Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7720. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\endo\Product_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78859 -0.80151 1.20267 C 0.5358 -0.45902 0.6238 C 0.72861 0.8005 0.02498 C -0.35707 1.83638 0.00175 H 1.43642 -2.37051 1.08819 H -0.96172 -0.26946 2.15671 C 1.58603 -1.39158 0.63655 C 1.96899 1.10904 -0.55413 H -0.28625 2.4947 -0.88995 C 3.01056 0.18067 -0.53087 C 2.81763 -1.07114 0.06487 H 2.12095 2.07754 -1.02956 H 3.96989 0.42711 -0.982 H 3.62825 -1.79838 0.07685 S -2.08511 -0.29027 0.00735 O -1.70068 1.33609 -0.04408 H -0.32953 2.45915 0.92174 H -0.88988 -1.87829 1.42411 O -1.80758 -0.98038 -1.24748 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) 1.106 estimate D2E/DX2 ! ! R3 R(1,15) 1.8361 estimate D2E/DX2 ! ! R4 R(1,18) 1.104 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) 1.1107 estimate D2E/DX2 ! ! R10 R(4,16) 1.4345 estimate D2E/DX2 ! ! R11 R(4,17) 1.1113 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(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3958 estimate D2E/DX2 ! ! A2 A(2,1,15) 108.1613 estimate D2E/DX2 ! ! A3 A(2,1,18) 112.6362 estimate D2E/DX2 ! ! A4 A(6,1,15) 108.4866 estimate D2E/DX2 ! ! A5 A(6,1,18) 106.3688 estimate D2E/DX2 ! ! A6 A(15,1,18) 109.7175 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6129 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6671 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.6986 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6686 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.557 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.7706 estimate D2E/DX2 ! ! A13 A(3,4,9) 112.0503 estimate D2E/DX2 ! ! A14 A(3,4,16) 115.9361 estimate D2E/DX2 ! ! A15 A(3,4,17) 110.8587 estimate D2E/DX2 ! ! A16 A(9,4,16) 103.9342 estimate D2E/DX2 ! ! A17 A(9,4,17) 109.3236 estimate D2E/DX2 ! ! A18 A(16,4,17) 104.1883 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.8772 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.2561 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.8654 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.4385 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.9209 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.6401 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.9474 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) 119.9465 estimate D2E/DX2 ! ! A30 A(10,11,14) 119.9522 estimate D2E/DX2 ! ! A31 A(1,15,16) 97.3839 estimate D2E/DX2 ! ! A32 A(1,15,19) 107.0946 estimate D2E/DX2 ! ! A33 A(16,15,19) 112.9531 estimate D2E/DX2 ! ! A34 A(4,16,15) 123.6163 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -74.0603 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 107.629 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 45.0791 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -133.2316 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 166.5119 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -11.7988 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -59.2825 estimate D2E/DX2 ! ! D8 D(2,1,15,19) 57.5426 estimate D2E/DX2 ! ! D9 D(6,1,15,16) 61.6814 estimate D2E/DX2 ! ! D10 D(6,1,15,19) 178.5065 estimate D2E/DX2 ! ! D11 D(18,1,15,16) 177.4976 estimate D2E/DX2 ! ! D12 D(18,1,15,19) -65.6773 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 2.4631 estimate D2E/DX2 ! ! D14 D(1,2,3,8) -178.2561 estimate D2E/DX2 ! ! D15 D(7,2,3,4) -179.2096 estimate D2E/DX2 ! ! D16 D(7,2,3,8) 0.0711 estimate D2E/DX2 ! ! D17 D(1,2,7,5) -0.9632 estimate D2E/DX2 ! ! D18 D(1,2,7,11) 178.622 estimate D2E/DX2 ! ! D19 D(3,2,7,5) -179.2725 estimate D2E/DX2 ! ! D20 D(3,2,7,11) 0.3127 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -150.0341 estimate D2E/DX2 ! ! D22 D(2,3,4,16) -30.9621 estimate D2E/DX2 ! ! D23 D(2,3,4,17) 87.5273 estimate D2E/DX2 ! ! D24 D(8,3,4,9) 30.6797 estimate D2E/DX2 ! ! D25 D(8,3,4,16) 149.7516 estimate D2E/DX2 ! ! D26 D(8,3,4,17) -91.759 estimate D2E/DX2 ! ! D27 D(2,3,8,10) -0.4519 estimate D2E/DX2 ! ! D28 D(2,3,8,12) 179.2767 estimate D2E/DX2 ! ! D29 D(4,3,8,10) 178.8498 estimate D2E/DX2 ! ! D30 D(4,3,8,12) -1.4216 estimate D2E/DX2 ! ! D31 D(3,4,16,15) 3.241 estimate D2E/DX2 ! ! D32 D(9,4,16,15) 126.6625 estimate D2E/DX2 ! ! D33 D(17,4,16,15) -118.8565 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.3191 estimate D2E/DX2 ! ! D35 D(2,7,11,14) -179.9489 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 179.2661 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.3637 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.4485 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.9938 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.2808 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.2768 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.0614 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.5684 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.619 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.0108 estimate D2E/DX2 ! ! D46 D(1,15,16,4) 37.3788 estimate D2E/DX2 ! ! D47 D(19,15,16,4) -74.7554 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 -0.788587 -0.801513 1.202666 2 6 0 0.535796 -0.459018 0.623801 3 6 0 0.728606 0.800502 0.024978 4 6 0 -0.357073 1.836378 0.001750 5 1 0 1.436421 -2.370508 1.088185 6 1 0 -0.961718 -0.269455 2.156706 7 6 0 1.586032 -1.391579 0.636553 8 6 0 1.968993 1.109043 -0.554127 9 1 0 -0.286245 2.494703 -0.889954 10 6 0 3.010556 0.180670 -0.530872 11 6 0 2.817625 -1.071136 0.064873 12 1 0 2.120946 2.077543 -1.029558 13 1 0 3.969894 0.427113 -0.981997 14 1 0 3.628247 -1.798375 0.076845 15 16 0 -2.085107 -0.290273 0.007354 16 8 0 -1.700682 1.336092 -0.044078 17 1 0 -0.329530 2.459151 0.921742 18 1 0 -0.889883 -1.878292 1.424114 19 8 0 -1.807578 -0.980376 -1.247477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485388 0.000000 3 C 2.501055 1.407890 0.000000 4 C 2.930337 2.540277 1.500759 0.000000 5 H 2.724979 2.163463 3.418584 4.700516 0.000000 6 H 1.106007 2.151344 2.923400 3.073103 3.362623 7 C 2.511469 1.404574 2.431959 3.820777 1.088419 8 C 3.786924 2.429070 1.403253 2.499720 3.884340 9 H 3.936553 3.419309 2.176543 1.110650 5.527286 10 C 4.289910 2.804801 2.429086 3.790248 3.407016 11 C 3.791047 2.427722 2.805106 4.305384 2.154822 12 H 4.662314 3.417666 2.163675 2.694872 4.973788 13 H 5.378235 3.893179 3.414581 4.655795 4.304744 14 H 4.665794 3.414131 3.894197 5.394427 2.480775 15 S 1.836056 2.697705 3.017794 2.740215 4.230453 16 O 2.637355 2.944540 2.488587 1.434459 4.986213 17 H 3.304782 3.058311 2.162164 1.111301 5.145084 18 H 1.103972 2.165040 3.428269 4.013201 2.401419 19 O 2.659612 3.043829 3.350059 3.405677 4.232176 6 7 8 9 10 6 H 0.000000 7 C 3.171917 0.000000 8 C 4.223498 2.795977 0.000000 9 H 4.168809 4.575897 2.668133 0.000000 10 C 4.817120 2.421594 1.395446 4.043833 0.000000 11 C 4.393392 1.395107 2.420024 4.822957 1.399697 12 H 5.016323 3.885469 1.089549 2.447055 2.153653 13 H 5.887059 3.407366 2.156781 4.732665 1.088383 14 H 5.266042 2.156246 3.406513 5.889692 2.160435 15 S 2.425314 3.884074 4.325399 3.434699 5.145605 16 O 2.822640 4.325036 3.711902 2.014576 4.875216 17 H 3.061060 4.310317 3.046997 1.812562 4.296247 18 H 1.769239 2.643350 4.583752 4.984213 4.824388 19 O 3.579015 3.903235 4.371372 3.810308 5.007591 11 12 13 14 15 11 C 0.000000 12 H 3.405484 0.000000 13 H 2.160651 2.478869 0.000000 14 H 1.089095 4.303350 2.488105 0.000000 15 S 4.964860 4.936863 6.177094 5.909451 0.000000 16 O 5.120714 4.015689 5.819052 6.183607 1.671972 17 H 4.806426 3.155634 5.122348 5.874043 3.387844 18 H 4.030466 5.543846 5.892512 4.715402 2.440814 19 O 4.808638 4.983137 5.952368 5.654303 1.458720 16 17 18 19 16 O 0.000000 17 H 2.018447 0.000000 18 H 3.625637 4.402248 0.000000 19 O 2.612589 4.326717 2.964088 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 0.796275 -1.102552 -0.955547 2 6 0 -0.509622 -0.567234 -0.492463 3 6 0 -0.635854 0.804775 -0.202960 4 6 0 0.504432 1.760086 -0.401467 5 1 0 -1.511124 -2.484754 -0.518582 6 1 0 1.001522 -0.814822 -2.003563 7 6 0 -1.608940 -1.421591 -0.306985 8 6 0 -1.859726 1.302786 0.269526 9 1 0 0.466263 2.609224 0.313411 10 6 0 -2.950118 0.449623 0.443959 11 6 0 -2.823357 -0.914187 0.155677 12 1 0 -1.960533 2.361431 0.506643 13 1 0 -3.896270 0.843130 0.810737 14 1 0 -3.672260 -1.581345 0.298480 15 16 0 2.114330 -0.397417 0.110575 16 8 0 1.818688 1.214647 -0.220086 17 1 0 0.514111 2.154259 -1.440469 18 1 0 0.839695 -2.205141 -0.921420 19 8 0 1.795160 -0.763841 1.485977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720233 0.7881862 0.6593954 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.504741276140 -2.083520649101 -1.805722496427 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 -0.963045553582 -1.071916988477 -0.930619886839 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 -1.201590393953 1.520804476325 -0.383539508017 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 0.953238464417 3.326081081193 -0.758663575390 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 -2.855611052988 -4.695504355538 -0.979978617579 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 1.892602332121 -1.539790923405 -3.786185920207 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 -3.040456163102 -2.686417366007 -0.580118162291 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 -3.514372633851 2.461908929532 0.509330114708 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 0.881109480089 4.930719706558 0.592261838074 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 -5.574915962302 0.849663682990 0.838960876788 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 -5.335371534331 -1.727563711674 0.294186690600 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 -3.704870933689 4.462458623763 0.957416814306 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 -7.362883822858 1.593284829730 1.532070495894 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 -6.939565701731 -2.988308495516 0.564044783606 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 S15 Shell 15 SPD 6 bf 39 - 47 3.995504155316 -0.751008692621 0.208956952473 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 O16 Shell 16 SP 6 bf 48 - 51 3.436822012262 2.295350696762 -0.415901595114 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 H17 Shell 17 S 6 bf 52 - 52 0.971528359203 4.070959520467 -2.722092045871 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 H18 Shell 18 S 6 bf 53 - 53 1.586794488658 -4.167112401318 -1.741231524870 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 O19 Shell 19 SP 6 bf 54 - 57 3.392361158930 -1.443451215698 2.808088922399 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5174175053 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) = -0.772084915250E-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 -- -0.92022 -0.86487 -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 -0.35158 -0.32349 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 0.17443 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 0.03031 0.44594 -0.06242 2 1PX 0.02370 -0.08406 0.00719 -0.09486 0.03071 3 1PY 0.05883 0.02476 0.04057 0.01499 -0.02363 4 1PZ 0.07847 -0.00228 -0.01661 0.01393 -0.00403 5 2 C 1S 0.19460 0.34955 -0.04126 0.38892 -0.09612 6 1PX 0.05638 -0.10114 0.08503 0.08822 -0.08683 7 1PY 0.01968 0.05662 0.05001 -0.11830 -0.14886 8 1PZ 0.00798 0.03382 -0.01974 -0.05006 0.00392 9 3 C 1S 0.15492 0.37769 0.06915 -0.05799 -0.39549 10 1PX 0.04274 -0.07701 0.13682 0.08761 -0.02960 11 1PY -0.03903 -0.05921 0.06419 -0.17605 -0.09000 12 1PZ -0.00762 0.00820 -0.02403 -0.06268 0.00663 13 4 C 1S 0.13840 0.17025 0.36038 -0.16161 -0.27356 14 1PX 0.03383 -0.04593 0.14918 -0.02107 0.20558 15 1PY -0.07554 -0.04641 -0.08137 -0.02183 -0.00200 16 1PZ 0.01620 0.00656 0.01617 -0.02701 0.00386 17 5 H 1S 0.02612 0.09300 -0.05304 0.10819 0.10444 18 6 H 1S 0.08259 0.03725 0.02935 0.18717 -0.02672 19 7 C 1S 0.07681 0.32292 -0.16515 0.21081 0.25503 20 1PX 0.03219 -0.00439 0.03384 0.14503 -0.12125 21 1PY 0.03039 0.12373 -0.04253 0.00398 0.00504 22 1PZ -0.00084 0.02151 -0.01828 -0.04452 0.03820 23 8 C 1S 0.05698 0.34202 -0.09844 -0.30886 -0.19520 24 1PX 0.02430 0.02682 0.05761 0.04203 -0.16309 25 1PY -0.02306 -0.11713 0.05821 0.02392 -0.04633 26 1PZ -0.00958 -0.03182 -0.00511 -0.00848 0.04528 27 9 H 1S 0.04192 0.06478 0.13037 -0.08932 -0.12506 28 10 C 1S 0.03573 0.31780 -0.18350 -0.29510 0.18292 29 1PX 0.02044 0.11108 -0.03774 -0.04991 -0.04416 30 1PY -0.00580 -0.04053 0.03610 -0.03471 -0.14213 31 1PZ -0.00692 -0.04203 0.01860 0.00900 -0.01203 32 11 C 1S 0.03879 0.31537 -0.19851 -0.10297 0.37633 33 1PX 0.02194 0.09700 -0.04159 0.05713 0.03213 34 1PY 0.00956 0.07478 -0.03668 -0.10402 0.00176 35 1PZ -0.00437 -0.01678 0.00614 -0.03643 -0.00979 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13358 -0.10112 37 13 H 1S 0.00741 0.09044 -0.05955 -0.11857 0.07467 38 14 H 1S 0.00835 0.08981 -0.06508 -0.03933 0.15806 39 15 S 1S 0.57343 -0.16798 -0.05308 0.02657 0.08319 40 1PX -0.18069 0.00707 -0.02524 -0.06851 0.01270 41 1PY 0.00903 0.03233 0.17733 -0.05011 0.14033 42 1PZ 0.17271 -0.12592 -0.18233 -0.16481 -0.05021 43 1D 0 0.04641 -0.02785 -0.04170 -0.02202 -0.01828 44 1D+1 -0.00803 0.01165 0.01764 0.02248 0.00243 45 1D-1 -0.03037 0.01489 0.01053 0.01861 -0.00603 46 1D+2 -0.01175 0.00535 -0.01145 0.00946 -0.02365 47 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 48 16 O 1S 0.28673 0.04791 0.62551 -0.17042 0.43313 49 1PX -0.06856 -0.05934 -0.19118 0.05576 0.05898 50 1PY -0.12484 0.03424 -0.00037 -0.04987 -0.09656 51 1PZ 0.03410 -0.02236 -0.02812 -0.01729 0.01974 52 17 H 1S 0.04505 0.06659 0.13794 -0.06156 -0.12117 53 18 H 1S 0.08334 0.02787 -0.00766 0.19464 -0.01519 54 19 O 1S 0.47865 -0.25618 -0.33196 -0.23446 -0.09934 55 1PX 0.03301 -0.02939 -0.03627 -0.03362 -0.00042 56 1PY 0.07721 -0.02921 -0.00918 -0.03139 0.01705 57 1PZ -0.26287 0.10950 0.11417 0.04292 0.01597 6 7 8 9 10 O O O O O Eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70461 1 1 C 1S -0.26097 0.32737 -0.12670 0.09284 0.24588 2 1PX -0.08939 0.08035 0.17920 0.12733 0.02550 3 1PY -0.02482 -0.04384 0.10277 -0.13029 -0.09301 4 1PZ 0.00390 -0.04209 0.05289 -0.02629 -0.19549 5 2 C 1S 0.07487 -0.19303 -0.16118 -0.25312 -0.12621 6 1PX -0.15117 0.19073 -0.00128 -0.08265 0.11633 7 1PY -0.03962 -0.07801 0.20601 -0.26094 0.12343 8 1PZ 0.03226 -0.07523 0.05512 -0.01390 -0.05461 9 3 C 1S 0.02669 -0.18255 0.23772 -0.13985 0.16362 10 1PX 0.12862 0.17100 0.06497 -0.14599 -0.15110 11 1PY 0.00847 0.14585 0.07411 0.30332 0.05241 12 1PZ -0.04357 -0.03747 -0.00946 0.10266 0.05284 13 4 C 1S 0.29791 0.32565 0.02519 0.07285 -0.19853 14 1PX 0.03504 0.01380 -0.24014 -0.03427 0.01501 15 1PY 0.03577 0.08800 -0.06867 0.12857 -0.10314 16 1PZ -0.00675 -0.03950 0.00159 0.02827 0.04953 17 5 H 1S 0.15213 -0.02695 -0.04108 0.24963 -0.07715 18 6 H 1S -0.13012 0.17204 -0.05210 0.05156 0.21435 19 7 C 1S 0.34550 -0.12298 -0.03930 0.32047 -0.14930 20 1PX -0.05210 -0.13262 -0.23152 -0.06172 -0.21538 21 1PY -0.00055 -0.06397 0.00272 -0.18308 -0.01257 22 1PZ 0.01351 0.02909 0.07558 -0.01227 0.05117 23 8 C 1S -0.30931 -0.13756 -0.13251 0.31337 0.11178 24 1PX 0.11909 -0.12390 0.21327 0.04147 0.23510 25 1PY 0.02668 0.02520 -0.00371 0.18038 0.01847 26 1PZ -0.03193 0.04042 -0.06724 0.02102 -0.07045 27 9 H 1S 0.13761 0.16293 -0.01152 0.10598 -0.12044 28 10 C 1S -0.28323 0.24967 -0.17778 -0.18814 -0.20468 29 1PX -0.04486 -0.12301 -0.02666 0.12723 0.08329 30 1PY -0.14700 -0.12008 -0.20098 0.17249 -0.14030 31 1PZ -0.01337 0.01473 -0.02881 -0.00642 -0.05255 32 11 C 1S 0.16989 0.27189 0.26244 -0.05529 0.20894 33 1PX 0.10191 -0.13743 -0.02775 0.15717 -0.07409 34 1PY -0.15995 0.06583 -0.10308 -0.21822 -0.12488 35 1PZ -0.06101 0.05362 -0.00962 -0.08698 -0.00472 36 12 H 1S -0.13454 -0.03367 -0.08268 0.24651 0.03862 37 13 H 1S -0.13803 0.15177 -0.11404 -0.11385 -0.18172 38 14 H 1S 0.08225 0.16479 0.16596 -0.02445 0.17948 39 15 S 1S -0.22250 0.00795 0.35015 0.15181 -0.29712 40 1PX 0.05610 -0.07148 -0.02058 0.00507 -0.00106 41 1PY -0.06078 -0.17852 0.09499 -0.02702 -0.02839 42 1PZ 0.18548 -0.07082 -0.11444 -0.05805 -0.01108 43 1D 0 0.02961 0.01207 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 45 1D-1 -0.01078 0.01947 0.00233 0.00736 0.00314 46 1D+2 0.01404 0.02817 -0.01680 -0.00665 -0.00350 47 1D-2 -0.00424 0.01284 -0.00616 0.00657 0.00744 48 16 O 1S -0.03996 -0.24067 -0.19236 -0.00991 0.20683 49 1PX -0.14976 -0.16740 0.10767 0.03656 0.05964 50 1PY 0.20093 0.15140 -0.28473 -0.01874 0.09293 51 1PZ -0.02208 -0.06621 0.04775 0.01340 -0.01927 52 17 H 1S 0.13886 0.18010 -0.00248 0.04489 -0.14363 53 18 H 1S -0.10167 0.17163 -0.11248 0.12374 0.16664 54 19 O 1S 0.29132 -0.02800 -0.32223 -0.11936 0.30767 55 1PX 0.02086 -0.01789 0.00584 0.01219 -0.03204 56 1PY 0.00053 -0.04205 0.04365 -0.00282 -0.06218 57 1PZ -0.00101 -0.01523 -0.08310 -0.04582 0.17356 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 0.02160 0.05164 2 1PX 0.25741 -0.01490 -0.13104 0.19419 -0.12620 3 1PY -0.07228 -0.18337 -0.18477 -0.16203 0.24041 4 1PZ 0.03626 -0.22015 0.22631 -0.06394 -0.09485 5 2 C 1S -0.07893 -0.03206 0.09503 -0.20783 0.04330 6 1PX -0.16264 -0.18184 0.04098 -0.06433 0.13270 7 1PY 0.08479 -0.15880 -0.16589 0.03850 -0.02862 8 1PZ 0.10264 -0.07648 0.10403 0.10114 -0.04449 9 3 C 1S -0.06494 -0.00213 0.01755 0.16386 -0.19063 10 1PX -0.20310 -0.11451 -0.07735 0.15201 0.15284 11 1PY -0.14763 0.17591 0.05881 0.09814 -0.03089 12 1PZ 0.05723 -0.03263 0.22020 0.10861 0.04630 13 4 C 1S -0.00887 0.10827 -0.03830 0.00487 0.06933 14 1PX 0.26723 -0.22737 0.03941 -0.07682 -0.02054 15 1PY 0.09817 0.26260 0.11287 -0.28912 0.10193 16 1PZ -0.03249 -0.06348 0.41930 0.29160 0.28531 17 5 H 1S -0.18727 -0.08266 -0.06589 0.20311 -0.19392 18 6 H 1S 0.01101 0.12662 -0.18939 0.04479 0.10850 19 7 C 1S -0.05146 -0.00921 -0.09739 0.13782 -0.03217 20 1PX -0.07155 0.15451 0.18528 -0.02239 -0.17048 21 1PY 0.23884 0.15509 0.04444 -0.19493 0.21818 22 1PZ 0.07878 -0.06581 0.01953 0.01270 0.09290 23 8 C 1S 0.00090 -0.12163 0.00703 -0.13435 0.03477 24 1PX 0.01972 0.12979 0.21961 0.02462 -0.20397 25 1PY -0.24668 -0.14400 0.06623 -0.25654 0.05529 26 1PZ -0.04393 -0.11214 0.03010 0.01152 0.12435 27 9 H 1S 0.01759 0.16262 0.21603 -0.02960 0.21915 28 10 C 1S -0.07062 0.06367 -0.04028 0.15708 -0.04715 29 1PX 0.28186 -0.00380 -0.09871 -0.02987 0.26674 30 1PY -0.09113 -0.20504 -0.17963 0.03639 0.00373 31 1PZ -0.09967 -0.06065 0.04064 0.05136 -0.05667 32 11 C 1S -0.01634 -0.04397 0.06557 -0.14798 0.07908 33 1PX 0.22497 0.03896 -0.20313 0.18026 0.23964 34 1PY 0.13195 0.28148 0.05885 0.11932 0.02103 35 1PZ -0.03986 0.01490 0.11122 -0.00573 -0.06155 36 12 H 1S -0.16149 -0.17346 0.04321 -0.24559 0.09339 37 13 H 1S -0.23487 -0.02919 0.00274 0.12029 -0.19924 38 14 H 1S -0.17747 -0.15631 0.12500 -0.22502 -0.10414 39 15 S 1S 0.14037 0.01166 0.02151 -0.07907 -0.06596 40 1PX -0.03522 0.17940 -0.01258 -0.08749 -0.08659 41 1PY -0.26568 0.19162 -0.06893 0.01352 0.22386 42 1PZ -0.05232 0.02038 0.13563 -0.03925 0.02121 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0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09337 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10801 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.05200 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38015 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46547 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.87779 52 17 H 1S 0.00000 0.86077 53 18 H 1S 0.00000 0.00000 0.81078 54 19 O 1S 0.00000 0.00000 0.00000 1.88394 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77186 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.65135 57 1PZ 0.00000 1.36800 Gross orbital populations: 1 1 1 C 1S 1.13317 2 1PX 1.11515 3 1PY 1.18802 4 1PZ 1.17272 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 0.99359 16 1PZ 1.11933 17 5 H 1S 0.84620 18 6 H 1S 0.80712 19 7 C 1S 1.10822 20 1PX 0.98561 21 1PY 1.06835 22 1PZ 1.03207 23 8 C 1S 1.10515 24 1PX 0.97072 25 1PY 1.06044 26 1PZ 0.98887 27 9 H 1S 0.85355 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 1.02436 34 1PY 1.00492 35 1PZ 0.97658 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.85443 39 15 S 1S 1.83438 40 1PX 1.07473 41 1PY 0.73856 42 1PZ 0.76695 43 1D 0 0.09151 44 1D+1 0.09337 45 1D-1 0.10801 46 1D+2 0.05200 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38015 50 1PY 1.46547 51 1PZ 1.87779 52 17 H 1S 0.86077 53 18 H 1S 0.81078 54 19 O 1S 1.88394 55 1PX 1.77186 56 1PY 1.65135 57 1PZ 1.36800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.609071 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 4.111336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.010964 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846203 