5.003014 2.942871 19 H 4.786860 2.817540 4.908922 5.850401 2.060689 16 17 18 19 16 O 0.000000 17 S 1.464036 0.000000 18 H 3.568174 2.401198 0.000000 19 H 2.883059 3.009115 4.389285 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 -0.727482 -1.342920 -0.542614 2 6 0 0.559207 -0.652495 -0.243940 3 6 0 0.662692 0.741122 -0.100091 4 6 0 -0.512611 1.678853 -0.171148 5 1 0 1.646527 -2.524573 -0.235062 6 1 0 -0.770151 -2.332945 -0.046556 7 6 0 1.719097 -1.443547 -0.127041 8 6 0 1.917717 1.319827 0.159965 9 1 0 -0.330811 2.516434 -0.878234 10 6 0 3.059492 0.528742 0.272269 11 6 0 2.958303 -0.860107 0.128765 12 1 0 1.999672 2.400223 0.277427 13 1 0 4.025360 0.988158 0.473147 14 1 0 3.846484 -1.483390 0.218914 15 8 0 -1.707376 1.098137 -0.692644 16 8 0 -2.225348 -0.317782 1.402804 17 16 0 -2.201756 -0.385891 -0.059457 18 1 0 -0.801141 -1.539375 -1.632194 19 1 0 -0.744548 2.090028 0.835609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489612 0.7369096 0.6156132 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 343.1235208570 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 0.000153 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081819266E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9977 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 -0.000018050 -0.000014888 0.000026121 2 6 0.000024004 0.000033464 -0.000013424 3 6 0.000035183 -0.000047989 0.000016265 4 6 -0.000006003 0.000040484 -0.000007150 5 1 0.000011762 -0.000002359 -0.000004189 6 1 0.000010073 0.000005490 -0.000005176 7 6 -0.000068360 -0.000013662 -0.000009048 8 6 -0.000059264 0.000010444 -0.000008688 9 1 0.000000205 -0.000015605 0.000001859 10 6 0.000017239 0.000054439 -0.000022297 11 6 0.000034299 -0.000042712 0.000031760 12 1 0.000006313 -0.000001580 0.000004318 13 1 -0.000003963 -0.000006452 0.000005811 14 1 -0.000006103 0.000002830 -0.000005972 15 8 0.000033608 -0.000056355 -0.000020440 16 8 -0.000003919 0.000010183 0.000037442 17 16 -0.000002572 0.000052162 -0.000028360 18 1 -0.000005109 0.000006421 -0.000007329 19 1 0.000000655 -0.000014316 0.000008495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068360 RMS 0.000025137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059001 RMS 0.000012002 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -2.34D-07 DEPred=-1.99D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.91D-02 DXMaxT set to 6.98D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00288 0.01152 0.01611 0.01777 Eigenvalues --- 0.01984 0.02079 0.02118 0.02123 0.02132 Eigenvalues --- 0.02471 0.04342 0.05186 0.05998 0.06585 Eigenvalues --- 0.07002 0.10131 0.10954 0.11473 0.12006 Eigenvalues --- 0.12766 0.15898 0.16001 0.16003 0.16038 Eigenvalues --- 0.19643 0.21291 0.22000 0.22180 0.22661 Eigenvalues --- 0.23291 0.24598 0.29291 0.32232 0.32671 Eigenvalues --- 0.32822 0.33217 0.34147 0.34872 0.34931 Eigenvalues --- 0.34998 0.35047 0.37131 0.38260 0.41604 Eigenvalues --- 0.43069 0.43868 0.45855 0.46305 0.59801 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.03880486D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32243 -0.26280 -0.17793 0.13244 -0.01414 Iteration 1 RMS(Cart)= 0.00037422 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81656 0.00001 -0.00009 0.00002 -0.00007 2.81648 R2 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R3 3.44471 0.00002 0.00011 0.00009 0.00020 3.44491 R4 2.09683 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R5 2.65476 -0.00002 -0.00011 -0.00002 -0.00012 2.65464 R6 2.66228 0.00004 0.00000 0.00013 0.00013 2.66241 R7 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R8 2.65748 0.00004 0.00003 0.00012 0.00015 2.65763 R9 2.09969 -0.00001 0.00001 -0.00005 -0.00004 2.09965 R10 2.69685 0.00000 0.00007 0.00001 0.00009 2.69694 R11 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R12 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R13 2.63308 -0.00002 -0.00010 -0.00001 -0.00012 2.63297 R14 2.63349 -0.00002 -0.00009 0.00000 -0.00009 2.63340 R15 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05950 R16 2.64544 0.00004 0.00001 0.00012 0.00013 2.64557 R17 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R18 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R19 3.18892 -0.00006 -0.00013 -0.00023 -0.00036 3.18856 R20 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 A1 1.93626 0.00001 0.00003 0.00004 0.00007 1.93632 A2 1.98437 0.00000 -0.00004 0.00002 -0.00001 1.98436 A3 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91356 A4 1.89574 -0.00001 -0.00009 -0.00011 -0.00021 1.89553 A5 1.85337 0.00000 0.00012 0.00004 0.00016 1.85353 A6 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A7 2.14557 -0.00001 0.00002 -0.00003 0.00001 2.14557 A8 2.05700 0.00001 0.00000 0.00002 0.00001 2.05701 A9 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A10 2.15995 0.00000 0.00008 0.00003 0.00012 2.16007 A11 2.08622 0.00001 0.00003 0.00001 0.00003 2.08625 A12 2.03666 -0.00001 -0.00011 -0.00003 -0.00016 2.03650 A13 1.95185 0.00000 -0.00002 -0.00004 -0.00005 1.95180 A14 2.00142 0.00000 -0.00010 0.00012 0.00003 2.00145 A15 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A16 1.78358 0.00000 0.00002 -0.00005 -0.00003 1.78354 A17 1.90875 0.00001 0.00015 0.00008 0.00023 1.90898 A18 1.88251 0.00000 -0.00002 -0.00009 -0.00012 1.88240 A19 2.08791 -0.00001 -0.00005 -0.00007 -0.00011 2.08779 A20 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A21 2.08658 0.00001 0.00004 0.00007 0.00011 2.08668 A22 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A23 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A24 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A25 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08943 A26 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A27 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A28 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A29 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A30 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09487 A31 2.05557 0.00001 0.00003 0.00026 0.00030 2.05586 A32 1.69644 0.00000 0.00011 0.00014 0.00026 1.69670 A33 1.87778 -0.00001 -0.00014 -0.00005 -0.00019 1.87760 A34 1.91620 0.00000 0.00010 0.00006 0.00016 1.91636 D1 -2.54611 0.00000 0.00008 -0.00010 -0.00002 -2.54614 D2 0.61575 0.00001 0.00009 0.00006 0.00015 0.61590 D3 -0.40341 0.00000 -0.00006 -0.00019 -0.00025 -0.40366 D4 2.75846 0.00000 -0.00005 -0.00003 -0.00008 2.75837 D5 1.69554 0.00000 -0.00010 -0.00015 -0.00025 1.69529 D6 -1.42578 0.00000 -0.00009 0.00000 -0.00008 -1.42586 D7 0.79613 0.00000 -0.00018 -0.00011 -0.00029 0.79584 D8 -1.18405 0.00000 -0.00030 -0.00021 -0.00051 -1.18456 D9 2.96094 0.00000 -0.00025 -0.00012 -0.00037 2.96057 D10 0.98076 0.00000 -0.00037 -0.00023 -0.00059 0.98016 D11 -1.32444 0.00000 -0.00017 -0.00010 -0.00028 -1.32472 D12 2.97856 0.00000 -0.00029 -0.00021 -0.00050 2.97806 D13 0.04801 0.00001 0.00042 0.00016 0.00058 0.04860 D14 -3.12335 0.00001 0.00017 0.00038 0.00055 -3.12280 D15 -3.11411 0.00001 0.00041 0.00000 0.00041 -3.11370 D16 -0.00229 0.00001 0.00015 0.00022 0.00037 -0.00191 D17 -0.02189 -0.00001 -0.00011 -0.00034 -0.00045 -0.02233 D18 3.12271 -0.00001 -0.00012 -0.00026 -0.00037 3.12234 D19 3.13920 -0.00001 -0.00010 -0.00019 -0.00028 3.13891 D20 0.00061 -0.00001 -0.00010 -0.00011 -0.00021 0.00040 D21 -2.25540 0.00000 -0.00033 0.00033 -0.00001 -2.25540 D22 -0.23523 0.00000 -0.00038 0.00032 -0.00007 -0.23530 D23 1.89685 0.00000 -0.00050 0.00027 -0.00023 1.89662 D24 0.91519 0.00000 -0.00008 0.00011 0.00003 0.91521 D25 2.93535 0.00000 -0.00014 0.00010 -0.00003 2.93532 D26 -1.21575 -0.00001 -0.00026 0.00006 -0.00020 -1.21594 D27 0.00366 0.00000 -0.00009 -0.00020 -0.00029 0.00337 D28 -3.13572 0.00000 -0.00015 -0.00006 -0.00021 -3.13593 D29 3.11755 0.00000 -0.00032 0.00000 -0.00032 3.11723 D30 -0.02183 0.00000 -0.00038 0.00015 -0.00024 -0.02207 D31 0.84880 -0.00001 0.00005 -0.00065 -0.00059 0.84821 D32 2.96406 -0.00001 -0.00001 -0.00066 -0.00067 2.96340 D33 -1.30826 0.00000 0.00016 -0.00064 -0.00047 -1.30873 D34 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D35 3.13925 0.00000 0.00001 -0.00006 -0.00005 3.13920 D36 -3.13883 0.00000 -0.00002 0.00005 0.00002 -3.13880 D37 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D38 -0.00329 0.00000 -0.00003 0.00006 0.00002 -0.00327 D39 3.14098 0.00000 -0.00003 0.00004 0.00001 3.14100 D40 3.13609 0.00000 0.00003 -0.00008 -0.00005 3.13604 D41 -0.00282 0.00000 0.00003 -0.00010 -0.00006 -0.00288 D42 0.00156 0.00000 0.00009 0.00006 0.00014 0.00171 D43 -3.13793 0.00000 0.00006 0.00009 0.00015 -3.13778 D44 3.14048 0.00000 0.00008 0.00007 0.00015 3.14063 D45 0.00098 0.00000 0.00005 0.00010 0.00016 0.00114 D46 -1.06540 0.00001 0.00018 0.00055 0.00072 -1.06468 D47 0.88350 0.00001 0.00010 0.00057 0.00067 0.88417 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-5.814959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1082 -DE/DX = 0.0 ! ! R3 R(1,17) 1.8229 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1111 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4271 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1119 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3934 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3936 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0898 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3999 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6875 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9395 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.6958 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.6394 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.6177 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.1904 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4298 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9319 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8573 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2007 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7557 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5317 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.692 -DE/DX = 0.0 ! ! A13 A(3,4,9) 111.833 -DE/DX = 0.0 ! ! A14 A(3,4,15) 114.6729 -DE/DX = 0.0 ! ! A15 A(3,4,19) 110.5174 -DE/DX = 0.0 ! ! A16 A(9,4,15) 102.1914 -DE/DX = 0.0 ! ! A17 A(9,4,19) 109.3634 -DE/DX = 0.0 ! ! A18 A(15,4,19) 107.8602 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6282 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8195 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5521 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8297 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.669 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5012 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7157 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1586 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1256 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9024 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0657 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0317 -DE/DX = 0.0 ! ! A31 A(4,15,17) 117.7753 -DE/DX = 0.0 ! ! A32 A(1,17,15) 97.1989 -DE/DX = 0.0 ! ! A33 A(1,17,16) 107.5891 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.7901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -145.8814 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 35.2799 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -23.1135 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 158.0479 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 97.1476 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -81.6911 -DE/DX = 0.0 ! ! D7 D(2,1,17,15) 45.6149 -DE/DX = 0.0 ! ! D8 D(2,1,17,16) -67.8411 -DE/DX = 0.0 ! ! D9 D(6,1,17,15) 169.6491 -DE/DX = 0.0 ! ! D10 D(6,1,17,16) 56.1932 -DE/DX = 0.0 ! ! D11 D(18,1,17,15) -75.885 -DE/DX = 0.0 ! ! D12 D(18,1,17,16) 170.6591 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.751 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -178.9547 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -178.4252 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -0.1309 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) -1.254 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) 178.9182 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.8627 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) 0.0349 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -129.2248 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -13.4779 -DE/DX = 0.0 ! ! D23 D(2,3,4,19) 108.6817 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 52.4364 -DE/DX = 0.0 ! ! D25 D(8,3,4,15) 168.1833 -DE/DX = 0.0 ! ! D26 D(8,3,4,19) -69.6571 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.2097 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.6636 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 178.6224 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) -1.2509 -DE/DX = 0.0 ! ! D31 D(3,4,15,17) 48.6329 -DE/DX = 0.0 ! ! D32 D(9,4,15,17) 169.8283 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) -74.9577 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.0136 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.8661 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.8415 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.0381 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.1886 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.9649 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.6849 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1616 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.0895 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.7902 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.936 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0564 -DE/DX = 0.0 ! ! D46 D(4,15,17,1) -61.0427 -DE/DX = 0.0 ! ! D47 D(4,15,17,16) 50.621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906191 1.038047 -0.118559 2 6 0 -5.221646 1.490957 -0.653268 3 6 0 -5.419472 2.761391 -1.219335 4 6 0 -4.322342 3.775559 -1.402348 5 1 0 -6.165711 -0.383700 -0.122774 6 1 0 -3.763013 -0.047898 -0.286687 7 6 0 -6.311693 0.603522 -0.558245 8 6 0 -6.697310 3.122677 -1.682173 9 1 0 -4.604575 4.768409 -0.991061 10 6 0 -7.769574 2.238180 -1.582212 11 6 0 -7.574366 0.971968 -1.018001 12 1 0 -6.852064 4.105630 -2.126724 13 1 0 -8.753993 2.529335 -1.943408 14 1 0 -8.407737 0.275579 -0.940479 15 8 0 -3.118934 3.486090 -0.691946 16 8 0 -2.381894 1.554129 -2.237365 17 16 0 -2.481893 1.929184 -0.825722 18 1 0 -3.879108 1.187159 0.980639 19 1 0 -4.065596 3.881957 -2.479000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490457 0.000000 3 C 2.543942 1.404838 0.000000 4 C 3.052092 2.566958 1.505232 0.000000 5 H 2.669609 2.164953 3.413343 4.725965 0.000000 6 H 1.108172 2.151759 3.392019 4.021986 2.431581 7 C 2.483662 1.408820 2.426828 3.838208 1.088831 8 C 3.818496 2.428732 1.406277 2.478916 3.874145 9 H 3.894175 3.352100 2.178139 1.111110 5.453008 10 C 4.302130 2.813044 2.434832 3.778795 3.402438 11 C 3.777416 2.436734 2.808227 4.310859 2.150250 12 H 4.703292 3.415530 2.163943 2.652010 4.963968 13 H 5.390287 3.901304 3.420111 4.635229 4.301126 14 H 4.639054 3.422106 3.897018 5.399410 2.475878 15 O 2.634665 2.898870 2.468968 1.427113 4.958032 16 O 2.660669 3.252313 3.423558 3.065509 4.748046 17 S 1.822863 2.779933 3.078453 2.669991 4.406141 18 H 1.109597 2.136435 3.113007 3.546110 2.985577 19 H 3.699313 3.222829 2.162268 1.111944 5.306422 6 7 8 9 10 6 H 0.000000 7 C 2.644591 0.000000 8 C 4.539827 2.785329 0.000000 9 H 4.939756 4.521931 2.750565 0.000000 10 C 4.791353 2.417856 1.393585 4.094965 0.000000 11 C 4.012650 1.393367 2.415762 4.820099 1.399904 12 H 5.493611 3.875162 1.089849 2.603884 2.150741 13 H 5.856342 3.404741 2.156443 4.810207 1.088263 14 H 4.701653 2.155701 3.403181 5.886605 2.161221 15 O 3.614989 4.303578 3.730601 1.985180 4.896764 16 O 2.877346 4.377947 4.625083 4.101852 5.470306 17 S 2.416750 4.061563 4.464043 3.548848 5.350451 18 H 1.773404 2.937051 4.333481 4.152018 4.775832 19 H 4.510162 4.413886 2.852605 1.813907 4.150384 11 12 13 14 15 11 C 0.000000 12 H 3.401592 0.000000 13 H 2.161780 2.477024 0.000000 14 H 1.088795 4.300766 2.491019 0.000000 15 O 5.126207 4.047057 5.851105 6.191977 0.000000 16 O 5.365401 5.148283 6.452991 6.295028 2.581477 17 S 5.185222 5.052516 6.399113 6.153309 1.687506 18 H 4.206638 5.197272 5.840890 5.003014 2.942871 19 H 4.786860 2.817540 4.908922 5.850401 2.060689 16 17 18 19 16 O 0.000000 17 S 1.464036 0.000000 18 H 3.568174 2.401198 0.000000 19 H 2.883059 3.009115 4.389285 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 -0.727482 -1.342920 -0.542614 2 6 0 0.559207 -0.652495 -0.243940 3 6 0 0.662692 0.741122 -0.100091 4 6 0 -0.512611 1.678853 -0.171148 5 1 0 1.646527 -2.524573 -0.235062 6 1 0 -0.770151 -2.332945 -0.046556 7 6 0 1.719097 -1.443547 -0.127041 8 6 0 1.917717 1.319827 0.159965 9 1 0 -0.330811 2.516434 -0.878234 10 6 0 3.059492 0.528742 0.272269 11 6 0 2.958303 -0.860107 0.128765 12 1 0 1.999672 2.400223 0.277427 13 1 0 4.025360 0.988158 0.473147 14 1 0 3.846484 -1.483390 0.218914 15 8 0 -1.707376 1.098137 -0.692644 16 8 0 -2.225348 -0.317782 1.402804 17 16 0 -2.201756 -0.385891 -0.059457 18 1 0 -0.801141 -1.539375 -1.632194 19 1 0 -0.744548 2.090028 0.835609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489612 0.7369096 0.6156132 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.22078 0.08677 -0.01501 0.45342 -0.10455 2 1PX -0.04335 0.08734 0.00321 0.09112 -0.03329 3 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 4 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 5 2 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14114 6 1PX -0.05298 0.10720 -0.06751 -0.08009 0.09554 7 1PY 0.01736 0.05702 0.05010 -0.14395 -0.13095 8 1PZ 0.00123 0.01812 -0.01156 -0.03324 0.00311 9 3 C 1S 0.13481 0.37695 0.08397 -0.08717 -0.40046 10 1PX -0.04686 0.08878 -0.12519 -0.08307 0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07267 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15987 0.14883 0.36716 -0.17336 -0.25600 14 1PX -0.05354 0.05724 -0.13867 -0.00998 -0.20527 15 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 16 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 17 5 H 1S 0.01986 0.09968 -0.04913 