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807122 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 S 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194253 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125184 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111143 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 S 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 4.777256 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810778 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 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 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.675146 Mulliken charges: 1 1 C -0.609071 2 C 0.100499 3 C -0.111336 4 C -0.010964 5 H 0.153797 6 H 0.192878 7 C -0.194253 8 C -0.125184 9 H 0.146452 10 C -0.164453 11 C -0.111143 12 H 0.147115 13 H 0.149910 14 H 0.145569 15 S 1.222744 16 O -0.585865 17 H 0.139229 18 H 0.189222 19 O -0.675146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226972 2 C 0.100499 3 C -0.111336 4 C 0.274718 7 C -0.040456 8 C 0.021931 10 C -0.014543 11 C 0.034426 15 S 1.222744 16 O -0.585865 19 O -0.675146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6182 Y= 0.1604 Z= -3.7748 Tot= 3.8285 N-N= 3.445174175053D+02 E-N=-6.173568320214D+02 KE=-3.445381067838D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160609 -0.946829 2 O -1.103385 -1.079025 3 O -1.066611 -0.930385 4 O -0.999370 -0.990447 5 O -0.981917 -0.939557 6 O -0.920224 -0.884580 7 O -0.864866 -0.843802 8 O -0.808200 -0.729557 9 O -0.784474 -0.773741 10 O -0.704613 -0.677343 11 O -0.649153 -0.585669 12 O -0.614001 -0.546837 13 O -0.605540 -0.563886 14 O -0.579896 -0.574337 15 O -0.567236 -0.527846 16 O -0.547352 -0.484164 17 O -0.528227 -0.507408 18 O -0.526356 -0.456181 19 O -0.514898 -0.487312 20 O -0.490341 -0.426836 21 O -0.477017 -0.449570 22 O -0.468103 -0.387542 23 O -0.447663 -0.433634 24 O -0.439972 -0.360085 25 O -0.406692 -0.299239 26 O -0.398219 -0.294304 27 O -0.359302 -0.384731 28 O -0.351575 -0.381443 29 O -0.323494 -0.280615 30 V 0.000628 -0.244946 31 V 0.004607 -0.274502 32 V 0.011890 -0.160609 33 V 0.030059 -0.154398 34 V 0.053171 -0.121429 35 V 0.090117 -0.236918 36 V 0.115167 -0.137760 37 V 0.123885 -0.211236 38 V 0.138619 -0.195341 39 V 0.160812 -0.229687 40 V 0.169830 -0.217478 41 V 0.174435 -0.173058 42 V 0.178791 -0.214516 43 V 0.181033 -0.221548 44 V 0.188142 -0.220750 45 V 0.193079 -0.243342 46 V 0.200372 -0.248417 47 V 0.202285 -0.261656 48 V 0.209571 -0.247698 49 V 0.211052 -0.232303 50 V 0.216526 -0.130267 51 V 0.220709 -0.229564 52 V 0.222612 -0.147359 53 V 0.223793 -0.208099 54 V 0.227153 -0.189568 55 V 0.237559 -0.121035 56 V 0.241779 -0.103813 57 V 0.274405 -0.031708 Total kinetic energy from orbitals=-3.445381067838D+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 0.000014208 -0.000083376 -0.000065668 2 6 0.000020297 -0.000042398 -0.000046019 3 6 -0.000027509 -0.000001377 -0.000069969 4 6 -0.000134381 0.000024629 -0.000185490 5 1 0.000003345 0.000005616 0.000004337 6 1 0.000004889 -0.000022446 -0.000015984 7 6 0.000043012 0.000025745 0.000033650 8 6 0.000027911 -0.000037451 -0.000018519 9 1 -0.000058498 -0.000153902 0.000127393 10 6 0.000034926 0.000033414 0.000064341 11 6 0.000059287 0.000035007 0.000099012 12 1 0.000001891 -0.000005995 -0.000002670 13 1 -0.000001088 0.000004983 0.000011084 14 1 -0.000002654 0.000013964 0.000014363 15 16 -0.000074190 -0.000020091 0.000051961 16 8 0.000216755 0.000117792 0.000249691 17 1 -0.000020960 -0.000098988 -0.000211000 18 1 0.000001956 0.000006079 -0.000018026 19 8 -0.000109197 0.000198795 -0.000022488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249691 RMS 0.000082225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263589 RMS 0.000093808 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 0.06618 0.07164 Eigenvalues --- 0.08011 0.09314 0.10237 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 --- 0.41479 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-2.14126542D-05 EMin= 1.07685435D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690267 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 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 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08997 R3 3.46964 0.00010 0.00000 0.00051 0.00051 3.47015 R4 2.08620 -0.00001 0.00000 -0.00003 -0.00003 2.08617 R5 2.66053 -0.00002 0.00000 0.00021 0.00021 2.66074 R6 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R7 2.83602 0.00001 0.00000 0.00006 0.00006 2.83608 R8 2.65176 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R10 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R11 2.10005 -0.00023 0.00000 -0.00071 -0.00071 2.09934 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 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94310 A2 1.88777 0.00022 0.00000 0.00292 0.00291 1.89068 A3 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A4 1.89345 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A5 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A6 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A7 2.08764 -0.00007 0.00000 0.00101 0.00100 2.08863 A8 2.10604 0.00008 0.00000 -0.00063 -0.00063 2.10541 A9 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A10 2.12352 -0.00007 0.00000 0.00072 0.00071 2.12423 A11 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A12 2.07294 0.00007 0.00000 -0.00061 -0.00061 2.07233 A13 1.95565 0.00004 0.00000 0.00049 0.00049 1.95614 A14 2.02347 0.00023 0.00000 0.00176 0.00175 2.02522 A15 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A16 1.81399 -0.00003 0.00000 0.00007 0.00007 1.81406 A17 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A18 1.81843 -0.00017 0.00000 -0.00132 -0.00132 1.81711 A19 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A20 2.09886 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 0.00004 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 1.69967 -0.00009 0.00000 0.00057 0.00056 1.70023 A32 1.86915 0.00026 0.00000 0.00176 0.00176 1.87091 A33 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97022 A34 2.15751 0.00002 0.00000 0.00046 0.00045 2.15796 D1 -1.29260 -0.00007 0.00000 -0.00602 -0.00602 -1.29862 D2 1.87848 -0.00011 0.00000 -0.01085 -0.01085 1.86763 D3 0.78678 -0.00020 0.00000 -0.00687 -0.00687 0.77991 D4 -2.32533 -0.00024 0.00000 -0.01170 -0.01170 -2.33703 D5 2.90618 -0.00002 0.00000 -0.00449 -0.00449 2.90169 D6 -0.20593 -0.00006 0.00000 -0.00932 -0.00932 -0.21524 D7 -1.03468 0.00014 0.00000 0.00479 0.00480 -1.02988 D8 1.00431 0.00001 0.00000 0.00426 0.00427 1.00857 D9 1.07654 0.00007 0.00000 0.00419 0.00419 1.08073 D10 3.11553 -0.00006 0.00000 0.00366 0.00366 3.11918 D11 3.09792 0.00003 0.00000 0.00284 0.00284 3.10076 D12 -1.14628 -0.00011 0.00000 0.00231 0.00231 -1.14397 D13 0.04299 0.00004 0.00000 0.00148 0.00148 0.04447 D14 -3.11116 -0.00001 0.00000 -0.00342 -0.00342 -3.11458 D15 -3.12780 0.00008 0.00000 0.00626 0.00626 -3.12154 D16 0.00124 0.00003 0.00000 0.00136 0.00136 0.00260 D17 -0.01681 0.00002 0.00000 0.00306 0.00305 -0.01376 D18 3.11754 0.00008 0.00000 0.00621 0.00621 3.12375 D19 -3.12890 -0.00002 0.00000 -0.00180 -0.00180 -3.13069 D20 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D21 -2.61859 0.00001 0.00000 0.00503 0.00503 -2.61356 D22 -0.54039 0.00017 0.00000 0.00679 0.00679 -0.53360 D23 1.52764 0.00003 0.00000 0.00560 0.00560 1.53324 D24 0.53546 0.00006 0.00000 0.00989 0.00989 0.54535 D25 2.61366 0.00022 0.00000 0.01165 0.01166 2.62532 D26 -1.60150 0.00009 0.00000 0.01046 0.01046 -1.59104 D27 -0.00789 -0.00008 0.00000 -0.00299 -0.00299 -0.01088 D28 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D29 3.12152 -0.00013 0.00000 -0.00774 -0.00774 3.11378 D30 -0.02481 -0.00005 0.00000 -0.00410 -0.00409 -0.02891 D31 0.05657 -0.00021 0.00000 -0.00860 -0.00860 0.04797 D32 2.21068 -0.00004 0.00000 -0.00684 -0.00684 2.20384 D33 -2.07444 -0.00010 0.00000 -0.00754 -0.00754 -2.08198 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 3.12878 0.00000 0.00000 0.00069 0.00069 3.12947 D37 -0.00635 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 0.65238 0.00001 0.00000 0.00281 0.00280 0.65518 D47 -1.30473 -0.00019 0.00000 0.00090 0.00090 -1.30383 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036101 0.001800 NO RMS Displacement 0.006902 0.001200 NO Predicted change in Energy=-1.073918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788305 -0.805183 1.199506 2 6 0 0.535249 -0.461607 0.618848 3 6 0 0.727746 0.797953 0.019743 4 6 0 -0.356493 1.835426 -0.001325 5 1 0 1.438707 -2.370356 1.088807 6 1 0 -0.956795 -0.277686 2.156856 7 6 0 1.587389 -1.392053 0.635529 8 6 0 1.969082 1.107559 -0.556909 9 1 0 -0.290055 2.490425 -0.895414 10 6 0 3.012946 0.181981 -0.527966 11 6 0 2.820794 -1.069229 0.069143 12 1 0 2.121057 2.076223 -1.031985 13 1 0 3.973573 0.430313 -0.975279 14 1 0 3.633283 -1.794259 0.086004 15 16 0 -2.091247 -0.285460 0.014468 16 8 0 -1.701648 1.339527 -0.035600 17 1 0 -0.321772 2.461185 0.915939 18 1 0 -0.890117 -1.882790 1.416569 19 8 0 -1.826682 -0.971299 -1.245427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485598 0.000000 3 C 2.502058 1.408003 0.000000 4 C 2.932793 2.540901 1.500789 0.000000 5 H 2.724262 2.163428 3.418559 4.701036 0.000000 6 H 1.105967 2.150696 2.926078 3.079505 3.355359 7 C 2.511255 1.404637 2.431934 3.821109 1.088414 8 C 3.787712 2.429108 1.403318 2.499353 3.884015 9 H 3.936747 3.418861 2.176670 1.110330 5.527472 10 C 4.290473 2.805062 2.429310 3.790033 3.406847 11 C 3.791179 2.427983 2.805292 4.305478 2.154719 12 H 4.663308 3.417692 2.163659 2.694159 4.973472 13 H 5.378812 3.893435 3.414766 4.655363 4.304619 14 H 4.665683 3.414338 3.894368 5.394493 2.480659 15 S 1.836324 2.700886 3.020022 2.740032 4.238110 16 O 2.638079 2.945521 2.489642 1.434062 4.988923 17 H 3.311680 3.060304 2.161249 1.110925 5.145188 18 H 1.103956 2.165130 3.428555 4.015011 2.401785 19 O 2.661488 3.051889 3.354998 3.403961 4.250738 6 7 8 9 10 6 H 0.000000 7 C 3.166879 0.000000 8 C 4.224238 2.795650 0.000000 9 H 4.174127 4.576266 2.670319 0.000000 10 C 4.814396 2.421470 1.395415 4.046449 0.000000 11 C 4.388083 1.395098 2.419868 4.824820 1.399638 12 H 5.018244 3.885144 1.089543 2.450240 2.153521 13 H 5.883882 3.407286 2.156775 4.735923 1.088376 14 H 5.259016 2.156255 3.406383 5.891882 2.160394 15 S 2.424226 3.891353 4.330502 3.431867 5.154175 16 O 2.824366 4.327782 3.714813 2.014061 4.879522 17 H 3.073198 4.309404 3.041315 1.811867 4.289519 18 H 1.768850 2.643649 4.583866 4.983006 4.824770 19 O 3.579572 3.920575 4.382183 3.803585 5.026610 11 12 13 14 15 11 C 0.000000 12 H 3.405287 0.000000 13 H 2.160635 2.478720 0.000000 14 H 1.089078 4.303180 2.488140 0.000000 15 S 4.974478 4.941266 6.186596 5.920460 0.000000 16 O 5.124994 4.018529 5.823899 6.188448 1.671788 17 H 4.801730 3.148018 5.113818 5.868565 3.389359 18 H 4.030919 5.544039 5.892951 4.715866 2.441325 19 O 4.830809 4.991752 5.973312 5.679894 1.458666 16 17 18 19 16 O 0.000000 17 H 2.016830 0.000000 18 H 3.626390 4.409509 0.000000 19 O 2.611366 4.326454 2.965501 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 0.793310 -1.108815 -0.947193 2 6 0 -0.511647 -0.570599 -0.484148 3 6 0 -0.637278 0.802250 -0.197830 4 6 0 0.501928 1.757907 -0.401046 5 1 0 -1.516270 -2.486426 -0.511728 6 1 0 0.993920 -0.828718 -1.998128 7 6 0 -1.612972 -1.422985 -0.301047 8 6 0 -1.861982 1.302250 0.270570 9 1 0 0.468048 2.605938 0.314865 10 6 0 -2.954732 0.451297 0.440749 11 6 0 -2.828998 -0.912959 0.154424 12 1 0 -1.962581 2.361587 0.504637 13 1 0 -3.902015 0.846963 0.802227 14 1 0 -3.679810 -1.578449 0.293466 15 16 0 2.118286 -0.395827 0.105506 16 8 0 1.817850 1.214089 -0.230326 17 1 0 0.504849 2.153386 -1.439189 18 1 0 0.836913 -2.211134 -0.905835 19 8 0 1.811973 -0.754087 1.485915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766659 0.7856845 0.6574212 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 344.4175997868 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001481 -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) = -0.772247536726E-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 0.000012173 0.000057574 -0.000310944 2 6 -0.000059701 0.000052909 -0.000009053 3 6 -0.000050844 -0.000150989 0.000101894 4 6 -0.000099491 -0.000059513 -0.000288643 5 1 -0.000020029 -0.000027849 -0.000050432 6 1 0.000006941 0.000012625 0.000061827 7 6 0.000027466 0.000082968 0.000170077 8 6 0.000023479 0.000087774 0.000164580 9 1 0.000031695 -0.000086826 -0.000048197 10 6 0.000006324 0.000004501 -0.000017735 11 6 -0.000002673 -0.000041325 -0.000033078 12 1 -0.000028054 -0.000022363 -0.000076724 13 1 -0.000002699 0.000002695 -0.000004048 14 1 0.000001951 0.000008183 0.000021210 15 16 0.000024766 -0.000134078 0.000082822 16 8 0.000088796 0.000007466 0.000296514 17 1 0.000040263 0.000079796 0.000000531 18 1 -0.000010507 -0.000004302 -0.000103746 19 8 0.000010141 0.000130754 0.000043145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310944 RMS 0.000093640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178543 RMS 0.000057174 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= -1.63D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1274D-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 --- 0.21103 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34523 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37594 0.39522 0.40649 Eigenvalues --- 0.41478 0.44349 0.45289 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44905583D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08206 -1.08206 Iteration 1 RMS(Cart)= 0.01384341 RMS(Int)= 0.00010898 Iteration 2 RMS(Cart)= 0.00012944 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 2.08997 0.00006 -0.00008 0.00038 0.00030 2.09027 R3 3.47015 -0.00018 0.00055 -0.00172 -0.00116 3.46899 R4 2.08617 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R5 2.66074 -0.00015 0.00023 -0.00030 -0.00009 2.66065 R6 2.65438 -0.00002 0.00013 -0.00004 0.00009 2.65446 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 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R10 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R11 2.09934 0.00005 -0.00077 0.00040 -0.00037 2.09897 R12 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R13 2.63635 0.00000 -0.00002 -0.00004 -0.00006 2.63630 R14 2.63695 0.00001 -0.00006 -0.00002 -0.00008 2.63687 R15 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05898 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 1.94310 -0.00004 -0.00122 -0.00052 -0.00174 1.94136 A2 1.89068 0.00015 0.00315 0.00352 0.00662 1.89730 A3 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A4 1.89181 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A5 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A6 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A7 2.08863 -0.00002 0.00108 0.00168 0.00268 2.09132 A8 2.10541 -0.00001 -0.00068 -0.00153 -0.00217 2.10324 A9 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08847 A10 2.12423 0.00003 0.00077 0.00185 0.00253 2.12675 A11 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A12 2.07233 -0.00005 -0.00066 -0.00176 -0.00236 2.06998 A13 1.95614 -0.00003 0.00053 -0.00083 -0.00028 1.95586 A14 2.02522 0.00004 0.00190 0.00149 0.00328 2.02850 A15 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A16 1.81406 0.00006 0.00007 0.00063 0.00074 1.81480 A17 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90762 A18 1.81711 -0.00004 -0.00143 -0.00016 -0.00156 1.81555 A19 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 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 2.09361 A30 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A31 1.70023 -0.00002 0.00061 0.00036 0.00090 1.70113 A32 1.87091 0.00005 0.00190 0.00050 0.00241 1.87331 A33 1.97022 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A34 2.15796 -0.00002 0.00048 0.00031 0.00069 2.15865 D1 -1.29862 -0.00008 -0.00652 -0.01011 -0.01663 -1.31525 D2 1.86763 -0.00005 -0.01174 -0.01018 -0.02192 1.84571 D3 0.77991 -0.00010 -0.00743 -0.00902 -0.01647 0.76344 D4 -2.33703 -0.00008 -0.01266 -0.00908 -0.02176 -2.35879 D5 2.90169 -0.00007 -0.00486 -0.00919 -0.01405 2.88764 D6 -0.21524 -0.00005 -0.01008 -0.00925 -0.01934 -0.23458 D7 -1.02988 0.00007 0.00519 0.00489 0.01010 -1.01977 D8 1.00857 -0.00004 0.00462 0.00301 0.00764 1.01621 D9 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D10 3.11918 -0.00005 0.00396 0.00406 0.00800 3.12718 D11 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 D12 -1.14397 -0.00006 0.00250 0.00316 0.00566 -1.13831 D13 0.04447 0.00003 0.00160 0.00111 0.00271 0.04718 D14 -3.11458 0.00004 -0.00370 0.00150 -0.00221 -3.11679 D15 -3.12154 0.00001 0.00677 0.00116 0.00793 -3.11361 D16 0.00260 0.00002 0.00147 0.00154 0.00301 0.00560 D17 -0.01376 0.00000 0.00331 0.00225 0.00554 -0.00821 D18 3.12375 -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 -2.61356 0.00005 0.00544 0.01213 0.01759 -2.59596 D22 -0.53360 0.00014 0.00735 0.01342 0.02079 -0.51281 D23 1.53324 0.00008 0.00605 0.01347 0.01952 1.55275 D24 0.54535 0.00003 0.01071 0.01173 0.02245 0.56781 D25 2.62532 0.00013 0.01261 0.01302 0.02565 2.65096 D26 -1.59104 0.00007 0.01132 0.01307 0.02438 -1.56666 D27 -0.01088 -0.00001 -0.00324 0.00000 -0.00324 -0.01412 D28 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12583 D29 3.11378 0.00000 -0.00838 0.00041 -0.00796 3.10582 D30 -0.02891 -0.00004 -0.00443 -0.00408 -0.00850 -0.03741 D31 0.04797 -0.00015 -0.00931 -0.01794 -0.02725 0.02072 D32 2.20384 -0.00012 -0.00740 -0.01760 -0.02500 2.17884 D33 -2.08198 -0.00008 -0.00816 -0.01743 -0.02558 -2.10755 D34 -0.00804 0.00000 -0.00267 0.00101 -0.00167 -0.00971 D35 3.14040 0.00001 -0.00225 0.00104 -0.00121 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 0.00159 0.00519 D42 -0.00023 0.00001 0.00091 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 0.00104 0.00097 0.00110 D46 0.65518 0.00000 0.00303 0.00872 0.01172 0.66691 D47 -1.30383 -0.00001 0.00098 0.00860 0.00957 -1.29425 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058143 0.001800 NO RMS Displacement 0.013839 0.001200 NO Predicted change in Energy=-1.621605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787751 -0.813429 1.193269 2 6 0 0.534693 -0.464975 0.613330 3 6 0 0.726550 0.794541 0.014035 4 6 0 -0.355405 1.834341 -0.007812 5 1 0 1.442143 -2.369894 1.090392 6 1 0 -0.949664 -0.299155 2.159093 7 6 0 1.590238 -1.391469 0.637147 8 6 0 1.969338 1.106068 -0.558550 9 1 0 -0.298190 2.476657 -0.911270 10 6 0 3.016472 0.184515 -0.522249 11 6 0 2.825846 -1.065632 0.077396 12 1 0 2.119725 2.073398 -1.036896 13 1 0 3.978269 0.435176 -0.965718 14 1 0 3.640907 -1.787535 0.101071 15 16 0 -2.101273 -0.276555 0.028682 16 8 0 -1.703051 1.346106 -0.014814 17 1 0 -0.304992 2.472361 0.899991 18 1 0 -0.889693 -1.893712 1.396179 19 8 0 -1.857450 -0.950136 -1.241772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485465 0.000000 3 C 2.503851 1.407958 0.000000 4 C 2.939422 2.542625 1.500761 0.000000 5 H 2.721322 2.163278 3.418226 4.702427 0.000000 6 H 1.106124 2.149464 2.933793 3.098455 3.339285 7 C 2.509628 1.404682 2.431638 3.821955 1.088430 8 C 3.788783 2.428927 1.403362 2.497623 3.883202 9 H 3.936168 3.416328 2.176188 1.109991 5.524895 10 C 4.290805 2.805460 2.429707 3.788947 3.406483 11 C 3.790364 2.428455 2.805584 4.305514 2.154505 12 H 4.664850 3.417442 2.163531 2.691176 4.972657 13 H 5.379143 3.893825 3.415075 4.653597 4.304409 14 H 4.664204 3.414695 3.894634 5.394474 2.480416 15 S 1.835711 2.706590 3.023912 2.739574 4.250305 16 O 2.638339 2.946537 2.491589 1.433378 4.992232 17 H 3.333989 3.068418 2.159647 1.110729 5.151327 18 H 1.103891 2.164028 3.427721 4.019332 2.399524 19 O 2.663151 3.065801 3.361251 3.395896 4.282758 6 7 8 9 10 6 H 0.000000 7 C 3.156037 0.000000 8 C 4.228570 2.794834 0.000000 9 H 4.190070 4.574511 2.672940 0.000000 10 C 4.811836 2.421171 1.395374 4.048733 0.000000 11 C 4.378974 1.395069 2.419568 4.825440 1.399564 12 H 5.026381 3.884337 1.089568 2.454529 2.153345 13 H 5.881174 3.407125 2.156776 4.739062 1.088370 14 H 5.246339 2.156268 3.406198 5.892763 2.160423 15 S 2.421852 3.903910 4.338935 3.422688 5.167922 16 O 2.828489 4.331872 3.720176 2.013806 4.886786 17 H 3.111630 4.311631 3.027652 1.811280 4.276579 18 H 1.768684 2.641673 4.581888 4.977381 4.822605 19 O 3.579628 3.951159 4.397621 3.779343 5.055716 11 12 13 14 15 11 C 0.000000 12 H 3.404961 0.000000 13 H 2.160692 2.478512 0.000000 14 H 1.089051 4.302995 2.488432 0.000000 15 S 4.990141 4.947177 6.201308 5.938092 0.000000 16 O 5.131850 4.023335 5.831930 6.196049 1.671376 17 H 4.795435 3.128891 5.096795 5.861323 3.397402 18 H 4.028664 5.542058 5.890613 4.713270 2.439912 19 O 4.866909 5.000166 6.004241 5.721573 1.458498 16 17 18 19 16 O 0.000000 17 H 2.014917 0.000000 18 H 3.626137 4.432907 0.000000 19 O 2.608063 4.325594 2.964064 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 0.788092 -1.122530 -0.928892 2 6 0 -0.515296 -0.576506 -0.471021 3 6 0 -0.639369 0.797817 -0.191400 4 6 0 0.498523 1.754132 -0.398640 5 1 0 -1.525133 -2.489437 -0.497438 6 1 0 0.982170 -0.862318 -1.986310 7 6 0 -1.620523 -1.424806 -0.292154 8 6 0 -1.865244 1.302060 0.269462 9 1 0 0.473412 2.595188 0.325291 10 6 0 -2.961749 0.455134 0.435174 11 6 0 -2.838383 -0.910120 0.152967 12 1 0 -1.963640 2.362028 0.501720 13 1 0 -3.909927 0.854732 0.789897 14 1 0 -3.692147 -1.572706 0.287492 15 16 0 2.124695 -0.394128 0.097148 16 8 0 1.816960 1.210964 -0.252823 17 1 0 0.487239 2.159408 -1.432730 18 1 0 0.830744 -2.223894 -0.867639 19 8 0 1.838770 -0.731968 1.486870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851940 0.7817009 0.6542990 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 344.2781513142 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.