0.11596 0.09272 18 6 H 1S 0.08061 0.03206 -0.02511 0.19626 -0.03724 19 7 C 1S 0.05639 0.33993 -0.14653 0.22394 0.23061 20 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 21 1PY 0.02136 0.12818 -0.03648 -0.00817 0.01163 22 1PZ -0.00119 0.01069 -0.00839 -0.02594 0.02451 23 8 C 1S 0.04281 0.35052 -0.06841 -0.31485 -0.17528 24 1PX -0.02223 -0.02263 -0.05806 -0.03069 0.18253 25 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 26 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02526 27 9 H 1S 0.04355 0.05946 0.13822 -0.08629 -0.11706 28 10 C 1S 0.02334 0.33004 -0.15135 -0.27939 0.21819 29 1PX -0.01520 -0.11703 0.02936 0.05482 0.04731 30 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 31 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00564 32 11 C 1S 0.02551 0.32918 -0.16872 -0.08305 0.39497 33 1PX -0.01645 -0.10608 0.03763 -0.05664 -0.02482 34 1PY 0.00578 0.07176 -0.02725 -0.10690 0.01219 35 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 36 12 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 38 14 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 39 15 O 1S 0.31766 0.03096 0.63193 -0.07068 0.41990 40 1PX 0.04864 0.05266 0.17323 -0.04220 -0.06523 41 1PY -0.10230 0.02504 0.02525 -0.06977 -0.07048 42 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02653 43 16 O 1S 0.47689 -0.21005 -0.35818 -0.24806 -0.06448 44 1PX 0.03154 0.00182 0.00813 0.01972 -0.00556 45 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 46 1PZ -0.27573 0.09663 0.13304 0.05800 0.00455 47 17 S 1S 0.57487 -0.13890 -0.09924 0.05088 0.06378 48 1PX 0.13583 0.02081 0.06350 0.10849 -0.00647 49 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 50 1PZ 0.20560 -0.10459 -0.20841 -0.14421 -0.06388 51 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 52 1D+1 -0.01471 0.00182 -0.00188 -0.00671 -0.00254 53 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 54 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 55 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 56 18 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 57 19 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S -0.26771 0.31417 -0.13782 0.06765 0.23354 2 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 3 1PY -0.01929 -0.06455 0.11170 -0.13229 -0.14150 4 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 5 2 C 1S 0.09536 -0.20256 -0.15153 -0.24705 -0.13560 6 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12457 7 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 8 1PZ 0.02589 -0.03970 0.03569 -0.00276 -0.04632 9 3 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 10 1PX -0.12418 -0.18620 -0.04455 0.16048 0.14667 11 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 12 1PZ -0.02032 -0.01275 0.01566 0.05687 -0.00947 13 4 C 1S 0.26708 0.36173 0.00264 0.05393 -0.19461 14 1PX -0.02459 0.00780 0.20653 0.02025 0.03711 15 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 16 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 17 5 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 18 6 H 1S -0.10376 0.16849 -0.11298 0.09992 0.15518 19 7 C 1S 0.35181 -0.09059 -0.01114 0.33025 -0.15383 20 1PX 0.04389 0.14616 0.23183 0.05533 0.21922 21 1PY 0.00385 -0.06532 0.01943 -0.17906 -0.00438 22 1PZ 0.00774 0.01799 0.04304 -0.00653 0.02356 23 8 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 24 1PX -0.13419 0.09428 -0.22512 -0.03828 -0.24277 25 1PY 0.01744 0.04459 -0.01659 0.17713 0.00780 26 1PZ -0.01981 0.02017 -0.03310 0.01075 -0.05331 27 9 H 1S 0.12787 0.19485 -0.03883 0.07557 -0.08692 28 10 C 1S -0.30406 0.20383 -0.20000 -0.18957 -0.19935 29 1PX 0.04539 0.12800 0.01357 -0.14635 -0.07433 30 1PY -0.14217 -0.12150 -0.18576 0.18239 -0.14813 31 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03112 32 11 C 1S 0.15406 0.27756 0.24142 -0.07822 0.20996 33 1PX -0.10784 0.12862 0.00812 -0.17035 0.08509 34 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 35 1PZ -0.03359 0.02523 -0.00836 -0.04837 -0.00198 36 12 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 38 14 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 39 15 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22709 40 1PX 0.13402 0.17673 -0.12975 -0.05777 -0.00483 41 1PY 0.18873 0.14534 -0.27954 -0.01298 0.07393 42 1PZ 0.02177 0.01943 0.03768 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0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85441 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47907 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52062 42 1PZ 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27 9 H 1S 0.84476 28 10 C 1S 1.10438 29 1PX 1.04546 30 1PY 0.99291 31 1PZ 1.01526 32 11 C 1S 1.10459 33 1PX 1.02899 34 1PY 1.00156 35 1PZ 0.98389 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85441 39 15 O 1S 1.86818 40 1PX 1.47907 41 1PY 1.52062 42 1PZ 1.70435 43 16 O 1S 1.88527 44 1PX 1.77376 45 1PY 1.70570 46 1PZ 1.32687 47 17 S 1S 1.83092 48 1PX 1.04360 49 1PY 0.76800 50 1PZ 0.78725 51 1D 0 0.08237 52 1D+1 0.10890 53 1D-1 0.10134 54 1D+2 0.02243 55 1D-2 0.03931 56 18 H 1S 0.80515 57 19 H 1S 0.85289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896927 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019480 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847935 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807096 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201292 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142168 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844764 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158012 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119033 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572229 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691596 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805153 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852888 Mulliken charges: 1 1 C -0.606978 2 C 0.103073 3 C -0.092751 4 C -0.019480 5 H 0.152065 6 H 0.192904 7 C -0.201292 8 C -0.142168 9 H 0.155236 10 C -0.158012 11 C -0.119033 12 H 0.147644 13 H 0.149182 14 H 0.145595 15 O -0.572229 16 O -0.691596 17 S 1.215884 18 H 0.194847 19 H 0.147112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219227 2 C 0.103073 3 C -0.092751 4 C 0.282867 7 C -0.049227 8 C 0.005476 10 C -0.008830 11 C 0.026562 15 O -0.572229 16 O -0.691596 17 S 1.215884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235208570D+02 E-N=-6.145780659946D+02 KE=-3.440770507710D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938734 2 O -1.103578 -1.089002 3 O -1.065811 -0.917317 4 O -1.003197 -0.996264 5 O -0.980780 -0.942757 6 O -0.920396 -0.884438 7 O -0.861071 -0.837724 8 O -0.810156 -0.726946 9 O -0.785169 -0.775381 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616401 -0.549610 13 O -0.590190 -0.545388 14 O -0.587718 -0.554727 15 O -0.572346 -0.572009 16 O -0.545467 -0.494896 17 O -0.535346 -0.463341 18 O -0.526527 -0.505352 19 O -0.515158 -0.451702 20 O -0.487796 -0.437057 21 O -0.474578 -0.430443 22 O -0.468024 -0.415082 23 O -0.450906 -0.407457 24 O -0.445708 -0.378491 25 O -0.409661 -0.292053 26 O -0.396658 -0.290021 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272180 30 V 0.004053 -0.286048 31 V 0.005500 -0.279954 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127089 35 V 0.090081 -0.244026 36 V 0.111623 -0.130466 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208457 41 V 0.174441 -0.172413 42 V 0.178261 -0.223527 43 V 0.180069 -0.225847 44 V 0.185533 -0.201706 45 V 0.192955 -0.249391 46 V 0.200424 -0.249353 47 V 0.202210 -0.236704 48 V 0.206749 -0.196383 49 V 0.209258 -0.238109 50 V 0.210838 -0.180776 51 V 0.216917 -0.144850 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123001 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770507710D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|C8H8O2S1|JHT114|08-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.9061910109,1.0380470501,-0.11 85594408|C,-5.221645536,1.4909571615,-0.6532683633|C,-5.419472222,2.76 13908132,-1.219335375|C,-4.3223421476,3.775558749,-1.4023481081|H,-6.1 657107665,-0.3836996584,-0.1227739031|H,-3.7630130451,-0.0478983726,-0 .2866873233|C,-6.3116931326,0.6035223526,-0.5582448064|C,-6.6973096338 ,3.122677248,-1.6821726094|H,-4.6045754599,4.7684093191,-0.9910610846| C,-7.7695739195,2.2381796638,-1.5822116106|C,-7.5743662811,0.971967744 5,-1.0180007458|H,-6.8520637549,4.1056298529,-2.1267238628|H,-8.753993 4215,2.5293350305,-1.9434076765|H,-8.4077365793,0.275578523,-0.9404792 719|O,-3.118934453,3.4860901824,-0.6919463589|O,-2.3818941837,1.554128 5222,-2.2373647822|S,-2.4818925102,1.9291835829,-0.8257217965|H,-3.879 1081223,1.1871594411,0.9806392877|H,-4.0655962603,3.8819573441,-2.4790 001685||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.188e-0 09|RMSF=2.514e-005|Dipole=-0.5966053,-0.079294,1.091607|PG=C01 [X(C8H8 O2S1)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 19:13:25 2018. 