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) = -0.772479899682E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.000189989 0.000197178 -0.000252818 2 6 -0.000014967 0.000243700 -0.000054721 3 6 -0.000108846 -0.000338246 0.000338113 4 6 -0.000064500 -0.000062284 -0.000391399 5 1 0.000009593 -0.000020546 0.000010240 6 1 0.000031197 0.000032435 0.000137503 7 6 0.000043402 -0.000062108 0.000016903 8 6 0.000060995 0.000116983 0.000029758 9 1 0.000128213 0.000020479 -0.000265486 10 6 -0.000019858 0.000000788 -0.000065755 11 6 -0.000034713 -0.000079417 -0.000081994 12 1 0.000008460 0.000018659 -0.000010719 13 1 0.000000992 0.000004917 0.000004292 14 1 0.000006375 0.000005881 0.000021860 15 16 0.000103087 -0.000116868 0.000013403 16 8 -0.000059961 0.000058202 0.000518294 17 1 -0.000011113 0.000234209 0.000174117 18 1 -0.000041440 -0.000140715 -0.000087091 19 8 0.000153075 -0.000113248 -0.000054498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518294 RMS 0.000145717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307690 RMS 0.000085259 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 --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25805 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35605 0.38690 0.39692 0.40804 Eigenvalues --- 0.41478 0.44518 0.45348 0.45805 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47128762D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78720 -0.76222 -0.02499 Iteration 1 RMS(Cart)= 0.01693662 RMS(Int)= 0.00019076 Iteration 2 RMS(Cart)= 0.00022064 RMS(Int)= 0.00006088 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006088 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 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R3 3.46899 -0.00031 -0.00090 -0.00149 -0.00235 3.46664 R4 2.08605 0.00013 -0.00010 0.00060 0.00051 2.08656 R5 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R6 2.65446 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 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R10 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70724 R11 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R12 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R13 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R14 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R15 2.05898 0.00002 0.00004 0.00008 0.00012 2.05910 R16 2.64479 0.00004 -0.00011 -0.00001 -0.00009 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 2.75607 A1 1.94136 0.00001 -0.00139 -0.00030 -0.00169 1.93967 A2 1.89730 -0.00007 0.00528 0.00138 0.00658 1.90387 A3 1.96442 0.00001 -0.00106 -0.00062 -0.00164 1.96278 A4 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A5 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A6 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A7 2.09132 0.00002 0.00214 0.00128 0.00326 2.09458 A8 2.10324 -0.00005 -0.00172 -0.00112 -0.00272 2.10052 A9 2.08847 0.00003 -0.00034 -0.00016 -0.00048 2.08798 A10 2.12675 0.00016 0.00201 0.00213 0.00394 2.13069 A11 2.08624 0.00002 -0.00020 -0.00021 -0.00038 2.08587 A12 2.06998 -0.00017 -0.00187 -0.00190 -0.00362 2.06636 A13 1.95586 -0.00010 -0.00021 -0.00094 -0.00109 1.95477 A14 2.02850 -0.00015 0.00263 0.00084 0.00318 2.03169 A15 1.93196 0.00008 -0.00158 0.00002 -0.00150 1.93047 A16 1.81480 0.00016 0.00058 0.00126 0.00195 1.81675 A17 1.90762 0.00002 -0.00019 0.00017 -0.00004 1.90758 A18 1.81555 0.00001 -0.00126 -0.00132 -0.00250 1.81305 A19 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09152 A20 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10059 A21 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A22 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10358 A23 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 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 2.09361 0.00000 0.00008 0.00005 0.00013 2.09375 A30 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A31 1.70113 0.00012 0.00072 -0.00005 0.00051 1.70164 A32 1.87331 -0.00019 0.00194 -0.00009 0.00186 1.87517 A33 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96366 A34 2.15865 -0.00008 0.00055 -0.00060 -0.00035 2.15830 D1 -1.31525 -0.00005 -0.01324 -0.00759 -0.02083 -1.33608 D2 1.84571 0.00000 -0.01752 -0.00717 -0.02469 1.82103 D3 0.76344 0.00003 -0.01314 -0.00642 -0.01961 0.74383 D4 -2.35879 0.00008 -0.01742 -0.00600 -0.02346 -2.38225 D5 2.88764 -0.00009 -0.01117 -0.00720 -0.01839 2.86925 D6 -0.23458 -0.00004 -0.01546 -0.00678 -0.02225 -0.25683 D7 -1.01977 -0.00004 0.00807 0.00137 0.00951 -1.01027 D8 1.01621 -0.00003 0.00612 0.00055 0.00669 1.02290 D9 1.09120 -0.00001 0.00834 0.00205 0.01041 1.10160 D10 3.12718 0.00000 0.00639 0.00123 0.00759 3.13477 D11 3.10888 0.00003 0.00646 0.00192 0.00842 3.11730 D12 -1.13831 0.00004 0.00451 0.00110 0.00560 -1.13271 D13 0.04718 -0.00002 0.00217 -0.00049 0.00166 0.04884 D14 -3.11679 0.00004 -0.00183 0.00061 -0.00122 -3.11801 D15 -3.11361 -0.00008 0.00640 -0.00092 0.00546 -3.10815 D16 0.00560 -0.00002 0.00240 0.00018 0.00258 0.00818 D17 -0.00821 -0.00004 0.00444 -0.00159 0.00284 -0.00538 D18 3.12851 -0.00007 0.00390 0.00034 0.00422 3.13272 D19 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D20 0.00625 -0.00001 -0.00042 0.00074 0.00033 0.00658 D21 -2.59596 0.00007 0.01398 0.01300 0.02703 -2.56893 D22 -0.51281 0.00009 0.01654 0.01457 0.03115 -0.48166 D23 1.55275 0.00006 0.01551 0.01343 0.02892 1.58168 D24 0.56781 0.00001 0.01792 0.01189 0.02985 0.59765 D25 2.65096 0.00002 0.02048 0.01345 0.03396 2.68492 D26 -1.56666 0.00000 0.01945 0.01232 0.03174 -1.53493 D27 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D28 3.12583 -0.00001 -0.00297 0.00063 -0.00234 3.12349 D29 3.10582 0.00010 -0.00646 0.00015 -0.00629 3.09953 D30 -0.03741 0.00005 -0.00680 0.00175 -0.00502 -0.04243 D31 0.02072 -0.00009 -0.02167 -0.02060 -0.04228 -0.02156 D32 2.17884 -0.00019 -0.01985 -0.02033 -0.04018 2.13866 D33 -2.10755 -0.00011 -0.02032 -0.02017 -0.04045 -2.14800 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 0.00077 0.00043 0.00120 0.00230 D46 0.66691 0.00007 0.00930 0.01266 0.02190 0.68880 D47 -1.29425 0.00022 0.00756 0.01301 0.02058 -1.27367 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056112 0.001800 NO RMS Displacement 0.016923 0.001200 NO Predicted change in Energy=-1.451478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787533 -0.823553 1.186875 2 6 0 0.533922 -0.468667 0.608330 3 6 0 0.724933 0.790933 0.009182 4 6 0 -0.354657 1.833601 -0.016281 5 1 0 1.446117 -2.369726 1.092380 6 1 0 -0.942094 -0.326409 2.163245 7 6 0 1.592976 -1.391408 0.638371 8 6 0 1.969288 1.104535 -0.559501 9 1 0 -0.309848 2.456227 -0.934134 10 6 0 3.019834 0.187275 -0.515884 11 6 0 2.830802 -1.062138 0.085674 12 1 0 2.118548 2.071169 -1.039742 13 1 0 3.983079 0.441006 -0.954407 14 1 0 3.648805 -1.780365 0.116982 15 16 0 -2.111164 -0.266300 0.045502 16 8 0 -1.704317 1.354185 0.014450 17 1 0 -0.284832 2.490603 0.876749 18 1 0 -0.890001 -1.907403 1.371092 19 8 0 -1.887143 -0.922894 -1.237377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485564 0.000000 3 C 2.506208 1.407855 0.000000 4 C 2.948803 2.545614 1.501107 0.000000 5 H 2.718229 2.163430 3.418068 4.705303 0.000000 6 H 1.106499 2.148632 2.944048 3.124270 3.320458 7 C 2.508015 1.404973 2.431458 3.823941 1.088484 8 C 3.790437 2.428799 1.403625 2.495465 3.882384 9 H 3.934949 3.412646 2.175735 1.110011 5.520869 10 C 4.291527 2.806043 2.430363 3.787767 3.406076 11 C 3.789712 2.429205 2.806138 4.306141 2.154205 12 H 4.667178 3.417301 2.163656 2.687128 4.971886 13 H 5.379864 3.894398 3.415621 4.651382 4.304153 14 H 4.662752 3.415329 3.895153 5.395018 2.480037 15 S 1.834466 2.711864 3.026963 2.738379 4.263168 16 O 2.637730 2.947066 2.493700 1.432608 4.995466 17 H 3.366381 3.082156 2.158976 1.110870 5.163863 18 H 1.104158 2.163174 3.426927 4.025731 2.397679 19 O 2.663834 3.078070 3.363637 3.381990 4.316447 6 7 8 9 10 6 H 0.000000 7 C 3.144208 0.000000 8 C 4.235220 2.793964 0.000000 9 H 4.211480 4.571412 2.676170 0.000000 10 C 4.810247 2.420840 1.395319 4.050909 0.000000 11 C 4.369479 1.395029 2.419283 4.825204 1.399514 12 H 5.037364 3.883520 1.089629 2.461002 2.153091 13 H 5.879286 3.406945 2.156752 4.742442 1.088358 14 H 5.232354 2.156286 3.406032 5.892749 2.160493 15 S 2.419747 3.916378 4.346873 3.408310 5.181508 16 O 2.832437 4.335862 3.726542 2.014660 4.894950 17 H 3.165853 4.318912 3.010823 1.811383 4.262108 18 H 1.769113 2.639754 4.579791 4.969096 4.820286 19 O 3.579546 3.981101 4.409313 3.741427 5.082465 11 12 13 14 15 11 C 0.000000 12 H 3.404626 0.000000 13 H 2.160776 2.478142 0.000000 14 H 1.089017 4.302791 2.488795 0.000000 15 S 5.005797 4.952977 6.216100 5.956068 0.000000 16 O 5.139163 4.029849 5.841152 6.204179 1.671066 17 H 4.791133 3.102435 5.076322 5.855930 3.409835 18 H 4.026307 5.540083 5.888113 4.710593 2.437550 19 O 4.901924 5.004901 6.033225 5.763355 1.458451 16 17 18 19 16 O 0.000000 17 H 2.012447 0.000000 18 H 3.625127 4.466885 0.000000 19 O 2.604916 4.323066 2.961024 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 0.783081 -1.139177 -0.907364 2 6 0 -0.518783 -0.583066 -0.457042 3 6 0 -0.640511 0.792937 -0.185285 4 6 0 0.496709 1.750364 -0.393576 5 1 0 -1.535638 -2.492467 -0.482020 6 1 0 0.970570 -0.903802 -1.972158 7 6 0 -1.628631 -1.426582 -0.281923 8 6 0 -1.867711 1.302490 0.266932 9 1 0 0.483011 2.579185 0.344661 10 6 0 -2.968685 0.460517 0.427712 11 6 0 -2.848341 -0.906102 0.151108 12 1 0 -1.963898 2.363577 0.495264 13 1 0 -3.918017 0.865173 0.773467 14 1 0 -3.705851 -1.564935 0.279846 15 16 0 2.130744 -0.393395 0.089069 16 8 0 1.816931 1.205489 -0.281813 17 1 0 0.468898 2.172992 -1.420534 18 1 0 0.824406 -2.239177 -0.820996 19 8 0 1.863300 -0.704803 1.488561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944293 0.7778901 0.6512799 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 344.1472881725 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003843 -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) = -0.772710694069E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.000200020 0.000211944 -0.000076514 2 6 0.000021058 0.000324072 -0.000177232 3 6 -0.000191394 -0.000409584 0.000450997 4 6 0.000100842 -0.000078833 -0.000459536 5 1 -0.000002400 -0.000005191 0.000002538 6 1 0.000069333 0.000004807 0.000093936 7 6 0.000049135 -0.000030125 0.000018131 8 6 0.000102603 0.000141388 0.000083667 9 1 0.000193679 0.000016943 -0.000332531 10 6 -0.000086771 0.000041820 -0.000101116 11 6 -0.000112012 -0.000103743 -0.000060469 12 1 0.000007117 0.000017106 0.000017344 13 1 -0.000004245 -0.000008864 -0.000019748 14 1 -0.000005682 -0.000013139 -0.000024131 15 16 0.000046376 -0.000050934 -0.000111741 16 8 -0.000167055 0.000135922 0.000737161 17 1 -0.000041967 0.000283383 0.000194021 18 1 -0.000017132 -0.000144349 -0.000040549 19 8 0.000238536 -0.000332624 -0.000194228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737161 RMS 0.000190539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370732 RMS 0.000127062 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 3.6844D-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 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32946 Eigenvalues --- 0.33126 0.33422 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35600 0.39244 0.40255 0.41469 Eigenvalues --- 0.41950 0.44714 0.45347 0.45806 0.46632 Eigenvalues --- 0.93413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15239397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93041 -0.25906 -0.95039 0.27904 Iteration 1 RMS(Cart)= 0.03152244 RMS(Int)= 0.00071912 Iteration 2 RMS(Cart)= 0.00082048 RMS(Int)= 0.00025861 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025861 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 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R3 3.46664 -0.00025 -0.00311 -0.00110 -0.00404 3.46260 R4 2.08656 0.00014 0.00040 0.00066 0.00106 2.08762 R5 2.66046 -0.00027 -0.00030 -0.00039 -0.00086 2.65960 R6 2.65501 0.00002 0.00054 0.00031 0.00081 2.65582 R7 2.83668 -0.00002 0.00056 0.00043 0.00081 2.83749 R8 2.65247 0.00005 0.00049 0.00043 0.00085 2.65332 R9 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R10 2.70724 0.00020 -0.00201 -0.00049 -0.00263 2.70461 R11 2.09924 0.00032 0.00020 0.00029 0.00049 2.09973 R12 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R13 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R14 2.63677 -0.00007 -0.00013 -0.00029 -0.00038 2.63639 R15 2.05910 0.00001 0.00014 0.00002 0.00016 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 -0.00009 -0.00004 -0.00012 2.05782 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15720 R20 2.75607 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 1.93967 0.00002 -0.00242 -0.00087 -0.00328 1.93639 A2 1.90387 -0.00021 0.00975 0.00153 0.01098 1.91485 A3 1.96278 0.00004 -0.00239 -0.00067 -0.00292 1.95986 A4 1.88782 0.00021 -0.00262 0.00046 -0.00216 1.88566 A5 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A6 1.91243 -0.00004 -0.00249 -0.00040 -0.00272 1.90971 A7 2.09458 0.00007 0.00456 0.00176 0.00574 2.10032 A8 2.10052 -0.00012 -0.00381 -0.00160 -0.00491 2.09561 A9 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08722 A10 2.13069 0.00024 0.00516 0.00293 0.00726 2.13795 A11 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A12 2.06636 -0.00026 -0.00478 -0.00265 -0.00678 2.05958 A13 1.95477 -0.00017 -0.00134 -0.00147 -0.00256 1.95221 A14 2.03169 -0.00023 0.00468 0.00123 0.00466 2.03635 A15 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A16 1.81675 0.00021 0.00229 0.00208 0.00483 1.82158 A17 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A18 1.81305 0.00003 -0.00301 -0.00225 -0.00494 1.80811 A19 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A20 2.10059 -0.00002 0.00107 0.00035 0.00130 2.10189 A21 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A22 2.10358 -0.00003 0.00094 0.00034 0.00112 2.10470 A23 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 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 -0.00065 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 2.09443 A31 1.70164 0.00014 0.00092 -0.00079 -0.00054 1.70109 A32 1.87517 -0.00033 0.00285 0.00010 0.00300 1.87817 A33 1.96366 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A34 2.15830 -0.00015 0.00001 -0.00137 -0.00268 2.15562 D1 -1.33608 -0.00002 -0.02886 -0.00915 -0.03801 -1.37409 D2 1.82103 0.00004 -0.03465 -0.00988 -0.04451 1.77652 D3 0.74383 0.00013 -0.02738 -0.00815 -0.03571 0.70812 D4 -2.38225 0.00019 -0.03317 -0.00888 -0.04221 -2.42445 D5 2.86925 -0.00005 -0.02530 -0.00803 -0.03340 2.83585 D6 -0.25683 0.00001 -0.03108 -0.00876 -0.03989 -0.29673 D7 -1.01027 -0.00012 0.01429 0.00118 0.01570 -0.99457 D8 1.02290 0.00000 0.01016 0.00056 0.01079 1.03369 D9 1.10160 -0.00008 0.01554 0.00131 0.01691 1.11851 D10 3.13477 0.00003 0.01141 0.00069 0.01200 -3.13641 D11 3.11730 0.00000 0.01249 0.00127 0.01389 3.13120 D12 -1.13271 0.00011 0.00836 0.00066 0.00898 -1.12373 D13 0.04884 -0.00006 0.00295 -0.00196 0.00092 0.04976 D14 -3.11801 0.00002 -0.00167 -0.00076 -0.00244 -3.12045 D15 -3.10815 -0.00012 0.00866 -0.00125 0.00734 -3.10080 D16 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01217 D17 -0.00538 -0.00003 0.00551 -0.00022 0.00524 -0.00014 D18 3.13272 -0.00011 0.00538 0.00060 0.00593 3.13865 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 -2.56893 0.00007 0.03556 0.01957 0.05537 -2.51356 D22 -0.48166 0.00004 0.04104 0.02210 0.06331 -0.41835 D23 1.58168 0.00005 0.03845 0.02016 0.05855 1.64022 D24 0.59765 -0.00002 0.04008 0.01836 0.05860 0.65625 D25 2.68492 -0.00004 0.04556 0.02089 0.06654 2.75146 D26 -1.53493 -0.00004 0.04297 0.01894 0.06177 -1.47315 D27 -0.01773 0.00009 -0.00470 0.00025 -0.00447 -0.02220 D28 3.12349 0.00000 -0.00491 0.00099 -0.00394 3.11955 D29 3.09953 0.00018 -0.00903 0.00149 -0.00748 3.09205 D30 -0.04243 0.00009 -0.00924 0.00222 -0.00695 -0.04938 D31 -0.02156 -0.00006 -0.05523 -0.03092 -0.08612 -0.10768 D32 2.13866 -0.00026 -0.05226 -0.03044 -0.08270 2.05595 D33 -2.14800 -0.00014 -0.05270 -0.03026 -0.08278 -2.23078 D34 -0.01198 0.00008 -0.00255 0.00013 -0.00244 -0.01442 D35 3.13617 0.00006 -0.00304 0.00009 -0.00296 3.13321 D36 3.12612 0.00000 -0.00267 0.00095 -0.00175 3.12437 D37 -0.00892 -0.00001 -0.00317 0.00091 -0.00227 -0.01119 D38 0.01244 -0.00007 0.00173 -0.00027 0.00148 0.01392 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 0.00256 -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 0.00179 -0.00007 0.00171 0.00402 D46 0.68880 0.00012 0.02746 0.01926 0.04647 0.73527 D47 -1.27367 0.00037 0.02532 0.01963 0.04497 -1.22871 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108327 0.001800 NO RMS Displacement 0.031451 0.001200 NO Predicted change in Energy=-2.515649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787281 -0.841758 1.175414 2 6 0 0.532617 -0.475058 0.600138 3 6 0 0.722176 0.784736 0.002011 4 6 0 -0.353790 1.831506 -0.032358 5 1 0 1.452567 -2.369597 1.095496 6 1 0 -0.928445 -0.376754 2.170140 7 6 0 1.597651 -1.391121 0.641087 8 6 0 1.969520 1.102744 -0.558731 9 1 0 -0.334162 2.413382 -0.977528 10 6 0 3.025453 0.192609 -0.503760 11 6 0 2.838922 -1.056022 0.100153 12 1 0 2.116861 2.068442 -1.041639 13 1 0 3.990841 0.451461 -0.934456 14 1 0 3.661322 -1.768516 0.142874 15 16 0 -2.127288 -0.247615 0.075954 16 8 0 -1.704071 1.368608 0.071775 17 1 0 -0.248591 2.525972 0.828603 18 1 0 -0.891017 -1.931357 1.325133 19 8 0 -1.936573 -0.870993 -1.228802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485779 0.000000 3 C 2.510142 1.407398 0.000000 4 C 2.965293 2.550687 1.501536 0.000000 5 H 2.712488 2.163554 3.417454 4.710015 0.000000 6 H 1.107085 2.146922 2.962160 3.171378 3.285650 7 C 2.505036 1.405399 2.430891 3.827137 1.088555 8 C 3.793191 2.428400 1.404076 2.491171 3.880832 9 H 3.928920 3.403442 2.174358 1.110095 5.510600 10 C 4.292607 2.806885 2.431358 3.785166 3.405362 11 C 3.788330 2.430339 2.806891 4.306830 2.153641 12 H 4.671041 3.416819 2.163851 2.679348 4.970394 13 H 5.380930 3.895219 3.416462 4.646947 4.303709 14 H 4.659944 3.416273 3.895833 5.395553 2.479392 15 S 1.832331 2.720586 3.031610 2.734916 4.284580 16 O 2.635193 2.946361 2.496487 1.431215 4.998654 17 H 3.428129 3.109447 2.158134 1.111127 5.189582 18 H 1.104719 2.161749 3.424939 4.036153 2.395239 19 O 2.664954 3.098174 3.365306 3.352638 4.374293 6 7 8 9 10 6 H 0.000000 7 C 3.122195 0.000000 8 C 4.246629 2.792349 0.000000 9 H 4.248040 4.563558 2.683303 0.000000 10 C 4.806997 2.420226 1.395120 4.055034 0.000000 11 C 4.351931 1.394867 2.418730 4.823549 1.399494 12 H 5.056520 3.881974 1.089716 2.476006 2.152580 13 H 5.875698 3.406582 2.156635 4.749383 1.088337 14 H 5.206992 2.156242 3.405668 5.891304 2.160666 15 S 2.416509 3.937277 4.360061 3.377281 5.203902 16 O 2.837433 4.340690 3.736776 2.017236 4.907404 17 H 3.269211 4.334442 2.978303 1.811658 4.235461 18 H 1.769810 2.636900 4.575739 4.948646 4.816100 19 O 3.579582 4.032091 4.427436 3.663056 5.126269 11 12 13 14 15 11 C 0.000000 12 H 3.404017 0.000000 13 H 2.160980 2.477481 0.000000 14 H 1.088951 4.302404 2.489483 0.000000 15 S 5.031635 4.962452 6.240283 5.985451 0.000000 16 O 5.149604 4.040913 5.855397 6.215629 1.670720 17 H 4.784773 3.050000 5.038328 5.848099 3.433477 18 H 4.022342 5.536003 5.883545 4.706170 2.433886 19 O 4.960414 5.010552 6.080276 5.832964 1.458548 16 17 18 19 16 O 0.000000 17 H 2.007661 0.000000 18 H 3.622394 4.530677 0.000000 19 O 2.600263 4.315271 2.956374 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 0.774742 -1.168527 -0.867815 2 6 0 -0.524526 -0.594311 -0.432247 3 6 0 -0.641871 0.784353 -0.174791 4 6 0 0.494963 1.743227 -0.381628 5 1 0 -1.553595 -2.497330 -0.454631 