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9061910109,1.0380470501,-0.1185594408 C,0,-5.221645536,1.4909571615,-0.6532683633 C,0,-5.419472222,2.7613908132,-1.219335375 C,0,-4.3223421476,3.775558749,-1.4023481081 H,0,-6.1657107665,-0.3836996584,-0.1227739031 H,0,-3.7630130451,-0.0478983726,-0.2866873233 C,0,-6.3116931326,0.6035223526,-0.5582448064 C,0,-6.6973096338,3.122677248,-1.6821726094 H,0,-4.6045754599,4.7684093191,-0.9910610846 C,0,-7.7695739195,2.2381796638,-1.5822116106 C,0,-7.5743662811,0.9719677445,-1.0180007458 H,0,-6.8520637549,4.1056298529,-2.1267238628 H,0,-8.7539934215,2.5293350305,-1.9434076765 H,0,-8.4077365793,0.275578523,-0.9404792719 O,0,-3.118934453,3.4860901824,-0.6919463589 O,0,-2.3818941837,1.5541285222,-2.2373647822 S,0,-2.4818925102,1.9291835829,-0.8257217965 H,0,-3.8791081223,1.1871594411,0.9806392877 H,0,-4.0655962603,3.8819573441,-2.4790001685 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1082 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.8229 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4048 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1111 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.4271 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1119 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3934 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3936 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3999 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.9395 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 113.6958 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.6394 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 108.6177 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 106.1904 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.4298 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9319 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.8573 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2007 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.7557 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.5317 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.692 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 111.833 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 114.6729 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 110.5174 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 102.1914 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 109.3634 calculate D2E/DX2 analytically ! ! A18 A(15,4,19) 107.8602 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6282 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8195 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5521 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8297 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.669 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5012 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.7157 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.1586 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.1256 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9024 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0657 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0317 calculate D2E/DX2 analytically ! ! A31 A(4,15,17) 117.7753 calculate D2E/DX2 analytically ! ! A32 A(1,17,15) 97.1989 calculate D2E/DX2 analytically ! ! A33 A(1,17,16) 107.5891 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.7901 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -145.8814 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 35.2799 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -23.1135 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 158.0479 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 97.1476 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -81.6911 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,15) 45.6149 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,16) -67.8411 calculate D2E/DX2 analytically ! ! D9 D(6,1,17,15) 169.6491 calculate D2E/DX2 analytically ! ! D10 D(6,1,17,16) 56.1932 calculate D2E/DX2 analytically ! ! D11 D(18,1,17,15) -75.885 calculate D2E/DX2 analytically ! ! D12 D(18,1,17,16) 170.6591 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.751 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -178.9547 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -178.4252 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) -0.1309 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) -1.254 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) 178.9182 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) 179.8627 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) 0.0349 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -129.2248 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -13.4779 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,19) 108.6817 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 52.4364 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,15) 168.1833 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,19) -69.6571 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) 0.2097 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) -179.6636 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) 178.6224 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) -1.2509 calculate D2E/DX2 analytically ! ! D31 D(3,4,15,17) 48.6329 calculate D2E/DX2 analytically ! ! D32 D(9,4,15,17) 169.8283 calculate D2E/DX2 analytically ! ! D33 D(19,4,15,17) -74.9577 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.0136 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.8661 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.8415 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) 0.0381 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.1886 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.9649 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.6849 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.1616 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.0895 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.7902 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.936 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.0564 calculate D2E/DX2 analytically ! ! D46 D(4,15,17,1) -61.0427 calculate D2E/DX2 analytically ! ! D47 D(4,15,17,16) 50.621 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 -3.906191 1.038047 -0.118559 2 6 0 -5.221646 1.490957 -0.653268 3 6 0 -5.419472 2.761391 -1.219335 4 6 0 -4.322342 3.775559 -1.402348 5 1 0 -6.165711 -0.383700 -0.122774 6 1 0 -3.763013 -0.047898 -0.286687 7 6 0 -6.311693 0.603522 -0.558245 8 6 0 -6.697310 3.122677 -1.682173 9 1 0 -4.604575 4.768409 -0.991061 10 6 0 -7.769574 2.238180 -1.582212 11 6 0 -7.574366 0.971968 -1.018001 12 1 0 -6.852064 4.105630 -2.126724 13 1 0 -8.753993 2.529335 -1.943408 14 1 0 -8.407737 0.275579 -0.940479 15 8 0 -3.118934 3.486090 -0.691946 16 8 0 -2.381894 1.554129 -2.237365 17 16 0 -2.481893 1.929184 -0.825722 18 1 0 -3.879108 1.187159 0.980639 19 1 0 -4.065596 3.881957 -2.479000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490457 0.000000 3 C 2.543942 1.404838 0.000000 4 C 3.052092 2.566958 1.505232 0.000000 5 H 2.669609 2.164953 3.413343 4.725965 0.000000 6 H 1.108172 2.151759 3.392019 4.021986 2.431581 7 C 2.483662 1.408820 2.426828 3.838208 1.088831 8 C 3.818496 2.428732 1.406277 2.478916 3.874145 9 H 3.894175 3.352100 2.178139 1.111110 5.453008 10 C 4.302130 2.813044 2.434832 3.778795 3.402438 11 C 3.777416 2.436734 2.808227 4.310859 2.150250 12 H 4.703292 3.415530 2.163943 2.652010 4.963968 13 H 5.390287 3.901304 3.420111 4.635229 4.301126 14 H 4.639054 3.422106 3.897018 5.399410 2.475878 15 O 2.634665 2.898870 2.468968 1.427113 4.958032 16 O 2.660669 3.252313 3.423558 3.065509 4.748046 17 S 1.822863 2.779933 3.078453 2.669991 4.406141 18 H 1.109597 2.136435 3.113007 3.546110 2.985577 19 H 3.699313 3.222829 2.162268 1.111944 5.306422 6 7 8 9 10 6 H 0.000000 7 C 2.644591 0.000000 8 C 4.539827 2.785329 0.000000 9 H 4.939756 4.521931 2.750565 0.000000 10 C 4.791353 2.417856 1.393585 4.094965 0.000000 11 C 4.012650 1.393367 2.415762 4.820099 1.399904 12 H 5.493611 3.875162 1.089849 2.603884 2.150741 13 H 5.856342 3.404741 2.156443 4.810207 1.088263 14 H 4.701653 2.155701 3.403181 5.886605 2.161221 15 O 3.614989 4.303578 3.730601 1.985180 4.896764 16 O 2.877346 4.377947 4.625083 4.101852 5.470306 17 S 2.416750 4.061563 4.464043 3.548848 5.350451 18 H 1.773404 2.937051 4.333481 4.152018 4.775832 19 H 4.510162 4.413886 2.852605 1.813907 4.150384 11 12 13 14 15 11 C 0.000000 12 H 3.401592 0.000000 13 H 2.161780 2.477024 0.000000 14 H 1.088795 4.300766 2.491019 0.000000 15 O 5.126207 4.047057 5.851105 6.191977 0.000000 16 O 5.365401 5.148283 6.452991 6.295028 2.581477 17 S 5.185222 5.052516 6.399113 6.153309 1.687506 18 H 4.206638 5.197272 5.840890 5.003014 2.942871 19 H 4.786860 2.817540 4.908922 5.850401 2.060689 16 17 18 19 16 O 0.000000 17 S 1.464036 0.000000 18 H 3.568174 2.401198 0.000000 19 H 2.883059 3.009115 4.389285 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 -0.727482 -1.342920 -0.542614 2 6 0 0.559207 -0.652495 -0.243940 3 6 0 0.662692 0.741122 -0.100091 4 6 0 -0.512611 1.678853 -0.171148 5 1 0 1.646527 -2.524573 -0.235062 6 1 0 -0.770151 -2.332945 -0.046556 7 6 0 1.719097 -1.443547 -0.127041 8 6 0 1.917717 1.319827 0.159965 9 1 0 -0.330811 2.516434 -0.878234 10 6 0 3.059492 0.528742 0.272269 11 6 0 2.958303 -0.860107 0.128765 12 1 0 1.999672 2.400223 0.277427 13 1 0 4.025360 0.988158 0.473147 14 1 0 3.846484 -1.483390 0.218914 15 8 0 -1.707376 1.098137 -0.692644 16 8 0 -2.225348 -0.317782 1.402804 17 16 0 -2.201756 -0.385891 -0.059457 18 1 0 -0.801141 -1.539375 -1.632194 19 1 0 -0.744548 2.090028 0.835609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489612 0.7369096 0.6156132 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.374741807791 -2.537750531589 -1.025391328395 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 1.056748021917 -1.233035973952 -0.460978955428 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.252307075126 1.400517838331 -0.189145186051 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 -0.968693487365 3.172571912713 -0.323423171577 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 3.111484632447 -4.770751982494 -0.444201926547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.455374210305 -4.408627348044 -0.087977616687 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 C7 Shell 7 SP 6 bf 19 - 22 3.248622632585 -2.727907987170 -0.240073435891 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 C8 Shell 8 SP 6 bf 23 - 26 3.623959598401 2.494111007646 0.302289903178 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 H9 Shell 9 S 6 bf 27 - 27 -0.625142363895 4.755371623096 -1.659622661653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.781602436857 0.999176788882 0.514513105978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.590382906735 -1.625366496059 0.243331131685 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.778832498769 4.535764398606 0.524261139537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.606827998392 1.867347527889 0.894117843232 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 7.268801739040 -2.803200182090 0.413686862044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.226473037330 2.075178719448 -1.308907233926 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 O16 Shell 16 SP 6 bf 43 - 46 -4.205297663159 -0.600521178397 2.650914519239 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 S17 Shell 17 SPD 6 bf 47 - 55 -4.160716335426 -0.729227883589 -0.112357857479 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 H18 Shell 18 S 6 bf 56 - 56 -1.513936560148 -2.908997601639 -3.084399904195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.406991022379 3.949580020885 1.579071320427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235208570 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_endo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081819241E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.22078 0.08677 -0.01501 0.45342 -0.10455 2 1PX -0.04335 0.08734 0.00321 0.09112 -0.03329 3 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 4 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 5 2 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14114 6 1PX -0.05298 0.10720 -0.06751 -0.08009 0.09554 7 1PY 0.01736 0.05702 0.05010 -0.14395 -0.13095 8 1PZ 0.00123 0.01812 -0.01156 -0.03324 0.00311 9 3 C 1S 0.13481 0.37695 0.08397 -0.08717 -0.40046 10 1PX -0.04686 0.08878 -0.12519 -0.08307 0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07267 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15987 0.14883 0.36716 -0.17336 -0.25600 14 1PX -0.05354 0.05724 -0.13867 -0.00998 -0.20527 15 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 16 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 17 5 H 1S 0.01986 0.09968 -0.04913 0.11596 0.09272 18 6 H 1S 0.08061 0.03206 -0.02511 0.19626 -0.03724 19 7 C 1S 0.05639 0.33993 -0.14653 0.22394 0.23061 20 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 21 1PY 0.02136 0.12818 -0.03648 -0.00817 0.01163 22 1PZ -0.00119 0.01069 -0.00839 -0.02594 0.02451 23 8 C 1S 0.04281 0.35052 -0.06841 -0.31485 -0.17528 24 1PX -0.02223 -0.02263 -0.05806 -0.03069 0.18253 25 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 26 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02526 27 9 H 1S 0.04355 0.05946 0.13822 -0.08629 -0.11706 28 10 C 1S 0.02334 0.33004 -0.15135 -0.27939 0.21819 29 1PX -0.01520 -0.11703 0.02936 0.05482 0.04731 30 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 31 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00564 32 11 C 1S 0.02551 0.32918 -0.16872 -0.08305 0.39497 33 1PX -0.01645 -0.10608 0.03763 -0.05664 -0.02482 34 1PY 0.00578 0.07176 -0.02725 -0.10690 0.01219 35 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 36 12 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 38 14 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 39 15 O 1S 0.31766 0.03096 0.63193 -0.07068 0.41990 40 1PX 0.04864 0.05266 0.17323 -0.04220 -0.06523 41 1PY -0.10230 0.02504 0.02525 -0.06977 -0.07048 42 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02653 43 16 O 1S 0.47689 -0.21005 -0.35818 -0.24806 -0.06448 44 1PX 0.03154 0.00182 0.00813 0.01972 -0.00556 45 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 46 1PZ -0.27573 0.09663 0.13304 0.05800 0.00455 47 17 S 1S 0.57487 -0.13890 -0.09924 0.05088 0.06378 48 1PX 0.13583 0.02081 0.06350 0.10849 -0.00647 49 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 50 1PZ 0.20560 -0.10459 -0.20841 -0.14421 -0.06388 51 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 52 1D+1 -0.01471 0.00182 -0.00188 -0.00671 -0.00254 53 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 54 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 55 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 56 18 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 57 19 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S -0.26771 0.31417 -0.13782 0.06765 0.23354 2 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 3 1PY -0.01929 -0.06455 0.11170 -0.13229 -0.14150 4 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 5 2 C 1S 0.09536 -0.20256 -0.15153 -0.24705 -0.13560 6 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12457 7 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 8 1PZ 0.02589 -0.03970 0.03569 -0.00276 -0.04632 9 3 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 10 1PX -0.12418 -0.18620 -0.04455 0.16048 0.14667 11 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 12 1PZ -0.02032 -0.01275 0.01566 0.05687 -0.00947 13 4 C 1S 0.26708 0.36173 0.00264 0.05393 -0.19461 14 1PX -0.02459 0.00780 0.20653 0.02025 0.03711 15 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 16 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 17 5 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 18 6 H 1S -0.10376 0.16849 -0.11298 0.09992 0.15518 19 7 C 1S 0.35181 -0.09059 -0.01114 0.33025 -0.15383 20 1PX 0.04389 0.14616 0.23183 0.05533 0.21922 21 1PY 0.00385 -0.06532 0.01943 -0.17906 -0.00438 22 1PZ 0.00774 0.01799 0.04304 -0.00653 0.02356 23 8 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 24 1PX -0.13419 0.09428 -0.22512 -0.03828 -0.24277 25 1PY 0.01744 0.04459 -0.01659 0.17713 0.00780 26 1PZ -0.01981 0.02017 -0.03310 0.01075 -0.05331 27 9 H 1S 0.12787 0.19485 -0.03883 0.07557 -0.08692 28 10 C 1S -0.30406 0.20383 -0.20000 -0.18957 -0.19935 29 1PX 0.04539 0.12800 0.01357 -0.14635 -0.07433 30 1PY -0.14217 -0.12150 -0.18576 0.18239 -0.14813 31 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03112 32 11 C 1S 0.15406 0.27756 0.24142 -0.07822 0.20996 33 1PX -0.10784 0.12862 0.00812 -0.17035 0.08509 34 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 35 1PZ -0.03359 0.02523 -0.00836 -0.04837 -0.00198 36 12 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 38 14 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 39 15 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22709 40 1PX 0.13402 0.17673 -0.12975 -0.05777 -0.00483 41 1PY 0.18873 0.14534 -0.27954 -0.01298 0.07393 42 1PZ 0.02177 0.01943 0.03768 0.00463 -0.16501 43 16 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 44 1PX -0.02055 0.02327 0.01835 -0.00439 -0.00856 45 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03442 46 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 47 17 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 48 1PX -0.10946 0.07918 0.05871 -0.00423 0.01589 49 1PY 0.01026 -0.18419 0.05591 -0.02318 -0.07843 50 1PZ 0.17816 -0.00169 -0.13376 -0.03988 -0.01459 51 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 52 1D+1 0.01156 -0.00260 -0.00681 -0.00199 -0.00783 53 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 54 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 55 1D-2 0.01018 -0.02357 0.00515 -0.00659 -0.01476 56 18 H 1S -0.13197 0.16029 -0.07217 0.05891 0.19157 57 19 H 1S 0.11726 0.17865 0.01137 0.06189 -0.18265 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S 0.02314 -0.06459 0.06724 -0.01789 -0.00307 2 1PX -0.26114 -0.07567 0.04921 0.19625 -0.11318 3 1PY -0.07680 0.21658 0.06356 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0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85441 