6 1 0 0.950408 -0.978614 -1.944250 7 6 0 -1.642527 -1.429214 -0.264443 8 6 0 -1.871555 1.303758 0.260553 9 1 0 0.504032 2.545118 0.385966 10 6 0 -2.980018 0.470525 0.413496 11 6 0 -2.864984 -0.898646 0.147565 12 1 0 -1.963701 2.366858 0.481482 13 1 0 -3.930949 0.883985 0.744041 14 1 0 -3.728518 -1.551100 0.267690 15 16 0 2.140638 -0.392773 0.075567 16 8 0 1.815569 1.193376 -0.336463 17 1 0 0.437641 2.202513 -1.391763 18 1 0 0.813640 -2.264679 -0.736127 19 8 0 1.903867 -0.654548 1.490761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111777 0.7717441 0.6464471 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 343.9598163213 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001807 0.000007 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) = -0.773080105396E-01 A.U. after 15 cycles NFock= 14 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 -0.000206530 0.000069998 0.000188354 2 6 -0.000008277 0.000395012 -0.000247743 3 6 -0.000217140 -0.000410948 0.000644506 4 6 0.000302331 0.000029330 -0.000634705 5 1 -0.000004817 0.000013812 0.000028177 6 1 0.000083508 -0.000020842 0.000036283 7 6 0.000087598 -0.000105940 -0.000054164 8 6 0.000199944 0.000161899 0.000039314 9 1 0.000252006 0.000002462 -0.000435759 10 6 -0.000144968 0.000071605 -0.000150085 11 6 -0.000186792 -0.000136586 -0.000058689 12 1 0.000017360 0.000037600 0.000086701 13 1 0.000000544 -0.000025443 -0.000031056 14 1 -0.000006819 -0.000029680 -0.000069060 15 16 -0.000081502 -0.000040762 -0.000262163 16 8 -0.000351420 0.000333913 0.001081127 17 1 -0.000091766 0.000375517 0.000214674 18 1 0.000014926 -0.000104064 0.000013385 19 8 0.000341814 -0.000616881 -0.000389099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081127 RMS 0.000272684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656419 RMS 0.000198528 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= 6.1963D-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 --- 0.08801 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17564 Eigenvalues --- 0.21598 0.21999 0.22250 0.22766 0.23695 Eigenvalues --- 0.24583 0.26293 0.31469 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34988 Eigenvalues --- 0.35000 0.35182 0.39261 0.40628 0.41461 Eigenvalues --- 0.43601 0.44789 0.45437 0.45816 0.47085 Eigenvalues --- 0.94775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40812382D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80280 9.21062 -2.67741 -2.77485 1.04444 Iteration 1 RMS(Cart)= 0.05430137 RMS(Int)= 0.00241437 Iteration 2 RMS(Cart)= 0.00269875 RMS(Int)= 0.00100952 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00100951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100951 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 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R3 3.46260 -0.00015 0.00647 -0.00196 0.00522 3.46782 R4 2.08762 0.00010 -0.00304 0.00180 -0.00124 2.08637 R5 2.65960 -0.00021 0.00292 -0.00200 0.00020 2.65979 R6 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R7 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R8 2.65332 0.00011 -0.00188 -0.00015 -0.00227 2.65105 R9 2.09778 0.00038 -0.00107 0.00082 -0.00024 2.09753 R10 2.70461 0.00046 0.00477 -0.00171 0.00255 2.70716 R11 2.09973 0.00039 -0.00106 0.00054 -0.00052 2.09921 R12 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R13 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R14 2.63639 -0.00011 0.00128 -0.00046 0.00099 2.63739 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 0.00003 2.05669 R18 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R19 3.15720 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 A1 1.93639 0.00007 0.00650 -0.00110 0.00541 1.94180 A2 1.91485 -0.00040 -0.01532 0.00036 -0.01603 1.89883 A3 1.95986 0.00008 0.00461 -0.00061 0.00451 1.96437 A4 1.88566 0.00034 0.00101 0.00220 0.00316 1.88882 A5 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A6 1.90971 -0.00001 0.00285 -0.00100 0.00253 1.91224 A7 2.10032 0.00017 -0.00960 0.00019 -0.01161 2.08871 A8 2.09561 -0.00022 0.00851 -0.00028 0.01016 2.10577 A9 2.08722 0.00005 0.00107 0.00010 0.00136 2.08857 A10 2.13795 0.00035 -0.01388 0.00208 -0.01500 2.12295 A11 2.08531 0.00000 0.00075 0.00024 0.00165 2.08697 A12 2.05958 -0.00034 0.01316 -0.00240 0.01327 2.07286 A13 1.95221 -0.00024 0.00651 -0.00151 0.00600 1.95821 A14 2.03635 -0.00035 -0.00450 -0.00016 -0.00947 2.02688 A15 1.92851 0.00028 0.00032 0.00034 0.00173 1.93025 A16 1.82158 0.00029 -0.01343 0.00259 -0.00895 1.81263 A17 1.90758 0.00001 -0.00038 0.00061 -0.00007 1.90750 A18 1.80811 0.00004 0.01136 -0.00173 0.01081 1.81892 A19 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A20 2.10189 -0.00002 -0.00205 0.00010 -0.00242 2.09947 A21 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A22 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A23 2.09187 0.00000 0.00063 0.00023 0.00117 2.09304 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 2.09464 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 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A31 1.70109 0.00024 0.00581 -0.00202 0.00123 1.70232 A32 1.87817 -0.00053 -0.00388 0.00017 -0.00350 1.87466 A33 1.95853 0.00028 0.00567 -0.00042 0.00561 1.96414 A34 2.15562 -0.00026 0.01207 -0.00192 0.00485 2.16047 D1 -1.37409 0.00003 0.06828 -0.00812 0.06010 -1.31399 D2 1.77652 0.00011 0.07836 -0.01043 0.06802 1.84454 D3 0.70812 0.00024 0.06378 -0.00584 0.05712 0.76524 D4 -2.42445 0.00031 0.07386 -0.00816 0.06504 -2.35942 D5 2.83585 0.00000 0.05972 -0.00728 0.05210 2.88794 D6 -0.29673 0.00008 0.06980 -0.00959 0.06001 -0.23672 D7 -0.99457 -0.00021 -0.02101 -0.00199 -0.02212 -1.01669 D8 1.03369 0.00004 -0.01356 -0.00324 -0.01654 1.01715 D9 1.11851 -0.00016 -0.02161 -0.00176 -0.02314 1.09538 D10 -3.13641 0.00009 -0.01416 -0.00301 -0.01756 3.12921 D11 3.13120 -0.00004 -0.01854 -0.00080 -0.01888 3.11232 D12 -1.12373 0.00021 -0.01109 -0.00205 -0.01330 -1.13703 D13 0.04976 -0.00012 0.00604 0.00141 0.00713 0.05690 D14 -3.12045 0.00001 0.00607 -0.00186 0.00424 -3.11620 D15 -3.10080 -0.00020 -0.00401 0.00371 -0.00066 -3.10146 D16 0.01217 -0.00007 -0.00398 0.00044 -0.00354 0.00863 D17 -0.00014 -0.00005 -0.00626 0.00105 -0.00543 -0.00557 D18 3.13865 -0.00015 -0.00816 0.00166 -0.00672 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 0.00727 D21 -2.51356 0.00010 -0.12160 0.01147 -0.10914 -2.62270 D22 -0.41835 0.00003 -0.13791 0.01362 -0.12344 -0.54179 D23 1.64022 0.00005 -0.12576 0.01149 -0.11447 1.52575 D24 0.65625 -0.00004 -0.12138 0.01465 -0.10610 0.55015 D25 2.75146 -0.00011 -0.13769 0.01680 -0.12040 2.63106 D26 -1.47315 -0.00009 -0.12555 0.01467 -0.11143 -1.58458 D27 -0.02220 0.00016 0.00308 0.00041 0.00338 -0.01882 D28 3.11955 0.00003 0.00137 0.00077 0.00203 3.12158 D29 3.09205 0.00030 0.00252 -0.00264 0.00012 3.09217 D30 -0.04938 0.00017 0.00082 -0.00228 -0.00123 -0.05061 D31 -0.10768 -0.00002 0.18909 -0.02367 0.16534 0.05766 D32 2.05595 -0.00033 0.18397 -0.02371 0.16018 2.21614 D33 -2.23078 -0.00020 0.18289 -0.02273 0.16084 -2.06994 D34 -0.01442 0.00013 0.00139 -0.00002 0.00127 -0.01315 D35 3.13321 0.00011 0.00100 0.00060 0.00157 3.13478 D36 3.12437 0.00003 -0.00051 0.00059 -0.00002 3.12435 D37 -0.01119 0.00000 -0.00090 0.00122 0.00028 -0.01090 D38 0.01392 -0.00010 0.00011 -0.00108 -0.00087 0.01305 D39 -3.13325 -0.00011 -0.00064 -0.00086 -0.00147 -3.13472 D40 -3.12783 0.00002 0.00181 -0.00143 0.00047 -3.12735 D41 0.00818 0.00001 0.00105 -0.00122 -0.00013 0.00806 D42 0.00447 -0.00004 -0.00234 0.00088 -0.00147 0.00300 D43 3.14003 -0.00002 -0.00195 0.00025 -0.00177 3.13825 D44 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13240 D45 0.00402 -0.00001 -0.00120 0.00003 -0.00117 0.00285 D46 0.73527 0.00019 -0.10931 0.01733 -0.09285 0.64242 D47 -1.22871 0.00057 -0.10963 0.01827 -0.09127 -1.31998 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194634 0.001800 NO RMS Displacement 0.054502 0.001200 NO Predicted change in Energy=-1.653591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788051 -0.808804 1.191153 2 6 0 0.534971 -0.465329 0.610342 3 6 0 0.726275 0.792344 0.008076 4 6 0 -0.354440 1.832627 -0.001651 5 1 0 1.443750 -2.368204 1.093505 6 1 0 -0.949853 -0.290155 2.155114 7 6 0 1.591129 -1.390641 0.638073 8 6 0 1.967549 1.102988 -0.567069 9 1 0 -0.292156 2.493706 -0.891101 10 6 0 3.016598 0.183432 -0.525389 11 6 0 2.827646 -1.064247 0.079878 12 1 0 2.116033 2.067758 -1.051304 13 1 0 3.978545 0.434490 -0.968271 14 1 0 3.644629 -1.783713 0.110186 15 16 0 -2.101645 -0.276441 0.025552 16 8 0 -1.700646 1.343649 -0.031221 17 1 0 -0.309224 2.451677 0.919614 18 1 0 -0.892391 -1.888336 1.397727 19 8 0 -1.862004 -0.956131 -1.241711 --------------------------------------------------------------------- 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 2.930522 2.538935 1.500077 0.000000 5 H 2.724371 2.163390 3.417892 4.698919 0.000000 6 H 1.106524 2.149815 2.931038 3.084210 3.342848 7 C 2.510962 1.404436 2.431109 3.818893 1.088470 8 C 3.786770 2.428621 1.402873 2.498741 3.883432 9 H 3.935514 3.419702 2.177236 1.109967 5.530841 10 C 4.290268 2.805218 2.429184 3.789201 3.406686 11 C 3.791234 2.428262 2.804968 4.303975 2.154742 12 H 4.662287 3.417214 2.163421 2.694493 4.972919 13 H 5.378600 3.893572 3.414465 4.654450 4.304788 14 H 4.665575 3.414420 3.894005 5.392864 2.480406 15 S 1.835093 2.707287 3.023200 2.738911 4.252743 16 O 2.638197 2.946522 2.489062 1.432566 4.993004 17 H 3.306621 3.052415 2.157904 1.110854 5.131706 18 H 1.104061 2.163859 3.425968 4.011636 2.404241 19 O 2.663439 3.068627 3.364271 3.404067 4.286629 6 7 8 9 10 6 H 0.000000 7 C 3.157383 0.000000 8 C 4.226389 2.795040 0.000000 9 H 4.178741 4.579661 2.673081 0.000000 10 C 4.810625 2.421428 1.395645 4.052032 0.000000 11 C 4.378964 1.395382 2.419756 4.830631 1.399555 12 H 5.023994 3.884590 1.089638 2.450810 2.153669 13 H 5.879604 3.407522 2.156839 4.741857 1.088355 14 H 5.246114 2.156394 3.406510 5.898912 2.160564 15 S 2.421125 3.905535 4.337323 3.433398 5.168310 16 O 2.830736 4.331291 3.714930 2.011435 4.882898 17 H 3.074818 4.295814 3.035274 1.811283 4.277156 18 H 1.769498 2.644360 4.581234 4.980092 4.823981 19 O 3.579659 3.955567 4.400067 3.806406 5.060877 11 12 13 14 15 11 C 0.000000 12 H 3.405205 0.000000 13 H 2.160879 2.478590 0.000000 14 H 1.089041 4.303428 2.488975 0.000000 15 S 4.992144 4.944056 6.201759 5.941271 0.000000 16 O 5.129887 4.016458 5.827336 6.194542 1.669944 17 H 4.786109 3.148616 5.100796 5.850355 3.384486 18 H 4.031690 5.540672 5.892324 4.717335 2.437903 19 O 4.873510 5.000493 6.010042 5.730228 1.457862 16 17 18 19 16 O 0.000000 17 H 2.016896 0.000000 18 H 3.625038 4.405042 0.000000 19 O 2.603903 4.323841 2.962395 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 0.788018 -1.118279 -0.930065 2 6 0 -0.515959 -0.576683 -0.469608 3 6 0 -0.639715 0.796816 -0.188094 4 6 0 0.496556 1.750843 -0.409349 5 1 0 -1.526490 -2.489324 -0.499382 6 1 0 0.981193 -0.854517 -1.987189 7 6 0 -1.621326 -1.424839 -0.292875 8 6 0 -1.863855 1.300923 0.276027 9 1 0 0.467884 2.607817 0.295492 10 6 0 -2.961763 0.454636 0.437957 11 6 0 -2.839797 -0.909767 0.151107 12 1 0 -1.960590 2.359952 0.513536 13 1 0 -3.909855 0.854629 0.792418 14 1 0 -3.695020 -1.571555 0.280100 15 16 0 2.125170 -0.392488 0.096005 16 8 0 1.813722 1.212952 -0.242043 17 1 0 0.488414 2.133060 -1.452344 18 1 0 0.833474 -2.219838 -0.871303 19 8 0 1.844443 -0.735741 1.484792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871314 0.7813168 0.6543082 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 344.3122094074 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011074 0.002660 -0.000099 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) = -0.772020256492E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 -0.000285465 -0.000277541 0.000180172 2 6 -0.000010068 -0.000124367 0.000175820 3 6 0.000226342 0.000103086 0.000508459 4 6 0.000168458 0.000374752 -0.000641452 5 1 0.000004147 0.000028874 0.000022141 6 1 0.000125650 -0.000099278 -0.000001674 7 6 0.000173214 -0.000197674 -0.000045688 8 6 0.000388176 0.000120970 -0.000160142 9 1 0.000183930 0.000042022 -0.000276419 10 6 -0.000121814 0.000004077 -0.000083877 11 6 -0.000193375 -0.000043294 -0.000044599 12 1 0.000017057 0.000013203 0.000069487 13 1 -0.000009252 -0.000036434 -0.000022321 14 1 -0.000014158 -0.000007127 -0.000050328 15 16 -0.000180651 -0.000180208 0.000019519 16 8 -0.000682153 0.000673241 0.000611272 17 1 -0.000085848 0.000263340 0.000138687 18 1 0.000055452 -0.000117151 0.000022172 19 8 0.000240360 -0.000540493 -0.000421229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682153 RMS 0.000251685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908422 RMS 0.000208338 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= 4.47D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00748 0.01446 0.01618 0.01848 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07607 0.09512 0.10380 0.12303 0.12440 Eigenvalues --- 0.14632 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 0.32885 Eigenvalues --- 0.33130 0.33205 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39720 0.41453 Eigenvalues --- 0.43782 0.45081 0.45795 0.46229 0.57861 Eigenvalues --- 0.92271 Eigenvalue 1 is 6.05D-05 Eigenvector: D31 D33 D32 D22 D25 1 0.37906 0.37394 0.37110 -0.27478 -0.26480 D23 D26 D21 D24 D46 1 -0.25735 -0.24736 -0.24427 -0.23428 -0.22877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94737100D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.132D+01 DidBck=T Rises=F En-DIIS coefs: 0.32937 0.00000 0.00000 0.00000 0.67063 Iteration 1 RMS(Cart)= 0.11432629 RMS(Int)= 0.24419077 Iteration 2 RMS(Cart)= 0.09663800 RMS(Int)= 0.17439743 Iteration 3 RMS(Cart)= 0.06954726 RMS(Int)= 0.11026586 Iteration 4 RMS(Cart)= 0.06654382 RMS(Int)= 0.05573084 Iteration 5 RMS(Cart)= 0.03829960 RMS(Int)= 0.03368424 Iteration 6 RMS(Cart)= 0.00723618 RMS(Int)= 0.03324804 Iteration 7 RMS(Cart)= 0.00024528 RMS(Int)= 0.03324763 Iteration 8 RMS(Cart)= 0.00001068 RMS(Int)= 0.03324763 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03324763 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 0.03846 2.84501 R2 2.09103 -0.00007 -0.00071 0.00425 0.00355 2.09458 R3 3.46782 0.00014 0.00156 -0.03628 -0.00854 3.45929 R4 2.08637 0.00011 -0.00013 0.00574 0.00561 2.09198 R5 2.65979 0.00056 0.00063 -0.00395 -0.01118 2.64861 R6 2.65400 0.00011 0.00025 0.01345 0.00954 2.66354 R7 2.83474 0.00059 0.00090 0.01977 -0.00660 2.82813 R8 2.65105 0.00033 0.00056 0.01708 0.00915 2.66020 R9 2.09753 0.00026 0.00046 0.00230 0.00276 2.10029 R10 2.70716 0.00072 0.00190 -0.00973 -0.03733 2.66982 R11 2.09921 0.00026 0.00009 0.00284 0.00293 2.10214 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 2.63739 -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 0.00011 -0.00044 0.01248 2.65725 R17 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R18 2.05799 -0.00001 0.00005 -0.00076 -0.00071 2.05728 R19 3.15574 0.00091 0.00234 0.01814 0.00763 3.16337 R20 2.75496 0.00066 0.00102 0.01326 0.01428 2.76924 A1 1.94180 -0.00001 0.00087 -0.03063 -0.03401 1.90779 A2 1.89883 -0.00032 -0.00546 0.08477 0.05927 1.95810 A3 1.96437 0.00007 0.00093 -0.02675 -0.01179 1.95258 A4 1.88882 0.00024 0.00200 -0.01498 -0.00963 1.87919 A5 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A6 1.91224 0.00009 0.00204 -0.00908 0.00175 1.91400 A7 2.08871 0.00019 -0.00005 0.08330 0.03771 2.12642 A8 2.10577 -0.00018 -0.00025 -0.07533 -0.02853 2.07724 A9 2.08857 -0.00001 0.00021 -0.00734 -0.00933 2.07925 A10 2.12295 0.00025 0.00086 0.11963 0.01452 2.13746 A11 2.08697 -0.00014 -0.00031 -0.01460 0.00984 2.09681 A12 2.07286 -0.00011 -0.00035 -0.10410 -0.02404 2.04881 A13 1.95821 -0.00013 -0.00139 -0.05647 -0.04090 1.91731 A14 2.02688 -0.00027 -0.00111 0.08323 -0.08363 1.94325 A15 1.93025 0.00020 0.00248 -0.00354 0.05630 1.98654 A16 1.81263 0.00024 0.00096 0.06087 0.11162 1.92425 A17 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A18 1.81892 -0.00001 -0.00121 -0.08518 -0.02993 1.78899 A19 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A20 2.09947 -0.00002 -0.00020 0.01722 0.00587 2.10534 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 2.09304 0.00002 -0.00009 -0.01045 -0.00071 2.09233 A24 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A25 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A26 2.09464 -0.00003 0.00014 0.00439 0.00356 2.09821 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 0.00600 0.00298 2.09635 A30 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A31 1.70232 0.00044 -0.00140 -0.01994 -0.11273 1.58959 A32 1.87466 -0.00040 -0.00252 0.01476 0.00172 1.87638 A33 1.96414 0.00011 0.00407 -0.02137 -0.00636 1.95778 A34 2.16047 -0.00031 -0.00169 -0.02444 -0.18485 1.97562 D1 -1.31399 -0.00007 0.01031 -0.35589 -0.33991 -1.65390 D2 1.84454 0.00004 0.01549 -0.39940 -0.38195 1.46259 D3 0.76524 0.00002 0.00984 -0.33910 -0.33596 0.42928 D4 -2.35942 0.00013 0.01502 -0.38262 -0.37800 -2.73741 D5 2.88794 -0.00004 0.00922 -0.30903 -0.29904 2.58890 D6 -0.23672 0.00007 0.01440 -0.35254 -0.34107 -0.57779 D7 -1.01669 -0.00006 -0.00885 0.07686 0.09858 -0.91811 D8 1.01715 0.00012 -0.00575 0.04972 0.04895 1.06609 D9 1.09538 -0.00011 -0.00982 0.08080 0.08637 1.18175 D10 3.12921 0.00007 -0.00672 0.05367 0.03675 -3.11723 D11 3.11232 0.00001 -0.00775 0.06074 0.07172 -3.09915 D12 -1.13703 0.00019 -0.00465 0.03360 0.02209 -1.11494 D13 0.05690 -0.00011 -0.00833 -0.07641 -0.09588 -0.03899 D14 -3.11620 0.00008 0.00109 -0.04313 -0.04836 3.11863 D15 -3.10146 -0.00022 -0.01347 -0.03401 -0.05399 3.12774 D16 0.00863 -0.00003 -0.00404 -0.00073 -0.00646 0.00217 D17 -0.00557 -0.00008 -0.00549 0.02688 0.02348 0.01791 D18 3.13193 -0.00016 -0.00549 0.03356 0.03115 -3.12010 D19 -3.13023 0.00002 -0.00031 -0.01750 -0.01787 3.13509 D20 0.00727 -0.00005 -0.00031 -0.01082 -0.01019 -0.00292 D21 -2.62270 0.00013 0.00613 0.78206 0.81416 -1.80854 D22 -0.54179 0.00015 0.00550 0.88066 0.86995 0.32816 D23 1.52575 0.00010 0.00502 0.82391 0.81385 2.33960 D24 0.55015 -0.00006 -0.00322 0.74752 0.76730 1.31745 D25 2.63106 -0.00004 -0.00385 0.84611 0.82309 -2.82904 D26 -1.58458 -0.00009 -0.00433 0.78936 0.76698 -0.81760 D27 -0.01882 0.00008 0.00533 0.01074 0.01747 -0.00135 D28 3.12158 -0.00001 0.00539 0.02006 0.02590 -3.13571 D29 3.09217 0.00028 0.01449 0.04707 0.06330 -3.12772 D30 -0.05061 0.00018 0.01456 0.05639 0.07172 0.02111 D31 0.05766 -0.00007 -0.00650 -1.21465 -1.16541 -1.10775 D32 2.21614 -0.00022 -0.00825 -1.18897 -1.19119 1.02494 D33 -2.06994 -0.00015 -0.00808 -1.19777 -1.16810 3.04515 D34 -0.01315 0.00007 0.00343 0.01218 0.01597 0.00282 D35 3.13478 0.00007 0.00377 0.00969 0.01311 -3.13530 D36 3.12435 0.00000 0.00343 0.01885 0.02366 -3.13518 D37 -0.01090 0.00000 0.00378 0.01635 0.02079 0.00989 D38 0.01305 -0.00006 -0.00223 -0.00937 -0.01183 0.00122 D39 -3.13472 -0.00008 -0.00291 -0.00621 -0.00965 3.13881 D40 -3.12735 0.00003 -0.00229 -0.01867 -0.02024 3.13559 D41 0.00806 0.00001 -0.00298 -0.01551 -0.01806 -0.01001 D42 0.00300 -0.00002 -0.00217 -0.00209 -0.00496 -0.00196 D43 3.13825 -0.00002 -0.00251 0.00042 -0.00208 3.13617 D44 -3.13240 0.00000 -0.00148 -0.00526 -0.00715 -3.13955 D45 0.00285 0.00000 -0.00182 -0.00275 -0.00427 -0.00142 D46 0.64242 0.00011 0.00856 0.73304 0.68005 1.32247 D47 -1.31998 0.00030 0.01083 0.73316 0.73260 -0.58738 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460715 0.001800 NO RMS Displacement 0.347876 0.001200 NO Predicted change in Energy=-8.133221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807076 -0.943602 1.085711 2 6 0 0.531152 -0.512806 0.547071 3 6 0 0.726768 0.753790 -0.020299 4 6 0 -0.383879 1.744816 -0.175507 5 1 0 1.481916 -2.381256 1.088704 6 1 0 -0.844602 -0.745164 2.175559 7 6 0 1.624036 -1.397634 0.643655 8 6 0 2.000193 1.129759 -0.487953 9 1 0 -0.716966 1.775557 -1.235401 10 6 0 3.075062 0.248872 -0.389707 11 6 0 2.884953 -1.023153 0.178701 12 1 0 2.148834 2.117739 -0.923383 13 1 0 4.057990 0.541197 -0.754453 14 1 0 3.721936 -1.715439 0.252142 15 16 0 -2.191316 -0.033215 0.307197 16 8 0 -1.472072 1.434124 0.670269 17 1 0 -0.115010 2.775049 0.146637 18 1 0 -0.966505 -2.033077 0.971093 19 8 0 -2.158702 -0.324886 -1.128531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505513 0.000000 3 C 2.541077 1.401585 0.000000 4 C 2.999559 2.540917 1.496582 0.000000 5 H 2.703024 2.165277 3.410080 4.701477 0.000000 6 H 1.108402 2.144449 3.088342 3.455398 3.044788 7 C 2.512343 1.409484 2.423747 3.818081 1.088935 8 C 3.828316 2.434621 1.407716 2.481877 3.883515 9 H 3.576242 3.157786 2.145892 1.111426 5.245536 10 C 4.320862 2.815881 2.430204 3.774653 3.411948 11 C 3.802640 2.436499 2.802657 4.297950 2.154312 12 H 4.705919 3.420366 2.167532 2.667026 4.973353 13 H 5.409224 