39 15 O 1S 0.00000 0.00000 0.00000 1.86818 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47907 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52062 42 1PZ 0.00000 1.70435 43 16 O 1S 0.00000 0.00000 1.88527 44 1PX 0.00000 0.00000 0.00000 1.77376 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70570 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.32687 47 17 S 1S 0.00000 1.83092 48 1PX 0.00000 0.00000 1.04360 49 1PY 0.00000 0.00000 0.00000 0.76800 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78725 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08237 52 1D+1 0.00000 0.10890 53 1D-1 0.00000 0.00000 0.10134 54 1D+2 0.00000 0.00000 0.00000 0.02243 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.03931 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80515 57 19 H 1S 0.00000 0.85289 Gross orbital populations: 1 1 1 C 1S 1.13369 2 1PX 1.11261 3 1PY 1.16915 4 1PZ 1.19152 5 2 C 1S 1.07825 6 1PX 0.91968 7 1PY 0.93782 8 1PZ 0.96117 9 3 C 1S 1.10259 10 1PX 0.97858 11 1PY 0.98096 12 1PZ 1.03063 13 4 C 1S 1.09745 14 1PX 0.82956 15 1PY 0.99120 16 1PZ 1.10127 17 5 H 1S 0.84793 18 6 H 1S 0.80710 19 7 C 1S 1.10919 20 1PX 0.98329 21 1PY 1.07185 22 1PZ 1.03697 23 8 C 1S 1.10518 24 1PX 0.97016 25 1PY 1.06471 26 1PZ 1.00211 27 9 H 1S 0.84476 28 10 C 1S 1.10438 29 1PX 1.04546 30 1PY 0.99291 31 1PZ 1.01526 32 11 C 1S 1.10459 33 1PX 1.02899 34 1PY 1.00156 35 1PZ 0.98389 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85441 39 15 O 1S 1.86818 40 1PX 1.47907 41 1PY 1.52062 42 1PZ 1.70435 43 16 O 1S 1.88527 44 1PX 1.77376 45 1PY 1.70570 46 1PZ 1.32687 47 17 S 1S 1.83092 48 1PX 1.04360 49 1PY 0.76800 50 1PZ 0.78725 51 1D 0 0.08237 52 1D+1 0.10890 53 1D-1 0.10134 54 1D+2 0.02243 55 1D-2 0.03931 56 18 H 1S 0.80515 57 19 H 1S 0.85289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896927 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019480 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847935 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807096 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201292 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142168 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844764 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158013 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119033 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572229 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691596 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805153 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852888 Mulliken charges: 1 1 C -0.606978 2 C 0.103073 3 C -0.092751 4 C -0.019480 5 H 0.152065 6 H 0.192904 7 C -0.201292 8 C -0.142168 9 H 0.155236 10 C -0.158013 11 C -0.119033 12 H 0.147644 13 H 0.149182 14 H 0.145595 15 O -0.572229 16 O -0.691596 17 S 1.215884 18 H 0.194847 19 H 0.147112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219227 2 C 0.103073 3 C -0.092751 4 C 0.282867 7 C -0.049227 8 C 0.005476 10 C -0.008830 11 C 0.026562 15 O -0.572229 16 O -0.691596 17 S 1.215884 APT charges: 1 1 C -0.813891 2 C 0.192382 3 C -0.109764 4 C 0.083818 5 H 0.178507 6 H 0.217878 7 C -0.242761 8 C -0.124428 9 H 0.131764 10 C -0.241835 11 C -0.133487 12 H 0.170479 13 H 0.188373 14 H 0.180702 15 O -0.781052 16 O -0.775177 17 S 1.564304 18 H 0.200806 19 H 0.113398 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.395208 2 C 0.192382 3 C -0.109764 4 C 0.328980 7 C -0.064254 8 C 0.046051 10 C -0.053462 11 C 0.047215 15 O -0.781052 16 O -0.775177 17 S 1.564304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235208570D+02 E-N=-6.145780660006D+02 KE=-3.440770507628D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938734 2 O -1.103578 -1.089002 3 O -1.065811 -0.917317 4 O -1.003197 -0.996264 5 O -0.980780 -0.942757 6 O -0.920396 -0.884438 7 O -0.861071 -0.837724 8 O -0.810156 -0.726946 9 O -0.785169 -0.775381 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616401 -0.549610 13 O -0.590190 -0.545388 14 O -0.587718 -0.554727 15 O -0.572346 -0.572009 16 O -0.545467 -0.494896 17 O -0.535346 -0.463341 18 O -0.526527 -0.505352 19 O -0.515158 -0.451702 20 O -0.487796 -0.437057 21 O -0.474578 -0.430443 22 O -0.468024 -0.415082 23 O -0.450906 -0.407457 24 O -0.445708 -0.378491 25 O -0.409661 -0.292053 26 O -0.396658 -0.290021 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272180 30 V 0.004053 -0.286048 31 V 0.005500 -0.279954 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127089 35 V 0.090081 -0.244026 36 V 0.111623 -0.130466 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208457 41 V 0.174441 -0.172413 42 V 0.178261 -0.223527 43 V 0.180069 -0.225847 44 V 0.185533 -0.201706 45 V 0.192955 -0.249391 46 V 0.200424 -0.249353 47 V 0.202210 -0.236704 48 V 0.206749 -0.196383 49 V 0.209258 -0.238109 50 V 0.210838 -0.180776 51 V 0.216917 -0.144850 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123001 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770507628D+01 Exact polarizability: 119.843 -0.605 102.519 1.171 0.691 50.095 Approx polarizability: 87.923 0.831 93.836 2.988 0.626 44.299 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 --- -0.6611 -0.1315 -0.0931 0.7765 0.9781 2.7361 Low frequencies --- 28.0324 97.3008 141.4345 Diagonal vibrational polarizability: 183.4883300 48.6249694 58.5425828 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 -- 28.0316 97.3007 141.4345 Red. masses -- 4.1177 5.3534 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7003 9.0374 11.4372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 2 6 0.03 -0.01 0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 3 6 0.02 -0.01 0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 0.00 -0.04 0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 5 1 0.06 0.01 -0.02 0.09 0.02 -0.41 -0.05 -0.03 0.20 6 1 0.01 0.05 0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 7 6 0.05 0.01 -0.02 0.04 0.01 -0.22 -0.04 -0.02 0.11 8 6 0.04 0.01 -0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 9 1 0.01 0.11 0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 10 6 0.06 0.03 -0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 11 6 0.07 0.03 -0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 12 1 0.03 0.01 -0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 13 1 0.07 0.04 -0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 14 1 0.09 0.04 -0.22 0.05 0.05 -0.29 -0.05 -0.01 0.14 15 8 0.08 -0.01 -0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 16 8 -0.25 0.06 -0.08 0.14 0.29 0.03 0.18 0.11 -0.03 17 16 -0.03 0.00 -0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 18 1 0.07 -0.31 0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 19 1 -0.09 -0.24 0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.5553 254.8544 294.4476 Red. masses -- 3.1009 3.3824 7.3298 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3686 3.3204 19.5479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 0.02 0.12 -0.16 0.04 -0.08 -0.09 2 6 -0.03 -0.01 0.18 0.05 0.02 -0.02 0.08 -0.19 -0.01 3 6 -0.04 -0.01 0.18 0.06 0.02 0.00 -0.06 -0.19 -0.02 4 6 0.01 0.03 -0.08 0.00 -0.06 -0.01 0.03 -0.07 -0.02 5 1 -0.07 -0.03 0.28 0.02 0.01 0.00 0.27 -0.09 0.12 6 1 -0.07 -0.05 -0.22 0.05 -0.09 -0.61 -0.06 -0.11 -0.17 7 6 -0.04 -0.02 0.16 0.03 0.01 0.00 0.16 -0.08 0.05 8 6 -0.03 -0.01 0.16 0.06 0.01 0.01 -0.12 -0.07 0.01 9 1 0.11 -0.15 -0.27 -0.04 -0.05 -0.02 0.09 -0.23 -0.21 10 6 0.02 0.01 -0.15 0.06 -0.01 -0.01 -0.02 0.07 -0.02 11 6 0.01 0.01 -0.16 0.04 0.00 0.00 0.11 0.06 0.00 12 1 -0.04 -0.03 0.28 0.07 0.01 0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 0.07 -0.01 -0.03 -0.07 0.19 -0.06 14 1 0.05 0.03 -0.38 0.04 -0.02 0.00 0.19 0.16 -0.01 15 8 0.01 -0.01 -0.05 0.03 -0.11 -0.03 -0.23 0.18 0.32 16 8 0.06 -0.05 -0.02 -0.22 0.13 0.06 -0.03 0.28 -0.09 17 16 0.00 0.01 -0.02 -0.04 -0.07 0.08 0.03 -0.03 -0.07 18 1 0.11 0.22 -0.09 -0.03 0.61 -0.26 0.04 0.01 -0.10 19 1 -0.05 0.27 -0.20 -0.03 -0.06 -0.02 0.29 0.16 -0.05 7 8 9 A A A Frequencies -- 339.0015 393.0370 410.0772 Red. masses -- 5.8893 9.0082 2.4848 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3660 26.3150 12.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 2 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 3 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 4 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 5 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 6 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 7 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 8 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 9 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 10 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 11 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 17 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 18 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 19 1 -0.04 0.27 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0808 454.8310 568.7196 Red. masses -- 6.2499 2.7002 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6881 1.4232 1.