3.904290 3.417780 4.638327 4.309771 14 H 4.669316 3.422632 3.891316 5.386460 2.482103 15 S 1.830576 2.774775 3.040040 2.580935 4.429072 16 O 2.503676 2.796180 2.403047 1.412810 4.843373 17 H 3.897330 3.374591 2.195893 1.112406 5.479520 18 H 1.107028 2.175774 3.408322 3.990817 2.475848 19 O 2.666940 3.174629 3.273784 2.888238 4.732746 6 7 8 9 10 6 H 0.000000 7 C 2.977688 0.000000 8 C 4.324638 2.794593 0.000000 9 H 4.243227 4.368099 2.891140 0.000000 10 C 4.788786 2.425756 1.393183 4.174380 0.000000 11 C 4.239611 1.395108 2.421210 4.775592 1.406156 12 H 5.173038 3.884440 1.089862 2.902974 2.152992 13 H 5.854495 3.411438 2.156839 4.955316 1.088412 14 H 5.049181 2.157652 3.406947 5.839836 2.165394 15 S 2.410661 4.065926 4.421936 2.797316 5.319773 16 O 2.721932 4.195885 3.672974 2.078062 4.817136 17 H 4.128042 4.547812 2.753864 1.808691 4.104363 18 H 1.767574 2.687361 4.575330 4.408694 4.836665 19 O 3.580573 4.312835 4.452274 2.549880 5.316705 11 12 13 14 15 11 C 0.000000 12 H 3.409056 0.000000 13 H 2.166561 2.481713 0.000000 14 H 1.088666 4.306943 2.493707 0.000000 15 S 5.173489 4.997783 6.364815 6.148125 0.000000 16 O 5.026282 4.014725 5.780029 6.088702 1.673983 17 H 4.840159 2.588820 4.818297 5.907433 3.496165 18 H 4.059748 5.524822 5.903385 4.753868 2.437287 19 O 5.256889 4.956145 6.287869 6.198531 1.465419 16 17 18 19 16 O 0.000000 17 H 1.978354 0.000000 18 H 3.516757 4.952055 0.000000 19 O 2.607923 3.925854 2.957646 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 0.756666 -1.358593 -0.533381 2 6 0 -0.547547 -0.667700 -0.236285 3 6 0 -0.633273 0.725105 -0.105193 4 6 0 0.565082 1.616399 -0.201609 5 1 0 -1.662471 -2.523822 -0.222966 6 1 0 0.845751 -1.518998 -1.626491 7 6 0 -1.719436 -1.441615 -0.116375 8 6 0 -1.876375 1.336247 0.145542 9 1 0 0.868223 1.952445 0.813500 10 6 0 -3.029905 0.564001 0.263712 11 6 0 -2.950164 -0.833794 0.133004 12 1 0 -1.939110 2.420083 0.241266 13 1 0 -3.989328 1.038928 0.460165 14 1 0 -3.849119 -1.440163 0.229907 15 16 0 2.200801 -0.369540 0.002579 16 8 0 1.641550 0.963044 -0.842215 17 1 0 0.409260 2.510733 -0.844521 18 1 0 0.803874 -2.365262 -0.075233 19 8 0 2.097177 -0.188243 1.453043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708864 0.7489316 0.6345679 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 344.9125786483 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997179 0.074025 -0.012259 0.001804 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) = -0.741100081193E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-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 0.006460610 -0.004995565 -0.003265683 2 6 -0.006079758 -0.005838902 0.003659506 3 6 0.009233258 0.001298889 -0.000798583 4 6 0.007656489 0.009664974 -0.003726606 5 1 0.000107857 0.000213471 -0.000447874 6 1 -0.000082923 0.000599933 -0.000135624 7 6 -0.000103948 0.001011589 -0.000141769 8 6 0.000192998 -0.001988257 0.001281484 9 1 -0.001490825 0.001377689 -0.001432165 10 6 -0.000842546 -0.004214822 0.001440213 11 6 -0.001630765 0.003639914 -0.001395204 12 1 -0.000313889 -0.000552254 -0.000100096 13 1 -0.000256823 -0.000260992 0.000313888 14 1 -0.000227516 0.000303174 0.000094428 15 16 -0.002900490 -0.017529594 0.006925197 16 8 -0.012293457 0.014028562 -0.000954760 17 1 0.001899942 -0.001103773 -0.000217381 18 1 0.001400551 0.001218770 -0.000933904 19 8 -0.000728766 0.003127194 -0.000165069 ------------------------------------------------------------------- Cartesian Forces: Max 0.017529594 RMS 0.004588396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014027998 RMS 0.002971011 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= 3.20D-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 -0.51976. Iteration 1 RMS(Cart)= 0.09266964 RMS(Int)= 0.06929166 Iteration 2 RMS(Cart)= 0.06306955 RMS(Int)= 0.01339778 Iteration 3 RMS(Cart)= 0.01323991 RMS(Int)= 0.00616524 Iteration 4 RMS(Cart)= 0.00022667 RMS(Int)= 0.00616225 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00616225 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84501 -0.00606 -0.01938 0.00000 -0.02454 2.82047 R2 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R3 3.45929 0.00132 0.00172 0.00000 -0.00211 3.45717 R4 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R5 2.64861 0.00678 0.00571 0.00000 0.00735 2.65596 R6 2.66354 -0.00232 -0.00401 0.00000 -0.00324 2.66030 R7 2.82813 0.00995 0.00487 0.00000 0.00925 2.83738 R8 2.66020 -0.00148 -0.00358 0.00000 -0.00213 2.65807 R9 2.10029 0.00185 -0.00131 0.00000 -0.00131 2.09898 R10 2.66982 0.01396 0.01808 0.00000 0.02328 2.69310 R11 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R12 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R13 2.63637 -0.00267 -0.00024 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 2.65725 -0.00502 -0.00654 0.00000 -0.00880 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 3.16337 0.01403 -0.00320 0.00000 -0.00225 3.16112 R20 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 A1 1.90779 -0.00093 0.01486 0.00000 0.01541 1.92320 A2 1.95810 0.00144 -0.02248 0.00000 -0.01893 1.93917 A3 1.95258 -0.00092 0.00378 0.00000 0.00149 1.95407 A4 1.87919 -0.00093 0.00337 0.00000 0.00376 1.88294 A5 1.84743 0.00078 0.00401 0.00000 0.00443 1.85187 A6 1.91400 0.00049 -0.00223 0.00000 -0.00470 1.90930 A7 2.12642 0.00497 -0.01357 0.00000 -0.00490 2.12152 A8 2.07724 -0.00437 0.00955 0.00000 0.00088 2.07812 A9 2.07925 -0.00059 0.00414 0.00000 0.00427 2.08352 A10 2.13746 0.00020 0.00025 0.00000 0.01863 2.15609 A11 2.09681 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A12 2.04881 0.00230 0.00560 0.00000 -0.00843 2.04038 A13 1.91731 0.00012 0.01814 0.00000 0.01174 1.92905 A14 1.94325 -0.00359 0.04839 0.00000 0.07967 2.02292 A15 1.98654 0.00106 -0.03016 0.00000 -0.03839 1.94815 A16 1.92425 0.00071 -0.05336 0.00000 -0.06290 1.86135 A17 1.89968 -0.00030 0.00411 0.00000 0.00613 1.90581 A18 1.78899 0.00215 0.00994 0.00000 -0.00040 1.78859 A19 2.08732 -0.00018 0.00191 0.00000 0.00089 2.08821 A20 2.10534 0.00061 -0.00179 0.00000 0.00027 2.10561 A21 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A22 2.10090 0.00063 0.00197 0.00000 0.00539 2.10629 A23 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A24 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A25 2.08998 0.00084 0.00120 0.00000 0.00085 2.09082 A26 2.09821 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A27 2.09500 -0.00065 0.00041 0.00000 0.00059 2.09558 A28 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A29 2.09635 -0.00049 -0.00122 0.00000 -0.00070 2.09565 A30 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A31 1.58959 0.00323 0.05795 0.00000 0.07477 1.66436 A32 1.87638 0.00013 0.00093 0.00000 0.00200 1.87838 A33 1.95778 -0.00413 0.00039 0.00000 -0.00141 1.95638 A34 1.97562 0.00052 0.09355 0.00000 0.12717 2.10280 D1 -1.65390 0.00003 0.14543 0.00000 0.14515 -1.50875 D2 1.46259 0.00010 0.16317 0.00000 0.16335 1.62594 D3 0.42928 -0.00084 0.14493 0.00000 0.14795 0.57723 D4 -2.73741 -0.00076 0.16266 0.00000 0.16615 -2.57126 D5 2.58890 0.00020 0.12835 0.00000 0.12889 2.71779 D6 -0.57779 0.00028 0.14609 0.00000 0.14710 -0.43070 D7 -0.91811 0.00279 -0.03974 0.00000 -0.04490 -0.96301 D8 1.06609 -0.00043 -0.01684 0.00000 -0.01806 1.04803 D9 1.18175 0.00190 -0.03287 0.00000 -0.03491 1.14684 D10 -3.11723 -0.00131 -0.00997 0.00000 -0.00807 -3.12530 D11 -3.09915 0.00257 -0.02747 0.00000 -0.03008 -3.12922 D12 -1.11494 -0.00064 -0.00457 0.00000 -0.00324 -1.11818 D13 -0.03899 -0.00080 0.04613 0.00000 0.04867 0.00968 D14 3.11863 0.00015 0.02293 0.00000 0.02408 -3.14048 D15 3.12774 -0.00082 0.02840 0.00000 0.03045 -3.12499 D16 0.00217 0.00013 0.00520 0.00000 0.00587 0.00804 D17 0.01791 -0.00001 -0.00938 0.00000 -0.00984 0.00808 D18 -3.12010 -0.00016 -0.01270 0.00000 -0.01358 -3.13368 D19 3.13509 0.00014 0.00796 0.00000 0.00784 -3.14026 D20 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D21 -1.80854 0.00169 -0.36644 0.00000 -0.37077 -2.17931 D22 0.32816 0.00025 -0.38801 0.00000 -0.38757 -0.05941 D23 2.33960 0.00125 -0.36351 0.00000 -0.36045 1.97914 D24 1.31745 0.00073 -0.34366 0.00000 -0.34681 0.97064 D25 -2.82904 -0.00071 -0.36523 0.00000 -0.36361 3.09054 D26 -0.81760 0.00028 -0.34073 0.00000 -0.33650 -1.15410 D27 -0.00135 -0.00016 -0.01084 0.00000 -0.01117 -0.01253 D28 -3.13571 -0.00044 -0.01452 0.00000 -0.01441 3.13306 D29 -3.12772 0.00075 -0.03296 0.00000 -0.03440 3.12106 D30 0.02111 0.00047 -0.03664 0.00000 -0.03764 -0.01654 D31 -1.10775 0.00574 0.51980 0.00000 0.51505 -0.59270 D32 1.02494 0.00394 0.53588 0.00000 0.53802 1.56297 D33 3.04515 0.00501 0.52353 0.00000 0.51946 -2.71858 D34 0.00282 -0.00007 -0.00896 0.00000 -0.00890 -0.00608 D35 -3.13530 -0.00003 -0.00763 0.00000 -0.00742 3.14046 D36 -3.13518 -0.00022 -0.01229 0.00000 -0.01265 3.13536 D37 0.00989 -0.00018 -0.01095 0.00000 -0.01117 -0.00129 D38 0.00122 0.00008 0.00660 0.00000 0.00644 0.00766 D39 3.13881 0.00004 0.00578 0.00000 0.00591 -3.13846 D40 3.13559 0.00036 0.01027 0.00000 0.00968 -3.13792 D41 -0.01001 0.00032 0.00945 0.00000 0.00915 -0.00085 D42 -0.00196 0.00004 0.00334 0.00000 0.00362 0.00166 D43 3.13617 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 1.32247 -0.00473 -0.30520 0.00000 -0.29597 1.02650 D47 -0.58738 -0.00561 -0.33334 0.00000 -0.33192 -0.91929 Item Value Threshold Converged? Maximum Force 0.014028 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.712813 0.001800 NO RMS Displacement 0.158895 0.001200 NO Predicted change in Energy=-3.831765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792750 -0.905962 1.137716 2 6 0 0.528215 -0.494805 0.577676 3 6 0 0.718492 0.769890 -0.005158 4 6 0 -0.361806 1.807781 -0.105978 5 1 0 1.466227 -2.375677 1.093288 6 1 0 -0.883895 -0.569065 2.189015 7 6 0 1.609052 -1.394377 0.643846 8 6 0 1.981128 1.113181 -0.521294 9 1 0 -0.493538 2.131690 -1.160236 10 6 0 3.047108 0.218328 -0.446909 11 6 0 2.859782 -1.040774 0.139410 12 1 0 2.130409 2.089852 -0.981144 13 1 0 4.021116 0.494299 -0.846541 14 1 0 3.689588 -1.743405 0.196399 15 16 0 -2.170104 -0.164768 0.188798 16 8 0 -1.648482 1.414905 0.364237 17 1 0 -0.136734 2.695834 0.523841 18 1 0 -0.909732 -2.005421 1.156705 19 8 0 -2.057362 -0.630835 -1.192169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492529 0.000000 3 C 2.529524 1.405473 0.000000 4 C 3.016104 2.561527 1.501475 0.000000 5 H 2.695369 2.164117 3.414716 4.720303 0.000000 6 H 1.107718 2.143824 3.029000 3.344991 3.160307 7 C 2.500221 1.407770 2.428652 3.834100 1.088737 8 C 3.810990 2.429879 1.406589 2.478769 3.878676 9 H 3.820659 3.311011 2.158176 1.110734 5.406978 10 C 4.303438 2.811256 2.433479 3.776677 3.405916 11 C 3.788902 2.434413 2.807940 4.307332 2.152637 12 H 4.691410 3.417221 2.165262 2.656429 4.968436 13 H 5.391782 3.899626 3.419240 4.635049 4.304319 14 H 4.656044 3.420330 3.896754 5.395938 2.479418 15 S 1.829458 2.746101 3.042234 2.692171 4.350761 16 O 2.591712 2.903542 2.480940 1.425128 4.959984 17 H 3.712161 3.259637 2.172674 1.111741 5.349204 18 H 1.105828 2.164469 3.421022 4.054023 2.405471 19 O 2.665201 3.136249 3.328121 3.162526 4.547907 6 7 8 9 10 6 H 0.000000 7 C 3.046879 0.000000 8 C 4.287666 2.789952 0.000000 9 H 4.320178 4.484277 2.751287 0.000000 10 C 4.798007 2.420449 1.393775 4.087293 0.000000 11 C 4.294008 1.394208 2.418281 4.795661 1.401499 12 H 5.119157 3.879724 1.089786 2.630384 2.151359 13 H 5.865533 3.406817 2.156468 4.812646 1.088373 14 H 5.125070 2.156540 3.404997 5.861345 2.162180 15 S 2.412189 4.000128 4.401148 3.147139 5.269743 16 O 2.801882 4.310658 3.748235 2.042472 4.913077 17 H 3.740403 4.448819 2.842963 1.811542 4.149366 18 H 1.769025 2.642096 4.571480 4.759950 4.813858 19 O 3.579559 4.170915 4.449838 3.174604 5.228011 11 12 13 14 15 11 C 0.000000 12 H 3.404181 0.000000 13 H 2.162694 2.477637 0.000000 14 H 1.088814 4.302500 2.490974 0.000000 15 S 5.105837 4.994646 6.311696 6.068620 0.000000 16 O 5.138614 4.067631 5.870081 6.204683 1.672793 17 H 4.805115 2.787854 4.900247 5.869821 3.525606 18 H 4.021774 5.530291 5.880039 4.705804 2.431745 19 O 5.110719 4.998409 6.191388 6.016092 1.461847 16 17 18 19 16 O 0.000000 17 H 1.987873 0.000000 18 H 3.587811 4.806230 0.000000 19 O 2.602813 4.207165 2.953599 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 0.759111 -1.271626 -0.716094 2 6 0 -0.536409 -0.630730 -0.343908 3 6 0 -0.639914 0.756535 -0.143569 4 6 0 0.514556 1.704731 -0.293741 5 1 0 -1.606007 -2.512033 -0.351923 6 1 0 0.894590 -1.249835 -1.815280 7 6 0 -1.681468 -1.436738 -0.198968 8 6 0 -1.881683 1.316160 0.207604 9 1 0 0.651712 2.301262 0.633119 10 6 0 -3.011423 0.511353 0.343922 11 6 0 -2.910370 -0.871332 0.138568 12 1 0 -1.964121 2.390379 0.371587 13 1 0 -3.968509 0.954146 0.613138 14 1 0 -3.790288 -1.503354 0.247241 15 16 0 2.171824 -0.390199 0.041695 16 8 0 1.775678 1.108851 -0.586122 17 1 0 0.369346 2.393967 -1.153878 18 1 0 0.792054 -2.337684 -0.424049 19 8 0 1.999027 -0.441825 1.492376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0759836 0.7572362 0.6365160 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 343.9014649168 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027599 -0.004431 0.000688 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 -0.034246 0.005758 -0.001006 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) = -0.776500213188E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.002009855 -0.000662264 -0.001301795 2 6 -0.001826097 -0.001047110 0.000617769 3 6 0.001927987 -0.000571333 0.002073813 4 6 0.000704391 0.001541049 -0.002175407 5 1 0.000031457 0.000015839 -0.000135937 6 1 -0.000069770 0.000291347 0.000070715 7 6 -0.000025087 0.000320176 -0.000127578 8 6 -0.000024477 -0.000357242 0.000569627 9 1 -0.000355018 0.000424111 -0.000734447 10 6 -0.000335690 -0.001156111 0.000252826 11 6 -0.000531547 0.000885977 -0.000443233 12 1 -0.000105395 -0.000120311 -0.000074228 13 1 -0.000077336 -0.000059250 0.000081252 14 1 -0.000068350 0.000080118 0.000028743 15 16 0.000531312 -0.004158581 0.001276730 16 8 -0.002231820 0.003898237 0.000233709 17 1 0.000285959 -0.000199016 0.000245964 18 1 0.000372160 0.000264809 -0.000349266 19 8 -0.000212535 0.000609556 -0.000109258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158581 RMS 0.001121406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003608337 RMS 0.000724551 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 0.01720 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 --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21729 0.22001 0.22684 0.23065 Eigenvalues --- 0.24278 0.24713 0.32492 0.32539 0.32888 Eigenvalues --- 0.33161 0.33230 0.34856 0.34902 0.34919 Eigenvalues --- 0.34998 0.35005 0.38366 0.39552 0.41448 Eigenvalues --- 0.43922 0.45746 0.46105 0.46439 0.50127 Eigenvalues --- 0.91978 RFO step: Lambda=-1.86466771D-04 EMin= 2.77327107D-04 Quartic linear search produced a step of -0.10461. Iteration 1 RMS(Cart)= 0.01806940 RMS(Int)= 0.00053993 Iteration 2 RMS(Cart)= 0.00027721 RMS(Int)= 0.00049684 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049684 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 -0.00602 2.81445 R2 2.09328 0.00016 -0.00013 0.00080 0.00067 2.09396 R3 3.45717 -0.00032 0.00057 -0.00260 -0.00237 3.45481 R4 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R5 2.65596 0.00041 0.00038 -0.00254 -0.00206 2.65390 R6 2.66030 -0.00066 -0.00047 -0.00041 -0.00082 2.65948 R7 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R8 2.65807 -0.00048 -0.00050 -0.00050 -0.00087 2.65720 R9 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R10 2.69310 0.00235 0.00120 0.00110 0.00275 2.69585 R11 2.10089 0.00004 -0.00012 0.00026 0.00014 2.10103 R12 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R13 2.63467 -0.00087 0.00013 -0.00158 -0.00158 2.63309 R14 2.63385 -0.00018 0.00027 -0.00085 -0.00064 2.63321 R15 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R16 2.64845 -0.00140 -0.00040 -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 -0.00019 2.05737 R19 3.16112 0.00361 -0.00041 0.00730 0.00703 3.16815 R20 2.76249 -0.00011 -0.00065 0.00107 0.00041 2.76291 A1 1.92320 0.00011 0.00138 -0.00282 -0.00138 1.92183 A2 1.93917 0.00004 -0.00254 0.00629 0.00402 1.94319 A3 1.95407 -0.00040 0.00061 -0.00325 -0.00283 1.95124 A4 1.88294 -0.00024 0.00028 -0.00243 -0.00214 1.88080 A5 1.85187 0.00023 0.00034 0.00162 0.00200 1.85386 A6 1.90930 0.00027 0.00004 0.00035 0.00023 1.90953 A7 2.12152 0.00085 -0.00222 0.00550 0.00392 2.12544 A8 2.07812 -0.00100 0.00183 -0.00553 -0.00437 2.07376 A9 2.08352 0.00015 0.00039 0.00000 0.00043 2.08394 A10 2.15609 0.00081 -0.00190 0.00432 0.00381 2.15990 A11 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08548 A12 2.04038 -0.00012 0.00201 -0.00347 -0.00262 2.03776 A13 1.92905 0.00050 0.00242 -0.00052 0.00143 1.93048 A14 2.02292 -0.00096 0.00140 -0.00824 -0.00432 2.01860 A15 1.94815 -0.00011 -0.00205 0.00198 -0.00077 1.94738 A16 1.86135 0.00054 -0.00416 0.00966 0.00470 1.86606 A17 1.90581 0.00003 0.00019 0.00153 0.00186 1.90767 A18 1.78859 0.00003 0.00204 -0.00394 -0.00271 1.78587 A19 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A20 2.10561 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 0.00095 2.10723 A23 2.09039 -0.00016 0.00015 -0.00089 -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 2.09062 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 2.09292 A29 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09597 A30 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A31 1.66436 0.00129 0.00384 -0.00108 0.00415 1.66851 A32 1.87838 0.00017 -0.00002 0.00121 0.00126 1.87964 A33 1.95638 -0.00078 0.00023 -0.00443 -0.00437 1.95201 A34 2.10280 -0.00162 0.00553 -0.01725 -0.00897 2.09383 D1 -1.50875 -0.00014 0.01409 -0.02208 -0.00804 -1.51679 D2 1.62594 0.00014 0.01575 -0.02729 -0.01155 1.61440 D3 0.57723 -0.00034 0.01369 -0.02292 -0.00904 0.56818 D4 -2.57126 -0.00007 0.01536 -0.02813 -0.01255 -2.58381 D5 2.71779 -0.00024 0.01235 -0.02023 -0.00786 2.70993 D6 -0.43070 0.00003 0.01401 -0.02544 -0.01137 -0.44207 D7 -0.96301 0.00001 -0.00330 0.01755 0.01382 -0.94919 D8 1.04803 -0.00027 -0.00150 0.01265 0.01107 1.05910 D9 1.14684 0.00002 -0.00296 0.01634 0.01318 1.16002 D10 -3.12530 -0.00027 -0.00116 0.01144 0.01043 -3.11487 D11 -3.12922 0.00030 -0.00238 0.01713 0.01450 -3.11472 D12 -1.11818 0.00001 -0.00058 0.01223 0.01175 -1.10643 D13 0.00968 -0.00022 0.00419 -0.02911 -0.02477 -0.01509 D14 -3.14048 0.00032 0.00210 -0.00827 -0.00612 3.13659 D15 -3.12499 -0.00048 0.00253 -0.02387 -0.02122 3.13697 D16 0.00804 0.00005 0.00043 -0.00303 -0.00257 0.00547 D17 0.00808 -0.00016 -0.00086 0.00467 0.00378 0.01186 D18 -3.13368 -0.00030 -0.00114 0.00399 0.00281 -3.13087 D19 -3.14026 0.00010 0.00078 -0.00040 0.00038 -3.13989 D20 0.00117 -0.00003 0.00051 -0.00108 -0.00060 0.00057 D21 -2.17931 0.00066 -0.03497 0.08439 0.04906 -2.13025 D22 -0.05941 0.00106 -0.03755 0.09080 0.05329 -0.00613 D23 1.97914 0.00035 -0.03546 0.08144 0.04622 2.02536 D24 0.97064 0.00014 -0.03289 0.06406 0.03087 1.00151 D25 3.09054 0.00055 -0.03547 0.07046 0.03510 3.12563 D26 -1.15410 -0.00016 -0.03338 0.06111 0.02803 -1.12606 D27 -0.01253 -0.00003 -0.00101 0.00488 0.00386 -0.00866 D28 3.13306 -0.00021 -0.00141 -0.00117 -0.00257 3.13050 D29 3.12106 0.00047 -0.00304 0.02439 0.02126 -3.14086 D30 -0.01654 0.00029 -0.00344 0.01834 0.01483 -0.00170 D31 -0.59270 0.00018 0.05074 -0.09272 -0.04238 -0.63508 D32 1.56297 0.00060 0.05157 -0.09146 -0.03980 1.52316 D33 -2.71858 0.00084 0.05103 -0.08777 -0.03712 -2.75569 D34 -0.00608 -0.00001 -0.00087 0.00339 0.00252 -0.00355 D35 3.14046 0.00003 -0.00076 0.00206 0.00131 -3.14141 D36 3.13536 -0.00015 -0.00115 0.00271 0.00155 3.13691 D37 -0.00129 -0.00010 -0.00104 0.00138 0.00034 -0.00095 D38 0.00766 0.00000 0.00065 -0.00258 -0.00194 0.00572 D39 -3.13846 -0.00003 0.00055 -0.00284 -0.00229 -3.14075 D40 -3.13792 0.00018 0.00106 0.00345 0.00447 -3.13345 D41 -0.00085 0.00015 0.00095 0.00319 0.00412 0.00327 D42 0.00166 0.00003 0.00029 -0.00156 -0.00125 0.00042 D43 3.13832 -0.00001 0.00018 -0.00023 -0.00004 3.13828 D44 -3.13540 0.00005 0.00040 -0.00130 -0.00090 -3.13630 D45 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D46 1.02650 -0.00044 -0.03047 0.04123 0.01150 1.03800 D47 -0.91929 -0.00104 -0.03237 0.04155 0.00929 -0.91000 Item Value Threshold Converged? Maximum Force 0.003608 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.085336 0.001800 NO RMS Displacement 0.018051 0.001200 NO Predicted change in Energy=-9.274030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787867 -0.911271 1.135128 2 6 0 0.528278 -0.494767 0.576171 3 6 0 0.720320 0.772350 0.001864 4 6 0 -0.363795 1.806567 -0.121411 5 1 0 1.462855 -2.379304 1.082443 6 1 0 -0.872209 -0.588987 2.191938 7 6 0 1.607825 -1.395417 0.639489 8 6 0 1.985249 1.117619 -0.506015 9 1 0 -0.508967 2.096521 -1.184987 10 6 0 3.049728 0.221162 -0.435934 11 6 0 2.859382 -1.041098 0.139935 12 1 0 2.135753 2.095910 -0.961810 13 1 0 4.024975 0.498498 -0.831286 14 1 0 3.687900 -1.745344 0.193674 15 16 0 -2.172342 -0.156762 0.209774 16 8 0 -1.642357 1.424328 0.382882 17 1 0 -0.133566 2.713771 0.478684 18 1 0 -0.903489 -2.010700 1.137436 19 8 0 -2.080961 -0.612408 -1.176471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489344 0.000000 3 C 2.528536 1.404384 0.000000 4 C 3.024131 2.564869 1.503366 0.000000 5 H 2.687684 2.163614 3.413492 4.723074 0.000000 6 H 1.108074 2.140314 3.030810 3.368790 3.144636 7 C 2.493872 1.407338 2.427641 3.836529 1.088696 8 C 3.807876 2.427690 1.406128 2.478019 3.876153 9 H 3.808875 3.300353 2.161757 1.111909 5.390949 10 C 4.298579 2.809737 2.433437 3.776847 3.403830 11 C 3.782815 2.433686 2.807711 4.308871 2.151605 12 H 4.689120 3.414817 2.164239 2.652872 4.965813 13 H 5.386806 3.898000 3.419046 4.634249 4.302157 14 H 4.649141 3.419570 3.896422 5.397368 2.478435 15 S 1.828205 2.746241 3.045319 2.689830 4.349241 16 O 2.598278 2.903780 2.480422 1.426583 4.959772 17 H 3.741652 3.277539 2.173844 1.111817 5.371452 18 H 1.105495 2.159404 3.416379 4.055551 2.395512 19 O 2.665502 3.145428 3.339641 3.148532 4.558865 6 7 8 9 10 6 H 0.000000 7 C 3.034962 0.000000 8 C 4.284451 2.787467 0.000000 9 H 4.329841 4.472488 2.764122 0.000000 10 C 4.789953 2.418460 1.393435 4.091743 0.000000 11 C 4.282510 1.393374 2.416903 4.790183 1.400414 12 H 5.118851 3.877142 1.089704 2.654120 2.150947 13 H 5.857040 3.404806 2.156292 4.820313 1.088267 14 H 5.111244 2.155902 3.403695 5.854428 2.161207 15 S 2.409593 4.001072 4.407036 3.128811 5.275394 16 O 2.814116 4.310509 3.747497 2.048079 4.912609 17 H 3.793290 4.465840 2.829613 1.813760 4.145237 18 H 1.770373 2.633101 4.564221 4.734824 4.804647 19 O 3.578800 4.185445 4.469515 3.132017 5.250448 11 12 13 14 15 11 C 0.000000 12 H 3.402690 0.000000 13 H 2.161535 2.477483 0.000000 14 H 1.088711 4.301109 2.489776 0.000000 15 S 5.109322 5.000682 6.318220 6.071762 0.000000 16 O 5.138385 4.066120 5.869413 6.204374 1.676513 17 H 4.813682 2.758004 4.890493 5.879502 3.531130 18 H 4.011774 5.523412 5.870409 4.694886 2.430561 19 O 5.130661 5.016148 6.215763 6.036605 1.462067 16 17 18 19 16 O 0.000000 17 H 1.987031 0.000000 18 H 3.593702 4.831911 0.000000 19 O 2.602355 4.194681 2.948868 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 0.752282 -1.278158 -0.702853 2 6 0 -0.538076 -0.631584 -0.335342 3 6 0 -0.642245 0.755924 -0.144911 4 6 0 0.516254 1.705685 -0.271176 5 1 0 -1.606118 -2.513207 -0.333736 6 1 0 0.881630 -1.272190 -1.803335 7 6 0 -1.682812 -1.436963 -0.188565 8 6 0 -1.886095 1.316427 0.195485 9 1 0 0.663043 2.271847 0.674475 10 6 0 -3.015357 0.512122 0.335209 11 6 0 -2.912472 -0.871059 0.141858 12 1 0 -1.968987 2.391302 0.354314 13 1 0 -3.973561 0.955986 0.598178 14 1 0 -3.791933 -1.503075 0.253196 15 16 0 2.173095 -0.391706 0.030515 16 8 0 1.770758 1.109856 -0.597285 17 1 0 0.368641 2.421552 -1.108959 18 1 0 0.782305 -2.339260 -0.394181 19 8 0 2.020065 -0.432358 1.483982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0819557 0.7561506 0.6347500 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 343.8691618787 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000926 -0.000906 -0.000080 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) = -0.777917474539E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.000163518 -0.000509151 -0.000618811 2 6 -0.000732695 -0.000682118 0.000558488 3 6 0.000920036 0.000627075 0.000426578 4 6 0.000372959 0.000753207 -0.001042623 5 1 0.000023792 -0.000089459 -0.000085805 6 1 -0.000137778 0.000131131 0.000222485 7 6 0.000181834 -0.000351677 0.000161697 8 6 0.000104466 0.000104035 -0.000060070 9 1 -0.000219406 -0.000018341 0.000059336 10 6 0.000175294 -0.000361105 -0.000014497 11 6 0.000115990 0.000212570 -0.000174024 12 1 0.000023978 0.000042544 0.000024680 13 1 0.000014337 0.000039121 0.000031851 14 1 0.000014615 -0.000036527 0.000006170 15 16 -0.000028513 -0.003187615 0.001150302 16 8 -0.001137930 0.002959081 -0.000399624 17 1 0.000242226 -0.000154259 -0.000000173 18 1 -0.000032384 -0.000104533 -0.000172778 19 8 -0.000064338 0.000626021 -0.000073184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187615 RMS 0.000701363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627280 RMS 0.000418714 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=-9.27D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6052D-01 4.1551D-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 0.05921 0.06311 0.06743 Eigenvalues --- 0.07102 0.09928 0.10724 0.12135 0.12338 Eigenvalues --- 0.14936 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19913 0.21149 0.22000 0.22702 0.22962 Eigenvalues --- 0.24432 0.24701 0.31937 0.32500 0.32653 Eigenvalues --- 0.33170 0.33299 0.33805 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37176 0.39711 0.41560 Eigenvalues --- 0.42613 0.44728 0.45814 0.46174 0.54852 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.55485698D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97887 -0.97887 Iteration 1 RMS(Cart)= 0.03936307 RMS(Int)= 0.00101995 Iteration 2 RMS(Cart)= 0.00122357 RMS(Int)= 0.00032042 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00032042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81445 -0.00014 -0.00589 0.00404 -0.00168 2.81278 R2 2.09396 0.00026 0.00066 0.00197 0.00263 2.09658 R3 3.45481 -0.00019 -0.00232 -0.00303 -0.00507 3.44974 R4 2.08908 0.00011 -0.00062 0.00146 0.00085 2.08993 R5 2.65390 0.00132 -0.00202 0.00234 0.00005 2.65395 R6 2.65948 0.00048 -0.00080 0.00322 0.00236 2.66185 R7 2.84095 0.00128 0.00350 0.00076 0.00394 2.84489 R8 2.65720 0.00029 -0.00085 0.00163 0.00070 2.65790 R9 2.10120 -0.00003 0.00217 -0.00115 0.00103 2.10223 R10 2.69585 0.00131 0.00269 0.00089 0.00340 2.69925 R11 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R12 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R13 2.63309 0.00018 -0.00154 0.00172 0.00025 2.63334 R14 2.63321 0.00029 -0.00063 0.00106 0.00049 2.63370 R15 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R16 2.64640 -0.00011 -0.00201 0.00147 -0.00041 2.64599 R17 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R18 2.05737 0.00004 -0.00019 0.00037 0.00018 2.05755 R19 3.16815 0.00263 0.00688 0.00771 0.01469 3.18284 R20 2.76291 -0.00013 0.00041 0.00009 0.00050 2.76340 A1 1.92183 0.00011 -0.00135 -0.00063 -0.00184 1.91999 A2 1.94319 0.00000 0.00393 0.00718 0.01071 1.95390 A3 1.95124 -0.00003 -0.00277 0.00017 -0.00251 1.94873 A4 1.88080 -0.00022 -0.00210 -0.00349 -0.00562 1.87518 A5 1.85386 0.00007 0.00196 -0.00009 0.00181 1.85567 A6 1.90953 0.00007 0.00023 -0.00366 -0.00317 1.90636 A7 2.12544 0.00034 0.00383 0.00309 0.00621 2.13165 A8 2.07376 -0.00019 -0.00427 -0.00156 -0.00521 2.06855 A9 2.08394 -0.00015 0.00042 -0.00155 -0.00107 2.08288 A10 2.15990 0.00020 0.00373 0.00140 0.00376 2.16367 A11 2.08548 -0.00025 -0.00117 0.00067 -0.00030 2.08518 A12 2.03776 0.00005 -0.00256 -0.00210 -0.00387 2.03388 A13 1.93048 0.00011 0.00140 -0.00258 -0.00094 1.92954 A14 2.01860 -0.00015 -0.00422 -0.00080 -0.00666 2.01195 A15 1.94738 -0.00012 -0.00076 0.00008 -0.00019 1.94719 A16 1.86606 0.00013 0.00460 0.00103 0.00622 1.87227 A17 1.90767 0.00006 0.00182 0.00150 0.00322 1.91088 A18 1.78587 -0.00002 -0.00266 0.00123 -0.00101 1.78486 A19 2.08808 0.00005 -0.00013 0.00020 0.00015 2.08823 A20 2.10615 0.00002 0.00053 0.00060 0.00097 2.10712 A21 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A22 2.10723 0.00010 0.00093 0.00040 0.00112 2.10835 A23 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A24 2.08644 -0.00006 -0.00006 -0.00044 -0.00042 2.08602 A25 2.09062 0.00013 -0.00020 -0.00022 -0.00041 2.09021 A26 2.09713 -0.00009 0.00035 -0.00039 -0.00005 2.09708 A27 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09588 A28 2.09292 0.00015 -0.00046 0.00013 -0.00029 2.09262 A29 2.09597 -0.00009 0.00032 -0.00029 0.00001 2.09599 A30 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A31 1.66851 0.00082 0.00406 0.00496 0.00830 1.67681 A32 1.87964 0.00019 0.00123 0.00095 0.00218 1.88182 A33 1.95201 -0.00077 -0.00427 -0.01036 -0.01443 1.93758 A34 2.09383 -0.00079 -0.00878 -0.00682 -0.01668 2.07715 D1 -1.51679 -0.00012 -0.00787 -0.02115 -0.02909 -1.54588 D2 1.61440 0.00008 -0.01130 -0.02291 -0.03422 1.58018 D3 0.56818 -0.00032 -0.00885 -0.02133 -0.03046 0.53772 D4 -2.58381 -0.00012 -0.01229 -0.02309 -0.03559 -2.61940 D5 2.70993 -0.00026 -0.00770 -0.02073 -0.02860 2.68133 D6 -0.44207 -0.00006 -0.01113 -0.02250 -0.03372 -0.47579 D7 -0.94919 0.00023 0.01353 0.02227 0.03585 -0.91334 D8 1.05910 -0.00023 0.01084 0.01330 0.02412 1.08322 D9 1.16002 0.00023 0.01290 0.02359 0.03642 1.19644 D10 -3.11487 -0.00024 0.01021 0.01462 0.02469 -3.09018 D11 -3.11472 0.00023 0.01420 0.01970 0.03392 -3.08081 D12 -1.10643 -0.00023 0.01151 0.01073 0.02219 -1.08424 D13 -0.01509 -0.00006 -0.02424 -0.01247 -0.03685 -0.05193 D14 3.13659 0.00020 -0.00599 -0.00740 -0.01334 3.12325 D15 3.13697 -0.00025 -0.02077 -0.01070 -0.03166 3.10532 D16 0.00547 0.00001 -0.00252 -0.00562 -0.00815 -0.00269 D17 0.01186 -0.00009 0.00370 0.00710 0.01074 0.02260 D18 -3.13087 -0.00016 0.00275 0.00467 0.00736 -3.12350 D19 -3.13989 0.00010 0.00037 0.00540 0.00581 -3.13408 D20 0.00057 0.00003 -0.00058 0.00298 0.00243 0.00301 D21 -2.13025 0.00042 0.04802 0.04765 0.09601 -2.03424 D22 -0.00613 0.00057 0.05216 0.04638 0.09863 0.09250 D23 2.02536 0.00035 0.04524 0.04749 0.09269 2.11805 D24 1.00151 0.00017 0.03022 0.04272 0.07316 1.07467 D25 3.12563 0.00032 0.03436 0.04145 0.07578 -3.08177 D26 -1.12606 0.00010 0.02744 0.04256 0.06984 -1.05622 D27 -0.00866 -0.00005 0.00378 0.00364 0.00742 -0.00124 D28 3.13050 -0.00004 -0.00251 0.00489 0.00238 3.13288 D29 -3.14086 0.00019 0.02081 0.00834 0.02916 -3.11170 D30 -0.00170 0.00020 0.01452 0.00959 0.02412 0.02242 D31 -0.63508 0.00026 -0.04149 -0.03917 -0.08021 -0.71529 D32 1.52316 0.00041 -0.03896 -0.04228 -0.08118 1.44199 D33 -2.75569 0.00051 -0.03633 -0.03969 -0.07565 -2.83134 D34 -0.00355 -0.00003 0.00247 0.00174 0.00419 0.00063 D35 -3.14141 0.00000 0.00128 0.00042 0.00170 -3.13971 D36 3.13691 -0.00010 0.00152 -0.00069 0.00081 3.13772 D37 -0.00095 -0.00007 0.00033 -0.00200 -0.00168 -0.00263 D38 0.00572 0.00005 -0.00190 0.00107 -0.00082 0.00490 D39 -3.14075 0.00003 -0.00225 0.00087 -0.00137 3.14106 D40 -3.13345 0.00005 0.00437 -0.00018 0.00421 -3.12924 D41 0.00327 0.00003 0.00403 -0.00038 0.00366 0.00692 D42 0.00042 -0.00001 -0.00122 -0.00376 -0.00499 -0.00457 D43 3.13828 -0.00004 -0.00004 -0.00245 -0.00250 3.13577 D44 -3.13630 0.00001 -0.00088 -0.00356 -0.00443 -3.14074 D45 0.00156 -0.00003 0.00030 -0.00225 -0.00195 -0.00039 D46 1.03800 -0.00032 0.01125 0.00741 0.01823 1.05623 D47 -0.91000 -0.00071 0.00909 0.00677 0.01582 -0.89419 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.183446 0.001800 NO RMS Displacement 0.039277 0.001200 NO Predicted change in Energy=-1.000090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784186 -0.923461 1.128063 2 6 0 0.528667 -0.497329 0.570985 3 6 0 0.723699 0.774071 0.007181 4 6 0 -0.366572 1.799928 -0.151912 5 1 0 1.462239 -2.387996 1.061959 6 1 0 -0.853582 -0.637220 2.197717 7 6 0 1.609627 -1.398381 0.632252 8 6 0 1.994151 1.126261 -0.482875 9 1 0 -0.544130 2.017461 -1.228343 10 6 0 3.059253 0.230057 -0.413874 11 6 0 2.864471 -1.039303 0.144106 12 1 0 2.147242 2.108991 -0.928484 13 1 0 4.037797 0.513388 -0.796751 14 1 0 3.692372 -1.744627 0.195118 15 16 0 -2.182562 -0.135049 0.258876 16 8 0 -1.625543 1.446015 0.422555 17 1 0 -0.120508 2.743984 0.381608 18 1 0 -0.905642 -2.022116 1.091803 19 8 0 -2.140081 -0.564006 -1.138480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.532134 1.404411 0.000000 4 C 3.038022 2.569323 1.505451 0.000000 5 H 2.682473 2.165003 3.414187 4.728292 0.000000 6 H 1.109464 2.139261 3.045982 3.420179 3.117402 7 C 2.490325 1.408589 2.427989 3.840502 1.088904 8 C 3.809938 2.427820 1.406500 2.477171 3.875493 9 H 3.776148 3.273018 2.163314 1.112452 5.355283 10 C 4.298859 2.811210 2.434759 3.777485 3.403343 11 C 3.780778 2.435558 2.808911 4.311438 2.151205 12 H 4.692378 3.414835 2.164245 2.649121 4.965278 13 H 5.387111 3.899519 3.420163 4.633516 4.301899 14 H 4.645887 3.421412 3.897715 5.399937 2.477666 15 S 1.825523 2.753075 3.055520 2.685275 4.359506 16 O 2.611521 2.905037 2.478503 1.428381 4.964160 17 H 3.801028 3.311103 2.175646 1.111951 5.413427 18 H 1.105943 2.157190 3.413183 4.055298 2.396168 19 O 2.665497 3.170005 3.362175 3.115578 4.598433 6 7 8 9 10 6 H 0.000000 7 C 3.016198 0.000000 8 C 4.290107 2.786607 0.000000 9 H 4.345225 4.446173 2.791564 0.000000 10 C 4.783603 2.418182 1.393694 4.103966 0.000000 11 C 4.266487 1.393505 2.416656 4.779747 1.400199 12 H 5.130278 3.876413 1.089845 2.709571 2.151042 13 H 5.849473 3.404837 2.156530 4.841752 1.088311 14 H 5.089445 2.156107 3.403766 5.841874 2.161270 15 S 2.403636 4.014488 4.425610 3.087002 5.297407 16 O 2.843764 4.312874 3.744893 2.054621 4.911769 17 H 3.907453 4.496151 2.799311 1.816379 4.130799 18 H 1.773047 2.631884 4.560777 4.672468 4.802055 19 O 3.576402 4.229892 4.514276 3.036298 5.309299 11 12 13 14 15 11 C 0.000000 12 H 3.402443 0.000000 13 H 2.161656 2.477398 0.000000 14 H 1.088808 4.301195 2.490332 0.000000 15 S 5.128683 5.019237 6.342530 6.091769 0.000000 16 O 5.139510 4.061865 5.867702 6.205815 1.684288 17 H 4.824911 2.694855 4.863701 5.892407 3.543440 18 H 4.009714 5.519756 5.867965 4.692843 2.425967 19 O 5.188109 5.056693 6.280425 6.098349 1.462331 16 17 18 19 16 O 0.000000 17 H 1.987846 0.000000 18 H 3.604731 4.882267 0.000000 19 O 2.596491 4.163189 2.936680 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 0.744171 -1.296074 -0.667031 2 6 0 -0.542713 -0.637653 -0.312187 3 6 0 -0.648233 0.752191 -0.140226 4 6 0 0.516656 1.701643 -0.229417 5 1 0 -1.613044 -2.519437 -0.289436 6 1 0 0.860461 -1.332613 -1.769778 7 6 0 -1.690567 -1.440546 -0.164147 8 6 0 -1.897255 1.317833 0.173199 9 1 0 0.686580 2.204314 0.748335 10 6 0 -3.028742 0.516253 0.313164 11 6 0 -2.923441 -0.869960 0.146194 12 1 0 -1.981372 2.395080 0.315418 13 1 0 -3.989939 0.965007 0.556355 14 1 0 -3.803698 -1.500601 0.259963 15 16 0 2.181022 -0.392547 0.005008 16 8 0 1.756012 1.111070 -0.623743 17 1 0 0.358997 2.469015 -1.018543 18 1 0 0.776571 -2.344387 -0.316173 19 8 0 2.072717 -0.400788 1.463299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0975807 0.7512924 0.6292436 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 343.6273413479 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003532 -0.002110 -0.000561 Ang= 0.48 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) = -0.779165446374E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000644932 0.000026901 -0.000031621 2 6 0.000647404 -0.000562170 0.000408791 3 6 0.000361591 0.000747045 -0.000944785 4 6 -0.000243065 -0.000359560 0.000545675 5 1 -0.000004660 0.000101835 -0.000008754 6 1 0.000158593 -0.000192350 -0.000041424 7 6 -0.000060246 0.000120867 -0.000050816 8 6 0.000130308 -0.000194963 -0.000224710 9 1 -0.000029881 -0.000128176 0.000513543 10 6 -0.000083716 0.000057243 0.000049087 11 6 -0.000114259 0.000138945 0.000214487 12 1 0.000062630 0.000014113 0.000139376 13 1 -0.000019615 0.000022528 0.000036245 14 1 -0.000047608 -0.000015903 -0.000038131 15 16 -0.000125088 -0.000772872 0.000798934 16 8 0.000155490 0.001112808 -0.000833024 17 1 -0.000100978 -0.000272641 -0.000241696 18 1 -0.000045345 -0.000161053 -0.000027279 19 8 0.000003378 0.000317401 -0.000263898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112808 RMS 0.000363699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636385 RMS 0.000187964 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= 2.83D-01 DXNew= 4.3815D-01 8.4896D-01 Trust test= 1.25D+00 RLast= 2.83D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00676 0.01236 0.01610 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05700 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12158 0.12311 Eigenvalues --- 0.14752 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19664 0.21348 0.22000 0.22727 0.23088 Eigenvalues --- 0.24528 0.24664 0.31723 0.32505 0.32751 Eigenvalues --- 0.33174 0.33446 0.34810 0.34880 0.34935 Eigenvalues --- 0.35005 0.35040 0.38005 0.41450 0.41536 Eigenvalues --- 0.42699 0.44538 0.45834 0.46282 0.55648 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.51634195D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36561 -0.42517 0.05957 Iteration 1 RMS(Cart)= 0.03027180 RMS(Int)= 0.00061425 Iteration 2 RMS(Cart)= 0.00072192 RMS(Int)= 0.00020567 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00020567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81278 0.00059 -0.00025 0.00062 0.00047 2.81324 R2 2.09658 -0.00010 0.00092 0.00013 0.00105 2.09763 R3 3.44974 0.00004 -0.00171 -0.00135 -0.00291 3.44683 R4 2.08993 0.00017 0.00035 0.00077 0.00112 2.09105 R5 2.65395 0.00064 0.00014 -0.00060 -0.00062 2.65333 R6 2.66185 -0.00035 0.00091 -0.00164 -0.00076 2.66109 R7 2.84489 0.00001 0.00123 -0.00049 0.00056 2.84545 R8 2.65790 0.00002 0.00031 -0.00047 -0.00022 2.65768 R9 2.10223 -0.00052 0.00024 -0.00065 -0.00041 2.10182 R10 2.69925 -0.00039 0.00108 -0.00242 -0.00145 2.69780 R11 2.10128 -0.00037 0.00008 -0.00056 -0.00047 2.10081 R12 2.05773 -0.00010 0.00015 -0.00038 -0.00023 2.05750 R13 2.63334 -0.00014 0.00018 -0.00109 -0.00085 2.63249 R14 2.63370 -0.00017 0.00022 -0.00093 -0.00068 2.63302 R15 2.05951 -0.00004 0.00011 -0.00015 -0.00004 2.05947 R16 2.64599 -0.00001 -0.00003 -0.00047 -0.00040 2.64559 R17 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R18 2.05755 -0.00003 0.00008 -0.00024 -0.00016 2.05739 R19 3.18284 0.00052 0.00495 0.00195 0.00696 3.18980 R20 2.76340 0.00016 0.00016 0.00051 0.00066 2.76407 A1 1.91999 -0.00010 -0.00059 -0.00289 -0.00339 1.91661 A2 1.95390 0.00004 0.00368 0.00575 0.00908 1.96298 A3 1.94873 0.00000 -0.00075 -0.00224 -0.00290 1.94583 A4 1.87518 0.00004 -0.00193 0.00105 -0.00084 1.87434 A5 1.85567 -0.00004 0.00054 -0.00064 -0.00015 1.85553 A6 1.90636 0.00006 -0.00117 -0.00125 -0.00225 1.90411 A7 2.13165 -0.00002 0.00204 0.00186 0.00343 2.13508 A8 2.06855 0.00008 -0.00164 -0.00167 -0.00289 2.06567 A9 2.08288 -0.00006 -0.00041 -0.00022 -0.00060 2.08228 A10 2.16367 -0.00033 0.00115 -0.00084 -0.00048 2.16319 A11 2.08518 -0.00004 -0.00004 0.00036 0.00047 2.08566 A12 2.03388 0.00037 -0.00126 0.00054 -0.00015 2.03374 A13 1.92954 -0.00012 -0.00043 -0.00186 -0.00212 1.92742 A14 2.01195 0.00056 -0.00218 -0.00139 -0.00460 2.00734 A15 1.94719 -0.00002 -0.00002 0.00202 0.00230 1.94949 A16 1.87227 -0.00021 0.00199 0.00242 0.00476 1.87703 A17 1.91088 0.00001 0.00107 -0.00021 0.00079 1.91167 A18 1.78486 -0.00024 -0.00021 -0.00082 -0.00073 1.78413 A19 2.08823 -0.00003 0.00006 -0.00030 -0.00019 2.08804 A20 2.10712 0.00000 0.00032 0.00016 0.00038 2.10749 A21 2.08783 0.00003 -0.00039 0.00015 -0.00019 2.08765 A22 2.10835 -0.00008 0.00035 -0.00039 -0.00018 2.10818 A23 2.08879 0.00007 -0.00021 0.00033 0.00019 2.08898 A24 2.08602 0.00000 -0.00015 0.00007 -0.00001 2.08602 A25 2.09021 0.00004 -0.00014 -0.00014 -0.00027 2.08994 A26 2.09708 -0.00004 -0.00004 0.00000 -0.00004 2.09703 A27 2.09588 0.00000 0.00018 0.00015 0.00032 2.09620 A28 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A29 2.09599 -0.00009 -0.00002 -0.00029 -0.00032 2.09567 A30 2.09458 -0.00004 0.00010 0.00006 0.00015 2.09472 A31 1.67681 0.00016 0.00279 0.00084 0.00313 1.67994 A32 1.88182 0.00014 0.00072 0.00071 0.00139 1.88321 A33 1.93758 -0.00041 -0.00502 -0.00582 -0.01070 1.92688 A34 2.07715 -0.00015 -0.00556 -0.00721 -0.01349 2.06366 D1 -1.54588 -0.00022 -0.01016 -0.02506 -0.03523 -1.58112 D2 1.58018 -0.00018 -0.01182 -0.02726 -0.03906 1.54112 D3 0.53772 -0.00021 -0.01060 -0.02196 -0.03270 0.50503 D4 -2.61940 -0.00017 -0.01226 -0.02416 -0.03653 -2.65592 D5 2.68133 -0.00011 -0.00999 -0.02103 -0.03111 2.65023 D6 -0.47579 -0.00006 -0.01165 -0.02322 -0.03494 -0.51073 D7 -0.91334 0.00022 0.01228 0.01585 0.02819 -0.88515 D8 1.08322 -0.00013 0.00816 0.01008 0.01821 1.10144 D9 1.19644 0.00014 0.01253 0.01646 0.02897 1.22541 D10 -3.09018 -0.00020 0.00841 0.01068 0.01900 -3.07119 D11 -3.08081 0.00015 0.01154 0.01563 0.02721 -3.05359 D12 -1.08424 -0.00020 0.00741 0.00986 0.01724 -1.06700 D13 -0.05193 0.00010 -0.01200 -0.00075 -0.01277 -0.06470 D14 3.12325 0.00004 -0.00451 -0.00316 -0.00765 3.11559 D15 3.10532 0.00006 -0.01031 0.00148 -0.00889 3.09643 D16 -0.00269 -0.00001 -0.00283 -0.00094 -0.00377 -0.00646 D17 0.02260 -0.00003 0.00370 0.00213 0.00580 0.02840 D18 -3.12350 0.00003 0.00253 0.00365 0.00615 -3.11735 D19 -3.13408 0.00001 