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 -0.10 -0.21 -0.10 2 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.12 -0.18 0.00 -0.05 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 -0.14 0.01 0.03 4 6 0.21 -0.03 0.02 0.06 0.01 0.01 -0.08 0.16 0.02 5 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 0.05 0.28 0.11 6 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 -0.06 -0.21 -0.12 7 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 0.03 0.31 0.07 8 6 0.07 0.07 0.06 0.01 0.04 -0.09 0.04 -0.29 -0.06 9 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 -0.02 0.15 0.03 10 6 0.10 0.14 -0.07 -0.05 0.02 0.19 0.25 -0.03 0.08 11 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 0.22 0.02 0.00 12 1 -0.05 0.07 0.13 0.00 0.06 -0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 0.14 0.14 0.13 14 1 -0.17 0.06 0.25 0.04 0.08 -0.57 0.09 -0.17 -0.13 15 8 0.22 -0.13 0.17 0.07 -0.01 0.05 -0.01 0.06 -0.06 16 8 0.09 0.07 -0.04 0.01 0.01 -0.02 -0.03 0.00 0.03 17 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.03 18 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 -0.16 -0.22 -0.09 19 1 0.28 0.24 -0.08 0.14 -0.09 0.07 -0.14 0.18 -0.01 13 14 15 A A A Frequencies -- 613.8538 639.2010 663.1219 Red. masses -- 6.2059 3.4261 5.8117 Frc consts -- 1.3778 0.8247 1.5057 IR Inten -- 36.0182 26.4030 68.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 2 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 3 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 4 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 5 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 6 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 7 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 8 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 0.02 0.07 -0.05 9 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 10 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 11 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 17 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 16 17 18 A A A Frequencies -- 747.0176 792.7558 828.0737 Red. masses -- 4.9325 1.2669 4.6034 Frc consts -- 1.6217 0.4691 1.8598 IR Inten -- 22.7598 47.7783 13.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 2 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 5 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 6 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 7 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 8 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 9 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 10 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 11 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8650 873.4667 897.5149 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3236 16.6380 10.1620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 2 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 5 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 6 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 7 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 8 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 9 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 10 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 11 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.01 19 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 22 23 24 A A A Frequencies -- 943.8704 971.1850 984.4314 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2869 8.7473 0.4748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.02 0.01 -0.08 0.02 0.01 -0.12 0.01 0.00 -0.06 4 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 -0.02 -0.01 0.05 5 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 -0.04 -0.02 0.25 6 1 -0.15 0.04 0.05 0.01 -0.01 0.00 -0.06 0.00 0.00 7 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 0.01 0.01 -0.07 8 6 0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 0.11 9 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 0.03 -0.12 -0.09 10 6 -0.02 -0.01 0.09 0.00 0.00 0.00 0.02 0.01 -0.15 11 6 0.00 -0.01 0.04 0.02 0.00 -0.10 -0.02 -0.01 0.13 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 0.08 0.05 -0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 -0.09 -0.06 0.58 14 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 0.09 0.04 -0.52 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 0.06 -0.02 -0.01 19 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 0.01 0.14 -0.03 25 26 27 A A A Frequencies -- 1058.0367 1070.2482 1092.8937 Red. masses -- 2.3512 5.3005 1.7020 Frc consts -- 1.5508 3.5772 1.1978 IR Inten -- 96.2503 123.8562 39.5414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 -0.06 0.00 0.03 0.01 0.01 -0.03 2 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 0.02 -0.04 0.07 3 6 0.05 0.05 0.03 -0.12 -0.16 -0.03 0.03 0.05 0.00 4 6 0.02 0.00 0.00 0.06 0.08 0.02 0.01 -0.01 0.01 5 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 0.16 -0.03 0.10 6 1 -0.58 -0.05 -0.08 0.17 -0.09 -0.13 0.59 -0.01 0.02 7 6 -0.08 0.04 0.02 0.17 -0.05 0.03 -0.04 0.00 -0.03 8 6 -0.07 0.01 -0.01 0.17 0.00 0.03 -0.05 -0.02 -0.01 9 1 -0.06 0.01 -0.01 0.08 0.04 0.03 -0.07 -0.04 -0.05 10 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 -0.05 0.00 11 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 0.01 0.05 0.01 12 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 0.13 -0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 14 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 -0.05 -0.03 0.00 15 8 -0.01 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.01 0.00 16 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 0.13 17 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 0.66 0.13 -0.05 0.14 0.10 -0.02 -0.71 -0.06 0.04 19 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.6153 1151.5143 1155.3862 Red. masses -- 5.7574 1.2212 1.3543 Frc consts -- 4.2143 0.9541 1.0652 IR Inten -- 37.0753 4.8386 4.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 2 6 -0.05 -0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 3 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 0.03 0.00 -0.01 4 6 0.33 0.26 0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 5 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 6 1 0.03 0.10 0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 7 6 -0.02 0.11 0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 8 6 -0.01 0.00 0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 9 1 0.61 0.10 0.18 0.58 0.00 0.17 0.16 0.01 0.04 10 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 0.08 0.05 0.02 11 6 -0.02 0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 -0.16 0.52 0.02 14 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 -0.09 0.01 0.00 19 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 31 32 33 A A A Frequencies -- 1162.5001 1204.4533 1234.9954 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2269 39.4322 44.1220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 2 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 5 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 6 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 7 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 8 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 9 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 10 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 19 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 34 35 36 A A A Frequencies -- 1242.7033 1245.3287 1275.7717 Red. masses -- 1.1664 1.2193 1.4381 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.1008 4.0889 45.8970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 2 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 -0.06 0.01 -0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 4 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 5 1 -0.14 0.01 -0.02 0.02 0.00 0.00 0.31 0.00 0.05 6 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 7 6 -0.05 0.01 -0.01 0.05 0.00 0.01 0.01 0.03 0.00 8 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 9 1 -0.27 0.31 0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 10 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 11 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 12 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 13 1 0.04 -0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 14 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 15 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 19 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 37 38 39 A A A Frequencies -- 1282.1395 1304.3036 1347.7595 Red. masses -- 2.0715 1.3131 4.2126 Frc consts -- 2.0063 1.3162 4.5084 IR Inten -- 32.7036 16.5608 1.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 2 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 5 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 6 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 7 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 8 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 9 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 10 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 11 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 12 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 15 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 40 41 42 A A A Frequencies -- 1477.9082 1535.4707 1645.0464 Red. masses -- 4.6877 4.9086 10.4023 Frc consts -- 6.0326 6.8185 16.5858 IR Inten -- 18.4587 35.5781 0.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.07 -0.05 -0.02 0.00 -0.03 0.00 2 6 -0.24 0.11 -0.03 0.23 0.16 0.05 -0.17 0.44 0.01 3 6 0.26 0.05 0.05 0.17 -0.19 0.01 0.11 -0.32 -0.01 4 6 -0.07 0.01 -0.01 -0.04 0.05 0.00 -0.02 0.04 0.00 5 1 -0.05 -0.14 -0.02 0.49 0.01 0.08 -0.02 -0.04 -0.01 6 1 -0.12 0.00 0.00 -0.09 -0.02 -0.03 -0.20 -0.01 -0.04 7 6 0.00 -0.18 -0.02 -0.20 0.08 -0.03 0.26 -0.13 0.03 8 6 -0.06 -0.18 -0.03 -0.20 -0.04 -0.04 -0.34 0.19 -0.04 9 1 0.07 0.02 0.05 -0.11 0.05 0.02 -0.12 0.04 0.03 10 6 -0.17 0.17 -0.01 0.04 0.22 0.03 0.26 -0.40 0.01 11 6 0.20 0.12 0.04 0.00 -0.23 -0.02 -0.08 0.20 0.01 12 1 0.09 -0.15 0.00 0.48 -0.09 0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 0.18 -0.15 0.02 -0.03 0.14 0.01 14 1 -0.22 -0.47 -0.08 0.21 0.14 0.05 -0.07 0.06 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.04 0.00 -0.07 -0.03 0.01 -0.07 0.01 0.00 19 1 0.06 0.04 -0.01 -0.08 0.06 -0.04 -0.08 0.05 -0.06 43 44 45 A A A Frequencies -- 1647.6046 2647.8666 2663.4563 Red. masses -- 10.6798 1.0840 1.0861 Frc consts -- 17.0812 4.4779 4.5394 IR Inten -- 16.6846 51.2350 102.3078 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 2 6 -0.19 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 5 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 7 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.02 0.01 0.09 0.45 -0.33 0.00 0.00 0.00 10 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.02 -0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 0.10 -0.01 0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.5646 2732.0755 2747.7526 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5857 102.8487 26.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 6 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 9 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4850 2757.7692 2767.2988 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0385 205.8662 130.6699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 6 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 7 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 9 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 10 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 11 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.820282449.067252931.61565 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.4 (Joules/Mol) 85.03475 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 139.99 203.49 324.52 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.85 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.38 2209.20 2366.85 2370.53 3809.68 3832.11 3901.33 3930.84 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136602D-45 -45.864543 -105.607012 Total V=0 0.292611D+17 16.466291 37.915036 Vib (Bot) 0.181531D-59 -59.741050 -137.558852 Vib (Bot) 1 0.738690D+01 0.868462 1.999709 Vib (Bot) 2 0.211030D+01 0.324344 0.746829 Vib (Bot) 3 0.143711D+01 0.157489 0.362633 Vib (Bot) 4 0.874899D+00 -0.058042 -0.133647 Vib (Bot) 5 0.764041D+00 -0.116883 -0.269134 Vib (Bot) 6 0.647881D+00 -0.188505 -0.434049 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601322 Vib (Bot) 8 0.455784D+00 -0.341241 -0.785736 Vib (Bot) 9 0.431411D+00 -0.365108 -0.840693 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375553D+00 -0.425329 -0.979355 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305786 Vib (Bot) 13 0.239778D+00 -0.620191 -1.428043 Vib (V=0) 0.388851D+03 2.589783 5.963197 Vib (V=0) 1 0.790381D+01 0.897836 2.067345 Vib (V=0) 2 0.266872D+01 0.426303 0.981600 Vib (V=0) 3 0.202160D+01 0.305696 0.703891 Vib (V=0) 4 0.150769D+01 0.178313 0.410582 Vib (V=0) 5 0.141310D+01 0.150174 0.345789 Vib (V=0) 6 0.131838D+01 0.120041 0.276405 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117656D+01 0.070616 0.162599 Vib (V=0) 9 0.116039D+01 0.064604 0.148757 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051281 0.118078 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018050 -0.000014888 0.000026121 2 6 0.000024004 0.000033463 -0.000013424 3 6 0.000035183 -0.000047989 0.000016264 4 6 -0.000006003 0.000040484 -0.000007151 5 1 0.000011762 -0.000002358 -0.000004189 6 1 0.000010073 0.000005490 -0.000005176 7 6 -0.000068360 -0.000013662 -0.000009047 8 6 -0.000059263 0.000010443 -0.000008687 9 1 0.000000205 -0.000015605 0.000001860 10 6 0.000017238 0.000054439 -0.000022297 11 6 0.000034299 -0.000042711 0.000031760 12 1 0.000006313 -0.000001580 0.000004318 13 1 -0.000003963 -0.000006452 0.000005811 14 1 -0.000006103 0.000002830 -0.000005972 15 8 0.000033609 -0.000056356 -0.000020440 16 8 -0.000003919 0.000010183 0.000037443 17 16 -0.000002572 0.000052161 -0.000028360 18 1 -0.000005109 0.000006421 -0.000007329 19 1 0.000000656 -0.000014316 0.000008495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068360 RMS 0.000025137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059002 RMS 0.000012002 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52486 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 70.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071724 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81656 0.00001 0.00000 -0.00003 -0.00003 2.81652 R2 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R3 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R4 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R5 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R6 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R7 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R8 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R10 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R11 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R12 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R13 2.63308 -0.00002 0.00000 -0.00019 -0.00019 2.63290 R14 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R15 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R16 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R19 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R20 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 A1 1.93626 0.00001 0.00000 0.00019 0.00019 1.93645 A2 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A3 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A4 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A5 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A6 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A7 2.14557 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A8 2.05700 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A10 2.15995 0.00000 0.00000 0.00012 0.00012 2.16006 A11 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A14 2.00142 0.00000 0.00000 0.00016 0.00015 2.00157 A15 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A16 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A17 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A18 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A19 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A20 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A21 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A22 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A23 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A24 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A25 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A26 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A27 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A28 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A29 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A30 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A31 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 A32 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A33 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A34 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 D1 -2.54611 0.00000 0.00000 -0.00108 -0.00108 -2.54719 D2 0.61575 0.00001 0.00000 -0.00078 -0.00078 0.61497 D3 -0.40341 0.00000 0.00000 -0.00121 -0.00121 -0.40462 D4 2.75846 0.00000 0.00000 -0.00091 -0.00091 2.75754 D5 1.69554 0.00000 0.00000 -0.00132 -0.00132 1.69423 D6 -1.42578 0.00000 0.00000 -0.00102 -0.00102 -1.42680 D7 0.79613 0.00000 0.00000 0.00033 0.00033 0.79646 D8 -1.18405 0.00000 0.00000 0.00010 0.00010 -1.18395 D9 2.96094 0.00000 0.00000 0.00039 0.00039 2.96132 D10 0.98076 0.00000 0.00000 0.00015 0.00015 0.98091 D11 -1.32444 0.00000 0.00000 0.00050 0.00050 -1.32395 D12 2.97856 0.00000 0.00000 0.00026 0.00026 2.97883 D13 0.04801 0.00001 0.00000 0.00101 0.00101 0.04902 D14 -3.12335 0.00001 0.00000 0.00095 0.00095 -3.12240 D15 -3.11411 0.00001 0.00000 0.00070 0.00070 -3.11340 D16 -0.00229 0.00001 0.00000 0.00065 0.00065 -0.00164 D17 -0.02189 -0.00001 0.00000 -0.00081 -0.00081 -0.02270 D18 3.12271 -0.00001 0.00000 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 19:13:31 2018.