0.00210 0.00002 0.00213 -3.13195 D20 0.00301 0.00007 0.00092 0.00154 0.00248 0.00549 D21 -2.03424 0.00003 0.03218 0.03074 0.06310 -1.97114 D22 0.09250 0.00007 0.03289 0.03146 0.06438 0.15688 D23 2.11805 0.00012 0.03114 0.03092 0.06199 2.18004 D24 1.07467 0.00009 0.02491 0.03309 0.05814 1.13281 D25 -3.08177 0.00013 0.02561 0.03381 0.05942 -3.02236 D26 -1.05622 0.00018 0.02386 0.03327 0.05703 -0.99919 D27 -0.00124 -0.00006 0.00248 0.00005 0.00253 0.00128 D28 3.13288 0.00008 0.00102 0.00297 0.00399 3.13687 D29 -3.11170 -0.00011 0.00940 -0.00216 0.00728 -3.10443 D30 0.02242 0.00003 0.00794 0.00076 0.00874 0.03116 D31 -0.71529 0.00011 -0.02680 -0.03406 -0.06062 -0.77591 D32 1.44199 0.00017 -0.02731 -0.03556 -0.06286 1.37912 D33 -2.83134 0.00000 -0.02545 -0.03523 -0.06047 -2.89181 D34 0.00063 -0.00007 0.00138 -0.00124 0.00013 0.00076 D35 -3.13971 -0.00003 0.00054 -0.00043 0.00011 -3.13961 D36 3.13772 -0.00001 0.00020 0.00029 0.00048 3.13820 D37 -0.00263 0.00003 -0.00063 0.00109 0.00046 -0.00217 D38 0.00490 0.00006 -0.00018 0.00026 0.00009 0.00499 D39 3.14106 0.00007 -0.00037 0.00157 0.00121 -3.14092 D40 -3.12924 -0.00008 0.00127 -0.00266 -0.00137 -3.13060 D41 0.00692 -0.00007 0.00109 -0.00135 -0.00025 0.00667 D42 -0.00457 0.00000 -0.00175 0.00033 -0.00142 -0.00600 D43 3.13577 -0.00004 -0.00091 -0.00048 -0.00140 3.13437 D44 -3.14074 -0.00001 -0.00157 -0.00098 -0.00254 3.13991 D45 -0.00039 -0.00005 -0.00073 -0.00179 -0.00252 -0.00291 D46 1.05623 -0.00025 0.00598 0.01070 0.01632 1.07255 D47 -0.89419 -0.00036 0.00523 0.01109 0.01624 -0.87794 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.131492 0.001800 NO RMS Displacement 0.030242 0.001200 NO Predicted change in Energy=-2.693297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782798 -0.932700 1.117865 2 6 0 0.529572 -0.500361 0.563783 3 6 0 0.725565 0.771953 0.003203 4 6 0 -0.368630 1.791617 -0.170858 5 1 0 1.463900 -2.389843 1.055334 6 1 0 -0.836739 -0.680785 2.197574 7 6 0 1.612053 -1.398605 0.629956 8 6 0 1.999082 1.129538 -0.474507 9 1 0 -0.575404 1.958777 -1.250846 10 6 0 3.065804 0.236339 -0.399115 11 6 0 2.869373 -1.035182 0.152803 12 1 0 2.153631 2.114657 -0.914245 13 1 0 4.047051 0.524127 -0.771380 14 1 0 3.698138 -1.739058 0.207761 15 16 0 -2.190322 -0.113946 0.296014 16 8 0 -1.606878 1.461639 0.458381 17 1 0 -0.109649 2.758897 0.312026 18 1 0 -0.910803 -2.029574 1.047840 19 8 0 -2.186232 -0.516823 -1.110084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488704 0.000000 3 C 2.534457 1.404082 0.000000 4 C 3.042079 2.568974 1.505748 0.000000 5 H 2.678587 2.164425 3.413073 4.727190 0.000000 6 H 1.110019 2.137436 3.060475 3.455629 3.085212 7 C 2.488058 1.408186 2.426932 3.839522 1.088783 8 C 3.811474 2.427772 1.406385 2.477219 3.874645 9 H 3.743587 3.249801 2.161877 1.112238 5.328013 10 C 4.298793 2.811116 2.434227 3.777080 3.402697 11 C 3.778916 2.435079 2.807851 4.310477 2.150587 12 H 4.694515 3.414741 2.164241 2.649298 4.964423 13 H 5.386932 3.899345 3.419600 4.633077 4.301252 14 H 4.642984 3.420663 3.896564 5.398854 2.476635 15 S 1.823985 2.760224 3.061528 2.677256 4.371454 16 O 2.616655 2.902579 2.474499 1.427615 4.961848 17 H 3.838020 3.330878 2.177362 1.111701 5.434896 18 H 1.106536 2.155802 3.408448 4.047305 2.401887 19 O 2.665772 3.190250 3.373265 3.084594 4.639041 6 7 8 9 10 6 H 0.000000 7 C 2.994875 0.000000 8 C 4.296414 2.785882 0.000000 9 H 4.350538 4.426556 2.813951 0.000000 10 C 4.776375 2.417731 1.393335 4.117115 0.000000 11 C 4.247582 1.393056 2.415975 4.774988 1.399987 12 H 5.142006 3.875677 1.089823 2.754131 2.150697 13 H 5.841053 3.404388 2.156115 4.863661 1.088232 14 H 5.064031 2.155437 3.403105 5.836496 2.161097 15 S 2.401963 4.027396 4.437461 3.049084 5.313451 16 O 2.864940 4.309518 3.739454 2.057315 4.906181 17 H 3.989407 4.511115 2.778524 1.816505 4.117345 18 H 1.773867 2.633923 4.556859 4.615560 4.800150 19 O 3.576118 4.269924 4.542172 2.956886 5.353187 11 12 13 14 15 11 C 0.000000 12 H 3.401818 0.000000 13 H 2.161593 2.476941 0.000000 14 H 1.088721 4.300642 2.490474 0.000000 15 S 5.144871 5.030043 6.360132 6.109234 0.000000 16 O 5.134619 4.056102 5.861582 6.200844 1.687969 17 H 4.826485 2.653530 4.842119 5.894211 3.547208 18 H 4.009942 5.514997 5.866112 4.693876 2.423230 19 O 5.236671 5.079120 6.328674 6.152755 1.462682 16 17 18 19 16 O 0.000000 17 H 1.986452 0.000000 18 H 3.608399 4.910471 0.000000 19 O 2.590376 4.130973 2.927759 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 0.738113 -1.311771 -0.631614 2 6 0 -0.547545 -0.643574 -0.289803 3 6 0 -0.651617 0.747514 -0.130145 4 6 0 0.518512 1.692224 -0.204954 5 1 0 -1.622412 -2.522006 -0.260019 6 1 0 0.840049 -1.389895 -1.734178 7 6 0 -1.698679 -1.441870 -0.146277 8 6 0 -1.902827 1.319359 0.162067 9 1 0 0.711014 2.151446 0.789596 10 6 0 -3.037609 0.522056 0.296084 11 6 0 -2.933255 -0.865783 0.144502 12 1 0 -1.986337 2.398302 0.290998 13 1 0 -4.000758 0.975587 0.521701 14 1 0 -3.815812 -1.493644 0.254944 15 16 0 2.187354 -0.392521 -0.013876 16 8 0 1.740707 1.105104 -0.651737 17 1 0 0.352842 2.492871 -0.958211 18 1 0 0.773017 -2.346901 -0.242115 19 8 0 2.114316 -0.366898 1.446756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1146532 0.7475306 0.6256459 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 343.5581876862 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004136 -0.001740 -0.000206 Ang= 0.51 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) = -0.779543914786E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.000707028 -0.000141273 0.000183768 2 6 0.000225960 -0.000310384 0.000333017 3 6 0.000256274 0.001012498 -0.001073385 4 6 -0.000009736 -0.000195525 0.000689967 5 1 0.000012711 -0.000001228 0.000063459 6 1 0.000100979 -0.000236422 -0.000146820 7 6 -0.000026183 -0.000277687 0.000166501 8 6 0.000010873 0.000043321 -0.000212773 9 1 0.000004279 0.000042203 0.000304140 10 6 0.000228787 0.000062375 0.000028060 11 6 0.000290148 -0.000016432 0.000081655 12 1 0.000019366 0.000017011 0.000067840 13 1 0.000038190 -0.000003273 -0.000016221 14 1 0.000040714 -0.000038580 -0.000032840 15 16 -0.000134998 0.000050038 0.000800432 16 8 -0.000207397 0.000243794 -0.000650881 17 1 -0.000076691 -0.000219663 -0.000231064 18 1 -0.000056918 -0.000100851 -0.000001868 19 8 -0.000009329 0.000070078 -0.000352988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073385 RMS 0.000310789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934068 RMS 0.000189131 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= -3.78D-05 DEPred=-2.69D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 7.3687D-01 6.4200D-01 Trust test= 1.41D+00 RLast= 2.14D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00274 0.01320 0.01613 0.01738 Eigenvalues --- 0.02016 0.02101 0.02119 0.02121 0.02139 Eigenvalues --- 0.02553 0.04148 0.05342 0.05971 0.06796 Eigenvalues --- 0.07147 0.10127 0.10848 0.12083 0.12291 Eigenvalues --- 0.14763 0.15989 0.16001 0.16003 0.16017 Eigenvalues --- 0.19560 0.21424 0.22000 0.22752 0.23105 Eigenvalues --- 0.24172 0.24671 0.31491 0.32549 0.32777 Eigenvalues --- 0.33194 0.33645 0.34852 0.34918 0.34995 Eigenvalues --- 0.35021 0.35305 0.38157 0.40663 0.41570 Eigenvalues --- 0.42637 0.44294 0.45839 0.46400 0.57988 Eigenvalues --- 0.92175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.33380920D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97892 0.58422 -0.87515 0.31201 Iteration 1 RMS(Cart)= 0.01482753 RMS(Int)= 0.00025280 Iteration 2 RMS(Cart)= 0.00015946 RMS(Int)= 0.00021090 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81324 0.00085 0.00092 -0.00188 -0.00089 2.81235 R2 2.09763 -0.00020 0.00125 -0.00047 0.00078 2.09841 R3 3.44683 0.00014 -0.00205 -0.00176 -0.00370 3.44313 R4 2.09105 0.00011 0.00065 0.00064 0.00129 2.09234 R5 2.65333 0.00093 0.00068 0.00082 0.00135 2.65468 R6 2.66109 0.00034 0.00160 -0.00196 -0.00040 2.66068 R7 2.84545 0.00004 0.00109 0.00026 0.00123 2.84668 R8 2.65768 0.00022 0.00067 -0.00082 -0.00021 2.65747 R9 2.10182 -0.00029 -0.00011 -0.00082 -0.00092 2.10090 R10 2.69780 0.00001 0.00109 0.00009 0.00110 2.69890 R11 2.10081 -0.00031 0.00011 -0.00090 -0.00079 2.10002 R12 2.05750 0.00002 0.00025 -0.00038 -0.00013 2.05737 R13 2.63249 0.00039 0.00065 -0.00084 -0.00013 2.63236 R14 2.63302 0.00030 0.00049 -0.00039 0.00014 2.63316 R15 2.05947 -0.00001 0.00020 -0.00019 0.00001 2.05947 R16 2.64559 0.00026 0.00042 -0.00143 -0.00091 2.64469 R17 2.05646 0.00004 0.00011 -0.00015 -0.00004 2.05642 R18 2.05739 0.00005 0.00017 -0.00014 0.00003 2.05741 R19 3.18980 0.00002 0.00593 0.00009 0.00607 3.19587 R20 2.76407 0.00032 0.00014 -0.00030 -0.00016 2.76390 A1 1.91661 -0.00010 -0.00053 -0.00105 -0.00149 1.91512 A2 1.96298 0.00005 0.00459 0.00393 0.00806 1.97105 A3 1.94583 0.00005 -0.00047 -0.00251 -0.00282 1.94301 A4 1.87434 0.00002 -0.00248 0.00227 -0.00016 1.87418 A5 1.85553 -0.00006 0.00040 -0.00068 -0.00035 1.85518 A6 1.90411 0.00003 -0.00181 -0.00204 -0.00365 1.90047 A7 2.13508 -0.00002 0.00221 0.00086 0.00253 2.13762 A8 2.06567 0.00011 -0.00151 -0.00125 -0.00228 2.06338 A9 2.08228 -0.00009 -0.00072 0.00038 -0.00029 2.08199 A10 2.16319 -0.00042 0.00094 0.00046 0.00066 2.16385 A11 2.08566 -0.00004 0.00019 -0.00089 -0.00056 2.08510 A12 2.03374 0.00046 -0.00136 0.00076 -0.00001 2.03373 A13 1.92742 -0.00007 -0.00093 0.00075 -0.00003 1.92740 A14 2.00734 0.00044 -0.00230 0.00901 0.00574 2.01309 A15 1.94949 -0.00002 0.00009 -0.00343 -0.00305 1.94644 A16 1.87703 -0.00019 0.00193 -0.00609 -0.00384 1.87319 A17 1.91167 -0.00006 0.00121 -0.00051 0.00064 1.91231 A18 1.78413 -0.00011 0.00030 -0.00015 0.00043 1.78456 A19 2.08804 0.00001 0.00013 -0.00013 0.00006 2.08809 A20 2.10749 -0.00003 0.00037 0.00011 0.00036 2.10785 A21 2.08765 0.00001 -0.00050 0.00003 -0.00042 2.08723 A22 2.10818 0.00001 0.00034 0.00027 0.00046 2.10864 A23 2.08898 0.00000 -0.00014 0.00008 0.00002 2.08900 A24 2.08602 -0.00001 -0.00021 -0.00033 -0.00047 2.08554 A25 2.08994 0.00007 -0.00016 0.00003 -0.00011 2.08983 A26 2.09703 -0.00002 -0.00014 -0.00014 -0.00029 2.09675 A27 2.09620 -0.00005 0.00030 0.00011 0.00040 2.09660 A28 2.09279 0.00006 -0.00002 0.00011 0.00012 2.09291 A29 2.09567 -0.00002 -0.00009 -0.00032 -0.00042 2.09525 A30 2.09472 -0.00005 0.00011 0.00020 0.00030 2.09502 A31 1.67994 0.00009 0.00331 0.01019 0.01289 1.69283 A32 1.88321 0.00003 0.00081 0.00084 0.00168 1.88488 A33 1.92688 -0.00023 -0.00654 -0.00591 -0.01233 1.91454 A34 2.06366 0.00013 -0.00631 0.00936 0.00227 2.06594 D1 -1.58112 -0.00016 -0.01313 -0.01070 -0.02382 -1.60494 D2 1.54112 -0.00017 -0.01484 -0.01102 -0.02584 1.51528 D3 0.50503 -0.00017 -0.01364 -0.00601 -0.01979 0.48524 D4 -2.65592 -0.00019 -0.01535 -0.00632 -0.02180 -2.67773 D5 2.65023 -0.00005 -0.01300 -0.00766 -0.02074 2.62948 D6 -0.51073 -0.00007 -0.01471 -0.00798 -0.02276 -0.53348 D7 -0.88515 0.00022 0.01528 0.01300 0.02838 -0.85677 D8 1.10144 0.00001 0.00975 0.01091 0.02066 1.12210 D9 1.22541 0.00014 0.01579 0.01562 0.03139 1.25680 D10 -3.07119 -0.00007 0.01025 0.01353 0.02368 -3.04751 D11 -3.05359 0.00009 0.01400 0.01498 0.02907 -3.02453 D12 -1.06700 -0.00012 0.00846 0.01289 0.02135 -1.04565 D13 -0.06470 0.00010 -0.01275 0.01206 -0.00072 -0.06542 D14 3.11559 0.00000 -0.00545 0.00144 -0.00400 3.11159 D15 3.09643 0.00011 -0.01102 0.01240 0.00134 3.09777 D16 -0.00646 0.00001 -0.00371 0.00178 -0.00195 -0.00841 D17 0.02840 -0.00002 0.00475 -0.00008 0.00465 0.03306 D18 -3.11735 0.00004 0.00314 0.00151 0.00464 -3.11270 D19 -3.13195 -0.00003 0.00311 -0.00038 0.00274 -3.12921 D20 0.00549 0.00003 0.00150 0.00120 0.00273 0.00822 D21 -1.97114 -0.00008 0.03743 -0.02776 0.00983 -1.96131 D22 0.15688 -0.00007 0.03756 -0.02865 0.00892 0.16580 D23 2.18004 0.00006 0.03647 -0.02526 0.01114 2.19118 D24 1.13281 0.00001 0.03034 -0.01745 0.01302 1.14582 D25 -3.02236 0.00001 0.03047 -0.01835 0.01210 -3.01026 D26 -0.99919 0.00014 0.02938 -0.01496 0.01432 -0.98487 D27 0.00128 -0.00005 0.00292 -0.00296 -0.00004 0.00124 D28 3.13687 0.00004 0.00206 0.00010 0.00214 3.13901 D29 -3.10443 -0.00012 0.00964 -0.01280 -0.00310 -3.10753 D30 0.03116 -0.00002 0.00877 -0.00975 -0.00092 0.03024 D31 -0.77591 0.00009 -0.03067 0.04137 0.01094 -0.76497 D32 1.37912 0.00015 -0.03197 0.04386 0.01189 1.39101 D33 -2.89181 -0.00004 -0.02975 0.04085 0.01130 -2.88051 D34 0.00076 -0.00004 0.00157 -0.00304 -0.00149 -0.00073 D35 -3.13961 -0.00002 0.00054 -0.00169 -0.00116 -3.14077 D36 3.13820 0.00002 -0.00004 -0.00146 -0.00150 3.13670 D37 -0.00217 0.00004 -0.00106 -0.00011 -0.00117 -0.00334 D38 0.00499 0.00004 0.00014 0.00113 0.00129 0.00629 D39 -3.14092 0.00004 -0.00008 0.00250 0.00242 -3.13850 D40 -3.13060 -0.00005 0.00101 -0.00192 -0.00088 -3.13149 D41 0.00667 -0.00006 0.00078 -0.00055 0.00024 0.00692 D42 -0.00600 0.00001 -0.00239 0.00187 -0.00053 -0.00653 D43 3.13437 -0.00002 -0.00137 0.00052 -0.00086 3.13351 D44 3.13991 0.00001 -0.00216 0.00049 -0.00166 3.13825 D45 -0.00291 -0.00002 -0.00114 -0.00085 -0.00199 -0.00490 D46 1.07255 -0.00019 0.00634 -0.03376 -0.02782 1.04473 D47 -0.87794 -0.00020 0.00567 -0.03764 -0.03198 -0.90992 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.075993 0.001800 NO RMS Displacement 0.014812 0.001200 NO Predicted change in Energy=-3.418174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780801 -0.937394 1.112054 2 6 0 0.530283 -0.501656 0.558855 3 6 0 0.726590 0.770933 -0.002772 4 6 0 -0.367837 1.790657 -0.180611 5 1 0 1.465270 -2.389883 1.053036 6 1 0 -0.824897 -0.706998 2.197425 7 6 0 1.613788 -1.397992 0.629485 8 6 0 2.001965 1.129794 -0.474205 9 1 0 -0.578947 1.949066 -1.260576 10 6 0 3.070136 0.238813 -0.392001 11 6 0 2.872969 -1.032397 0.159153 12 1 0 2.157783 2.115230 -0.912791 13 1 0 4.053107 0.529139 -0.757623 14 1 0 3.702405 -1.735119 0.218862 15 16 0 -2.196472 -0.106546 0.321266 16 8 0 -1.607806 1.473387 0.453081 17 1 0 -0.102439 2.760356 0.292879 18 1 0 -0.911939 -2.033083 1.021494 19 8 0 -2.226446 -0.505638 -1.085508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.536425 1.404794 0.000000 4 C 3.046930 2.570628 1.506397 0.000000 5 H 2.675452 2.164212 3.413376 4.728538 0.000000 6 H 1.110431 2.136256 3.071198 3.478827 3.063754 7 C 2.485776 1.407974 2.427160 3.840648 1.088715 8 C 3.812252 2.427898 1.406275 2.477680 3.874097 9 H 3.741894 3.247577 2.162058 1.111749 5.325232 10 C 4.298297 2.811276 2.434514 3.777904 3.402024 11 C 3.777179 2.435082 2.808053 4.311368 2.150212 12 H 4.696146 3.415054 2.164158 2.649564 4.963879 13 H 5.386379 3.899480 3.419646 4.633478 4.300707 14 H 4.640398 3.420436 3.896780 5.399772 2.475750 15 S 1.822026 2.765458 3.069082 2.682380 4.376925 16 O 2.632499 2.912629 2.480050 1.428198 4.972786 17 H 3.847672 3.333438 2.175432 1.111281 5.436958 18 H 1.107218 2.153905 3.405350 4.045008 2.404043 19 O 2.665630 3.209907 3.394463 3.089698 4.663959 6 7 8 9 10 6 H 0.000000 7 C 2.980452 0.000000 8 C 4.301459 2.785411 0.000000 9 H 4.367257 4.425292 2.819697 0.000000 10 C 4.771893 2.417336 1.393411 4.122522 0.000000 11 C 4.234931 1.392985 2.415546 4.777078 1.399507 12 H 5.151193 3.875213 1.089826 2.763739 2.150477 13 H 5.835689 3.404142 2.155991 4.870839 1.088210 14 H 5.046603 2.155130 3.402876 5.838829 2.160862 15 S 2.400362 4.034962 4.448391 3.056821 5.325897 16 O 2.899959 4.319098 3.742774 2.054615 4.911362 17 H 4.021416 4.511164 2.770499 1.816171 4.110045 18 H 1.774512 2.633687 4.553212 4.601764 4.797541 19 O 3.575267 4.299407 4.574690 2.961498 5.393416 11 12 13 14 15 11 C 0.000000 12 H 3.401193 0.000000 13 H 2.161389 2.476291 0.000000 14 H 1.088737 4.300196 2.490658 0.000000 15 S 5.155843 5.041698 6.373801 6.120416 0.000000 16 O 5.142246 4.056751 5.865437 6.208680 1.691181 17 H 4.822438 2.641672 4.832230 5.889959 3.550340 18 H 4.008806 5.511184 5.863610 4.693098 2.419068 19 O 5.275480 5.110797 6.372681 6.193891 1.462595 16 17 18 19 16 O 0.000000 17 H 1.986979 0.000000 18 H 3.619759 4.915611 0.000000 19 O 2.581959 4.132563 2.915558 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 0.733053 -1.317432 -0.613776 2 6 0 -0.551652 -0.645581 -0.277639 3 6 0 -0.656676 0.746611 -0.122017 4 6 0 0.513383 1.692583 -0.195044 5 1 0 -1.626444 -2.523773 -0.245597 6 1 0 0.824937 -1.420808 -1.715559 7 6 0 -1.703454 -1.443165 -0.137639 8 6 0 -1.910004 1.318563 0.160208 9 1 0 0.708103 2.146648 0.800895 10 6 0 -3.045779 0.521576 0.288353 11 6 0 -2.940062 -0.866277 0.142376 12 1 0 -1.995220 2.397971 0.284047 13 1 0 -4.010680 0.976162 0.504038 14 1 0 -3.823004 -1.494285 0.248990 15 16 0 2.191184 -0.393797 -0.030225 16 8 0 1.739201 1.114988 -0.646156 17 1 0 0.341950 2.496099 -0.943322 18 1 0 0.770475 -2.344242 -0.201229 19 8 0 2.150561 -0.361774 1.431455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217793 0.7440027 0.6215907 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 343.3197590716 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000566 -0.001282 -0.000417 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) = -0.779557914749E-01 A.U. after 16 cycles NFock= 15 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 -0.000785772 -0.000005402 0.000518621 2 6 0.000370896 0.000549498 -0.000173142 3 6 -0.000518402 0.000533541 -0.000520031 4 6 -0.000339719 -0.000748381 0.000590501 5 1 0.000018495 -0.000042812 0.000144371 6 1 0.000081272 -0.000263194 -0.000231772 7 6 -0.000032054 -0.000364080 0.000182653 8 6 -0.000130193 0.000190537 -0.000140831 9 1 0.000154713 0.000075835 -0.000024902 10 6 0.000271141 0.000300289 -0.000048931 11 6 0.000433117 -0.000300711 0.000050311 12 1 -0.000013732 0.000024884 -0.000000586 13 1 0.000060077 -0.000022910 -0.000074135 14 1 0.000078973 -0.000038457 -0.000029184 15 16 -0.000004411 0.002245407 -0.000147485 16 8 0.000651865 -0.001498258 0.000357204 17 1 -0.000236610 0.000022885 -0.000122756 18 1 -0.000072684 -0.000082169 0.000079595 19 8 0.000013026 -0.000576501 -0.000409502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245407 RMS 0.000469109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444271 RMS 0.000272162 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= -1.40D-06 DEPred=-3.42D-05 R= 4.10D-02 Trust test= 4.10D-02 RLast= 1.04D-01 DXMaxT set to 3.21D-01 ITU= -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00598 0.01488 0.01615 0.01751 Eigenvalues --- 0.02018 0.02107 0.02119 0.02121 0.02136 Eigenvalues --- 0.02534 0.04379 0.05726 0.06394 0.06839 Eigenvalues --- 0.07168 0.10185 0.10915 0.12103 0.12327 Eigenvalues --- 0.15036 0.15990 0.16001 0.16003 0.16019 Eigenvalues --- 0.19634 0.21515 0.22001 0.22758 0.23025 Eigenvalues --- 0.24174 0.24674 0.32169 0.32595 0.32821 Eigenvalues --- 0.33193 0.33624 0.34861 0.34921 0.34998 Eigenvalues --- 0.35024 0.36023 0.38112 0.40314 0.41643 Eigenvalues --- 0.43868 0.45209 0.45845 0.46434 0.57345 Eigenvalues --- 0.92218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.45375545D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46579 1.13347 -0.56732 -0.38746 0.35552 Iteration 1 RMS(Cart)= 0.01423296 RMS(Int)= 0.00016587 Iteration 2 RMS(Cart)= 0.00018995 RMS(Int)= 0.00005570 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81235 0.00094 0.00284 0.00020 0.00298 2.81533 R2 2.09841 -0.00028 0.00006 -0.00065 -0.00060 2.09781 R3 3.44313 0.00020 0.00091 -0.00015 0.00068 3.44381 R4 2.09234 0.00008 0.00023 0.00004 0.00027 2.09261 R5 2.65468 0.00003 -0.00036 0.00040 0.00007 2.65474 R6 2.66068 0.00059 0.00012 0.00072 0.00085 2.66153 R7 2.84668 -0.00071 -0.00146 0.00012 -0.00126 2.84541 R8 2.65747 0.00017 0.00031 -0.00014 0.00018 2.65766 R9 2.10090 0.00001 -0.00051 0.00093 0.00042 2.10132 R10 2.69890 -0.00072 -0.00232 -0.00004 -0.00231 2.69660 R11 2.10002 -0.00009 0.00010 -0.00033 -0.00023 2.09979 R12 2.05737 0.00009 -0.00003 0.00019 0.00017 2.05754 R13 2.63236 0.00058 0.00013 0.00072 0.00084 2.63320 R14 2.63316 0.00036 -0.00024 0.00074 0.00049 2.63366 R15 2.05947 0.00002 0.00004 -0.00006 -0.00002 2.05945 R16 2.64469 0.00051 0.00096 -0.00001 0.00095 2.64563 R17 2.05642 0.00007 0.00001 0.00010 0.00010 2.05652 R18 2.05741 0.00008 -0.00004 0.00015 0.00011 2.05752 R19 3.19587 -0.00144 -0.00110 -0.00077 -0.00186 3.19401 R20 2.76390 0.00055 0.00035 0.00057 0.00092 2.76483 A1 1.91512 -0.00008 -0.00081 -0.00092 -0.00173 1.91339 A2 1.97105 -0.00008 0.00005 0.00273 0.00268 1.97373 A3 1.94301 0.00014 0.00070 -0.00145 -0.00072 1.94229 A4 1.87418 0.00011 0.00016 0.00052 0.00073 1.87492 A5 1.85518 -0.00011 -0.00056 -0.00062 -0.00119 1.85399 A6 1.90047 0.00000 0.00042 -0.00038 0.00004 1.90050 A7 2.13762 -0.00029 -0.00049 0.00124 0.00077 2.13839 A8 2.06338 0.00028 0.00088 -0.00129 -0.00044 2.06294 A9 2.08199 0.00001 -0.00039 0.00003 -0.00036 2.08163 A10 2.16385 -0.00026 -0.00187 -0.00066 -0.00229 2.16156 A11 2.08510 0.00014 0.00100 -0.00025 0.00074 2.08583 A12 2.03373 0.00012 0.00072 0.00093 0.00160 2.03533 A13 1.92740 -0.00006 -0.00179 0.00075 -0.00104 1.92636 A14 2.01309 0.00035 -0.00450 -0.00091 -0.00516 2.00792 A15 1.94644 0.00003 0.00328 0.00006 0.00323 1.94968 A16 1.87319 -0.00008 0.00343 0.00216 0.00550 1.87869 A17 1.91231 -0.00009 -0.00043 -0.00123 -0.00165 1.91066 A18 1.78456 -0.00016 0.00026 -0.00094 -0.00073 1.78383 A19 2.08809 0.00004 -0.00009 0.00006 -0.00003 2.08806 A20 2.10785 -0.00007 -0.00013 0.00011 -0.00001 2.10784 A21 2.08723 0.00003 0.00022 -0.00017 0.00004 2.08727 A22 2.10864 0.00003 -0.00065 0.00037 -0.00027 2.10837 A23 2.08900 -0.00003 0.00039 -0.00045 -0.00007 2.08893 A24 2.08554 0.00001 0.00026 0.00008 0.00034 2.08588 A25 2.08983 0.00000 -0.00004 0.00004 0.00000 2.08983 A26 2.09675 0.00003 0.00000 0.00028 0.00027 2.09702 A27 2.09660 -0.00002 0.00004 -0.00032 -0.00028 2.09633 A28 2.09291 -0.00010 0.00020 -0.00028 -0.00008 2.09283 A29 2.09525 0.00008 -0.00008 0.00037 0.00029 2.09553 A30 2.09502 0.00001 -0.00012 -0.00009 -0.00021 2.09482 A31 1.69283 -0.00025 -0.00622 0.00126 -0.00488 1.68794 A32 1.88488 -0.00020 -0.00044 -0.00032 -0.00083 1.88405 A33 1.91454 0.00042 0.00127 -0.00013 0.00112 1.91566 A34 2.06594 0.00040 -0.00664 -0.00135 -0.00781 2.05812 D1 -1.60494 -0.00006 -0.00646 -0.01402 -0.02044 -1.62538 D2 1.51528 -0.00013 -0.00659 -0.01531 -0.02188 1.49340 D3 0.48524 -0.00002 -0.00678 -0.01222 -0.01895 0.46629 D4 -2.67773 -0.00009 -0.00692 -0.01351 -0.02039 -2.69812 D5 2.62948 0.00004 -0.00568 -0.01180 -0.01747 2.61202 D6 -0.53348 -0.00003 -0.00581 -0.01309 -0.01890 -0.55239 D7 -0.85677 -0.00001 -0.00204 0.00965 0.00762 -0.84916 D8 1.12210 0.00028 -0.00329 0.00993 0.00663 1.12873 D9 1.25680 -0.00008 -0.00293 0.01054 0.00763 1.26443 D10 -3.04751 0.00021 -0.00418 0.01082 0.00664 -3.04087 D11 -3.02453 -0.00015 -0.00329 0.00989 0.00663 -3.01789 D12 -1.04565 0.00015 -0.00454 0.01017 0.00565 -1.04001 D13 -0.06542 0.00006 0.00036 0.00242 0.00283 -0.06259 D14 3.11159 -0.00005 -0.00070 0.00163 0.00092 3.11251 D15 3.09777 0.00013 0.00049 0.00373 0.00429 3.10205 D16 -0.00841 0.00002 -0.00057 0.00294 0.00237 -0.00604 D17 0.03306 -0.00001 -0.00001 -0.00155 -0.00154 0.03151 D18 -3.11270 0.00005 0.00044 -0.00129 -0.00083 -3.11353 D19 -3.12921 -0.00008 -0.00013 -0.00278 -0.00292 -3.13213 D20 0.00822 -0.00003 0.00032 -0.00252 -0.00220 0.00601 D21 -1.96131 -0.00027 0.01819 0.00726 0.02536 -1.93595 D22 0.16580 -0.00017 0.01802 0.01005 0.02806 0.19386 D23 2.19118 -0.00012 0.01773 0.00826 0.02597 2.21715 D24 1.14582 -0.00016 0.01925 0.00800 0.02721 1.17303 D25 -3.01026 -0.00006 0.01908 0.01080 0.02990 -2.98035 D26 -0.98487 -0.00002 0.01879 0.00901 0.02782 -0.95706 D27 0.00124 0.00000 0.00040 -0.00123 -0.00083 0.00042 D28 3.13901 0.00002 0.00223 -0.00262 -0.00039 3.13862 D29 -3.10753 -0.00009 -0.00061 -0.00193 -0.00253 -3.11005 D30 0.03024 -0.00008 0.00122 -0.00332 -0.00209 0.02815 D31 -0.76497 -0.00030 -0.02967 -0.01096 -0.04080 -0.80577 D32 1.39101 -0.00020 -0.03247 -0.00893 -0.04146 1.34955 D33 -2.88051 -0.00042 -0.03150 -0.00990 -0.04150 -2.92201 D34 -0.00073 0.00001 0.00011 0.00033 0.00044 -0.00029 D35 -3.14077 0.00001 0.00027 0.00075 0.00102 -3.13975 D36 3.13670 0.00007 0.00056 0.00059 0.00116 3.13786 D37 -0.00334 0.00006 0.00072 0.00101 0.00173 -0.00160 D38 0.00629 -0.00002 0.00003 -0.00097 -0.00094 0.00534 D39 -3.13850 -0.00003 0.00020 -0.00119 -0.00099 -3.13948 D40 -3.13149 -0.00003 -0.00180 0.00042 -0.00138 -3.13286 D41 0.00692 -0.00004 -0.00163 0.00020 -0.00142 0.00549 D42 -0.00653 0.00001 -0.00029 0.00142 0.00113 -0.00539 D43 3.13351 0.00001 -0.00045 0.00100 0.00056 3.13407 D44 3.13825 0.00002 -0.00046 0.00164 0.00118 3.13943 D45 -0.00490 0.00002 -0.00062 0.00122 0.00060 -0.00429 D46 1.04473 0.00023 0.02114 0.00133 0.02241 1.06714 D47 -0.90992 0.00045 0.02402 0.00117 0.02514 -0.88479 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.054124 0.001800 NO RMS Displacement 0.014251 0.001200 NO Predicted change in Energy=-2.480843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782861 -0.941912 1.104824 2 6 0 0.530605 -0.503210 0.555384 3 6 0 0.727130 0.769177 -0.006717 4 6 0 -0.369249 1.785724 -0.185049 5 1 0 1.468610 -2.388005 1.058856 6 1 0 -0.821335 -0.729388 2.193726 7 6 0 1.616261 -1.397115 0.632443 8 6 0 2.003221 1.130080 -0.474927 9 1 0 -0.597571 1.923471 -1.264574 10 6 0 3.072987 0.241039 -0.388146 11 6 0 2.876690 -1.029771 0.165508 12 1 0 2.158287 2.115382 -0.914050 13 1 0 4.056474 0.532070 -0.751979 14 1 0 3.707543 -1.730558 0.229164 15 16 0 -2.199421 -0.094159 0.332962 16 8 0 -1.593459 1.476821 0.479898 17 1 0 -0.098542 2.765283 0.264238 18 1 0 -0.918104 -2.035787 0.998089 19 8 0 -2.240555 -0.478471 -1.078146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489811 0.000000 3 C 2.538389 1.404830 0.000000 4 C 3.045462 2.568501 1.505728 0.000000 5 H 2.676270 2.164668 3.413654 4.727054 0.000000 6 H 1.110115 2.136133 3.079836 3.491237 3.046767 7 C 2.487195 1.408422 2.427323 3.839402 1.088803 8 C 3.814579 2.428533 1.406371 2.478410 3.874947 9 H 3.722740 3.236327 2.160887 1.111971 5.315662 10 C 4.300685 2.812092 2.434638 3.778398 3.402898 11 C 3.779199 2.435854 2.808288 4.311151 2.150712 12 H 4.698217 3.415495 2.164193 2.651143 4.964726 13 H 5.388831 3.900353 3.419966 4.634662 4.301511 14 H 4.642463 3.421364 3.897072 5.399634 2.476579 15 S 1.822388 2.769447 3.070086 2.674289 4.386696 16 O 2.626379 2.904801 2.474406 1.426977 4.964709 17 H 3.862404 3.341204 2.177060 1.111160 5.444609 18 H 1.107361 2.154887 3.403565 4.037945 2.413329 19 O 2.665522 3.216887 3.392895 3.070176 4.687324 6 7 8 9 10 6 H 0.000000 7 C 2.970747 0.000000 8 C 4.307835 2.786166 0.000000 9 H 4.364353 4.418825 2.831454 0.000000 10 C 4.772163 2.418099 1.393673 4.131792 0.000000 11 C 4.228391 1.393432 2.416207 4.778835 1.400008 12 H 5.160343 3.875960 1.089814 2.784681 2.150909 13 H 5.836221 3.404852 2.156438 4.884556 1.088265 14 H 5.037120 2.155754 3.403484 5.840992 2.161233 15 S 2.401059 4.043119 4.451251 3.031315 5.332039 16 O 2.898403 4.311041 3.737382 2.057783 4.904730 17 H 4.056856 4.516822 2.763632 1.815197 4.105607 18 H 1.773582 2.639054 4.552651 4.571446 4.799416 19 O 3.575233 4.317991 4.578312 2.916072 5.406249 11 12 13 14 15 11 C 0.000000 12 H 3.401989 0.000000 13 H 2.161716 2.477147 0.000000 14 H 1.088794 4.300975 2.490759 0.000000 15 S 5.164331 5.042492 6.380085 6.130317 0.000000 16 O 5.134596 4.052955 5.859336 6.200868 1.690195 17 H 4.823296 2.627548 4.825360 5.890679 3.548918 18 H 4.013194 5.509325 5.865412 4.699044 2.419522 19 O 5.294979 5.109286 6.385934 6.217447 1.463083 16 17 18 19 16 O 0.000000 17 H 1.985301 0.000000 18 H 3.614283 4.925495 0.000000 19 O 2.582518 4.112438 2.912879 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 0.732771 -1.325768 -0.594265 2 6 0 -0.553358 -0.648714 -0.267145 3 6 0 -0.656539 0.744154 -0.116082 4 6 0 0.516886 1.684883 -0.189033 5 1 0 -1.633815 -2.524262 -0.240278 6 1 0 0.819232 -1.450821 -1.693920 7 6 0 -1.708481 -1.443316 -0.133168 8 6 0 -1.909806 1.320228 0.158397 9 1 0 0.726168 2.121067 0.812178 10 6 0 -3.048422 0.526201 0.282484 11 6 0 -2.945567 -0.862632 0.139004 12 1 0 -1.992684 2.400185 0.278899 13 1 0 -4.013307 0.983332 0.493074 14 1 0 -3.830871 -1.488015 0.241987 15 16 0 2.194357 -0.392149 -0.034605 16 8 0 1.728332 1.103451 -0.669238 17 1 0 0.342889 2.503036 -0.920489 18 1 0 0.771599 -2.344936 -0.162946 19 8 0 2.163689 -0.340378 1.427241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1304237 0.7424691 0.6208068 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 343.3418379984 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002849 -0.000615 0.000084 Ang= 0.33 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) = -0.779875900494E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.000027927 -0.000227436 0.000126393 2 6 0.000050654 0.000104641 0.000087728 3 6 0.000066252 0.000271376 -0.000244884 4 6 0.000174594 -0.000067644 0.000134709 5 1 0.000022461 0.000030386 0.000061512 6 1 -0.000001545 -0.000135941 -0.000134772 7 6 -0.000018718 -0.000024123 0.000042074 8 6 -0.000025587 -0.000126843 -0.000041642 9 1 -0.000008679 0.000091161 0.000009392 10 6 -0.000019784 0.000012070 0.000071639 11 6 0.000010376 0.000024050 -0.000034874 12 1 -0.000001940 -0.000011038 0.000007434 13 1 -0.000004065 -0.000015857 -0.000028853 14 1 0.000002849 0.000010280 0.000005288 15 16 0.000027567 0.001090054 0.000259174 16 8 -0.000200712 -0.000737687 0.000051241 17 1 -0.000046821 0.000032018 -0.000063570 18 1 0.000013041 0.000003171 -0.000034281 19 8 -0.000012015 -0.000322638 -0.000273707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090054 RMS 0.000204871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579499 RMS 0.000093457 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= -3.18D-05 DEPred=-2.48D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.3985D-01 3.5046D-01 Trust test= 1.28D+00 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00434 0.01230 0.01613 0.01755 Eigenvalues --- 0.01999 0.02097 0.02119 0.02120 0.02129 Eigenvalues --- 0.02502 0.04361 0.05758 0.06264 0.06652 Eigenvalues --- 0.07074 0.10145 0.10986 0.12000 0.12290 Eigenvalues --- 0.14631 0.15996 0.16002 0.16003 0.16020 Eigenvalues --- 0.19485 0.21269 0.22002 0.22480 0.22770 Eigenvalues --- 0.23972 0.24669 0.31882 0.32197 0.32628 Eigenvalues --- 0.33013 0.33200 0.34119 0.34864 0.34934 Eigenvalues --- 0.34999 0.35046 0.37316 0.40496 0.41704 Eigenvalues --- 0.43792 0.45787 0.45846 0.46451 0.57072 Eigenvalues --- 0.91522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.65449741D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56371 -0.24789 -0.34385 -0.08876 0.11680 Iteration 1 RMS(Cart)= 0.01226724 RMS(Int)= 0.00010655 Iteration 2 RMS(Cart)= 0.00010245 RMS(Int)= 0.00006704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81533 0.00013 0.00158 -0.00002 0.00150 2.81683 R2 2.09781 -0.00016 -0.00043 -0.00019 -0.00062 2.09720 R3 3.44381 0.00015 -0.00011 0.00012 -0.00008 3.44374 R4 2.09261 0.00000 0.00043 0.00014 0.00057 2.09317 R5 2.65474 0.00012 0.00048 -0.00005 0.00048 2.65523 R6 2.66153 0.00000 0.00010 -0.00020 -0.00010 2.66143 R7 2.84541 -0.00009 -0.00080 -0.00035 -0.00107 2.84435 R8 2.65766 -0.00006 -0.00004 -0.00039 -0.00041 2.65725 R9 2.10132 0.00000 -0.00016 0.00017 0.00001 2.10133 R10 2.69660 0.00013 -0.00131 0.00036 -0.00089 2.69571 R11 2.09979 -0.00001 -0.00040 0.00021 -0.00019 2.09960 R12 2.05754 -0.00001 0.00001 -0.00006 -0.00004 2.05750 R13 2.63320 0.00001 0.00043 -0.00027 0.00014 2.63334 R14 2.63366 -0.00002 0.00029 -0.00030 -0.00003 2.63363 R15 2.05945 -0.00001 -0.00004 -0.00003 -0.00007 2.05938 R16 2.64563 -0.00004 0.00031 -0.00044 -0.00016 2.64547 R17 2.05652 0.00000 0.00004 -0.00004 0.00000 2.05652 R18 2.05752 0.00000 0.00005 -0.00007 -0.00002 2.05750 R19 3.19401 -0.00058 -0.00104 -0.00100 -0.00205 3.19195 R20 2.76483 0.00035 0.00039 0.00040 0.00079 2.76562 A1 1.91339 -0.00002 -0.00113 0.00042 -0.00075 1.91264 A2 1.97373 -0.00005 0.00255 0.00156 0.00414 1.97787 A3 1.94229 0.00005 -0.00092 -0.00103 -0.00194 1.94035 A4 1.87492 0.00001 0.00104 -0.00031 0.00074 1.87565 A5 1.85399 -0.00003 -0.00099 -0.00011 -0.00109 1.85290 A6 1.90050 0.00004 -0.00070 -0.00060 -0.00133 1.89918 A7 2.13839 0.00005 0.00041 0.00162 0.00214 2.14052 A8 2.06294 -0.00005 -0.00028 -0.00139 -0.00178 2.06117 A9 2.08163 0.00000 -0.00015 -0.00020 -0.00034 2.08129 A10 2.16156 -0.00012 -0.00151 -0.00009 -0.00133 2.16023 A11 2.08583 -0.00003 0.00026 -0.00007 0.00013 2.08596 A12 2.03533 0.00016 0.00136 0.00015 0.00132 2.03665 A13 1.92636 0.00006 -0.00042 0.00079 0.00032 1.92668 A14 2.00792 0.00001 -0.00019 -0.00133 -0.00114 2.00678 A15 1.94968 0.00004 0.00082 0.00035 0.00104 1.95072 A16 1.87869 -0.00007 0.00103 0.00035 0.00124 1.87992 A17 1.91066 -0.00008 -0.00113 -0.00050 -0.00160 1.90906 A18 1.78383 0.00003 -0.00014 0.00029 0.00006 1.78389 A19 2.08806 0.00001 -0.00001 0.00003 0.00000 2.08806 A20 2.10784 -0.00002 -0.00001 0.00018 0.00019 2.10803 A21 2.08727 0.00000 0.00003 -0.00020 -0.00019 2.08709 A22 2.10837 0.00002 -0.00013 0.00020 0.00011 2.10848 A23 2.08893 -0.00001 0.00005 -0.00006 -0.00004 2.08890 A24 2.08588 -0.00001 0.00009 -0.00014 -0.00007 2.08581 A25 2.08983 0.00002 0.00002 -0.00007 -0.00004 2.08979 A26 2.09702 -0.00001 0.00007 -0.00003 0.00004 2.09706 A27 2.09633 -0.00002 -0.00009 0.00010 0.00001 2.09633 A28 2.09283 0.00000 0.00002 -0.00004 -0.00003 2.09280 A29 2.09553 0.00000 0.00004 -0.00002 0.00002 2.09556 A30 2.09482 -0.00001 -0.00006 0.00006 0.00001 2.09482 A31 1.68794 -0.00001 0.00026 0.00144 0.00179 1.68974 A32 1.88405 -0.00017 -0.00023 -0.00120 -0.00142 1.88264 A33 1.91566 0.00016 -0.00128 0.00101 -0.00031 1.91536 A34 2.05812 0.00017 -0.00136 0.00022 -0.00092 2.05720 D1 -1.62538 -0.00003 -0.01466 -0.01125 -0.02589 -1.65127 D2 1.49340 -0.00005 -0.01540 -0.00958 -0.02498 1.46842 D3 0.46629 -0.00007 -0.01246 -0.01034 -0.02276 0.44353 D4 -2.69812 -0.00009 -0.01320 -0.00867 -0.02184 -2.71996 D5 2.61202 -0.00001 -0.01218 -0.01076 -0.02292 2.58910 D6 -0.55239 -0.00003 -0.01293 -0.00909 -0.02201 -0.57439 D7 -0.84916 0.00006 0.00828 0.00865 0.01695 -0.83221 D8 1.12873 0.00017 0.00693 0.01001 0.01696 1.14568 D9 1.26443 0.00001 0.00915 0.00993 0.01911 1.28353 D10 -3.04087 0.00012 0.00780 0.01129 0.01912 -3.02176 D11 -3.01789 0.00000 0.00820 0.00934 0.01754 -3.00035 D12 -1.04001 0.00011 0.00685 0.01069 0.01755 -1.02245 D13 -0.06259 0.00003 0.00603 0.00327 0.00930 -0.05328 D14 3.11251 0.00001 0.00103 0.00372 0.00473 3.11725 D15 3.10205 0.00004 0.00678 0.00160 0.00840 3.11045 D16 -0.00604 0.00003 0.00178 0.00205 0.00383 -0.00221 D17 0.03151 -0.00003 -0.00082 -0.00320 -0.00400 0.02751 D18 -3.11353 0.00000 -0.00003 -0.00305 -0.00306 -3.11660 D19 -3.13213 -0.00005 -0.00152 -0.00156 -0.00309 -3.13521 D20 0.00601 -0.00002 -0.00073 -0.00141 -0.00215 0.00387 D21 -1.93595 -0.00006 0.00442 0.00506 0.00941 -1.92654 D22 0.19386 -0.00010 0.00531 0.00517 0.01046 0.20431 D23 2.21715 -0.00003 0.00559 0.00491 0.01051 2.22766 D24 1.17303 -0.00005 0.00927 0.00462 0.01384 1.18687 D25 -2.98035 -0.00009 0.01016 0.00474 0.01489 -2.96546 D26 -0.95706 -0.00002 0.01045 0.00447 0.01495 -0.94211 D27 0.00042 -0.00001 -0.00142 -0.00142 -0.00283 -0.00241 D28 3.13862 -0.00001 0.00007 -0.00105 -0.00098 3.13764 D29 -3.11005 -0.00003 -0.00601 -0.00100 -0.00703 -3.11708 D30 0.02815 -0.00002 -0.00453 -0.00064 -0.00518 0.02297 D31 -0.80577 -0.00003 -0.00848 -0.00591 -0.01450 -0.82027 D32 1.34955 0.00000 -0.00837 -0.00553 -0.01392 1.33563 D33 -2.92201 -0.00010 -0.00929 -0.00582 -0.01521 -2.93722 D34 -0.00029 0.00000 -0.00071 0.00010 -0.00061 -0.00089 D35 -3.13975 0.00000 0.00001 -0.00029 -0.00028 -3.14003 D36 3.13786 0.00003 0.00007 0.00025 0.00033 3.13818 D37 -0.00160 0.00002 0.00079 -0.00014 0.00065 -0.00095 D38 0.00534 0.00000 -0.00003 0.00010 0.00007 0.00541 D39 -3.13948 -0.00001 0.00034 -0.00005 0.00029 -3.13920 D40 -3.13286 -0.00001 -0.00151 -0.00026 -0.00178 -3.13464 D41 0.00549 -0.00002 -0.00115 -0.00041 -0.00156 0.00394 D42 -0.00539 0.00001 0.00109 0.00056 0.00166 -0.00374 D43 3.13407 0.00001 0.00037 0.00095 0.00133 3.13540 D44 3.13943 0.00001 0.00073 0.00071 0.00144 3.14087 D45 -0.00429 0.00002 0.00001 0.00110 0.00111 -0.00318 D46 1.06714 0.00002 0.00126 -0.00044 0.00091 1.06805 D47 -0.88479 0.00017 0.00177 -0.00002 0.00176 -0.88302 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.053389 0.001800 NO RMS Displacement 0.012265 0.001200 NO Predicted change in Energy=-8.463424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783711 -0.946829 1.096809 2 6 0 0.531259 -0.503404 0.552633 3 6 0 0.727927 0.768068 -0.012119 4 6 0 -0.368552 1.784047 -0.188302 5 1 0 1.471987 -2.383450 1.068352 6 1 0 -0.817490 -0.756203 2.189582 7 6 0 1.618646 -1.394424 0.637351 8 6 0 2.004248 1.128772 -0.479201 9 1 0 -0.607202 1.913474 -1.266627 10 6 0 3.075353 0.242027 -0.385919 11 6 0 2.880007 -1.026420 0.173247 12 1 0 2.159015 2.112845 -0.921088 13 1 0 4.059188 0.533101 -0.748779 14 1 0 3.712182 -1.725025 0.243157 15 16 0 -2.202884 -0.083958 0.346910 16 8 0 -1.585231 1.481445 0.492172 17 1 0 -0.093099 2.767588 0.248994 18 1 0 -0.921651 -2.038507 0.969837 19 8 0 -2.263277 -0.462475 -1.065505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490604 0.000000 3 C 2.540796 1.405085 0.000000 4 C 3.046564 2.567310 1.505165 0.000000 5 H 2.674484 2.164603 3.413665 4.725970 0.000000 6 H 1.109788 2.136032 3.091796 3.508382 3.024367 7 C 2.486516 1.408369 2.427254 3.838403 1.088781 8 C 3.816365 2.428657 1.406154 2.478747 3.874780 9 H 3.714609 3.232198 2.160629 1.111975 5.314011 10 C 4.301656 2.812288 2.434513 3.778540 3.402766 11 C 3.779171 2.436000 2.808201 4.310751 2.150643 12 H 4.700335 3.415583 2.163946 2.652109 4.964529 13 H 5.389810 3.900551 3.419821 4.635071 4.301377 14 H 4.641914 3.421462 3.896980 5.399271 2.476478 15 S 1.822347 2.773770 3.073192 2.672203 4.394635 16 O 2.627648 2.902209 2.472634 1.426507 4.961449 17 H 3.872031 3.343861 2.177233 1.111060 5.445552 18 H 1.107660 2.154425 3.400325 4.032260 2.420371 19 O 2.664455 3.229471 3.401641 3.066974 4.711230 6 7 8 9 10 6 H 0.000000 7 C 2.958294 0.000000 8 C 4.317144 2.786018 0.000000 9 H 4.372273 4.418339 2.838216 0.000000 10 C 4.773248 2.418068 1.393658 4.138912 0.000000 11 C 4.220202 1.393503 2.416090 4.782974 1.399923 12 H 5.173711 3.875780 1.089779 2.794835 2.150823 13 H 5.837658 3.404843 2.156449 4.893750 1.088265 14 H 5.024451 2.155824 3.403379 5.845956 2.161153 15 S 2.401389 4.050403 4.455686 3.023151 5.338829 16 O 2.911648 4.307729 3.735279 2.058291 4.901862 17 H 4.087508 4.516994 2.759502 1.814089 4.101300 18 H 1.772831 2.641685 4.548874 4.551792 4.797391 19 O 3.573817 4.340227 4.592123 2.903131 5.427627 11 12 13 14 15 11 C 0.000000 12 H 3.401820 0.000000 13 H 2.161644 2.477082 0.000000 14 H 1.088784 4.300818 2.490679 0.000000 15 S 5.172444 5.045784 6.387084 6.139370 0.000000 16 O 5.131223 4.051587 5.856516 6.197261 1.689107 17 H 4.820746 2.621031 4.819748 5.887594 3.548534 18 H 4.013911 5.504528 5.863068 4.700930 2.418648 19 O 5.320330 5.119551 6.408202 6.246018 1.463503 16 17 18 19 16 O 0.000000 17 H 1.984882 0.000000 18 H 3.613664 4.929976 0.000000 19 O 2.581653 4.107418 2.902836 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 0.731272 -1.332453 -0.575082 2 6 0 -0.555745 -0.650444 -0.258300 3 6 0 -0.658514 0.742945 -0.109396 4 6 0 0.515701 1.681481 -0.186131 5 1 0 -1.639375 -2.524182 -0.239403 6 1 0 0.812472 -1.483014 -1.671608 7 6 0 -1.712783 -1.443286 -0.131149 8 6 0 -1.911945 1.320245 0.160611 9 1 0 0.733714 2.111975 0.815685 10 6 0 -3.052156 0.527691 0.279188 11 6 0 -2.950603 -0.861040 0.134637 12 1 0 -1.994164 2.400307 0.280287 13 1 0 -4.017308 0.985931 0.486119 14 1 0 -3.837372 -1.485217 0.232087 15 16 0 2.197332 -0.390256 -0.042279 16 8 0 1.720816 1.099487 -0.679996 17 1 0 0.338338 2.504947 -0.910632 18 1 0 0.771255 -2.342153 -0.121410 19 8 0 2.184656 -0.328903 1.419882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1374187 0.7403957 0.6190647 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 343.2748477615 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001688 -0.000824 -0.000168 Ang= 0.22 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) = -0.779989528155E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 0.000370076 -0.000231851 -0.000003982 2 6 -0.000316632 0.000112320 0.000009295 3 6 0.000034050 -0.000156266 0.000254570 4 6 0.000215697 0.000245366 -0.000356038 5 1 0.000014037 -0.000003608 0.000025067 6 1 -0.000058905 -0.000018518 -0.000025352 7 6 0.000034184 -0.000028771 0.000050671 8 6 0.000032782 -0.000001775 0.000033639 9 1 -0.000043499 0.000070548 -0.000068230 10 6 0.000021967 -0.000051860 -0.000003472 11 6 -0.000023276 -0.000005394 -0.000054692 12 1 -0.000006868 0.000008448 -0.000032550 13 1 -0.000001064 -0.000006932 -0.000023542 14 1 0.000002539 0.000004007 0.000015558 15 16 0.000054801 0.000640969 0.000082963 16 8 -0.000374628 -0.000438608 0.000218207 17 1 0.000011773 0.000058394 0.000035366 18 1 0.000034564 0.000032507 -0.000086579 19 8 -0.000001597 -0.000228975 -0.000070899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640969 RMS 0.000163997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375069 RMS 0.000078613 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= -1.14D-05 DEPred=-8.46D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 5.8940D-01 2.5451D-01 Trust test= 1.34D+00 RLast= 8.48D-02 DXMaxT set to 3.50D-01 ITU= 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00340 0.01357 0.01613 0.01748 Eigenvalues --- 0.01987 0.02089 0.02118 0.02122 0.02134 Eigenvalues --- 0.02577 0.04401 0.05753 0.06133 0.06763 Eigenvalues --- 0.07123 0.10241 0.11009 0.12006 0.12256 Eigenvalues --- 0.14407 0.15997 0.16002 0.16004 0.16022 Eigenvalues --- 0.19542 0.21731 0.22002 0.22565 0.22809 Eigenvalues --- 0.24253 0.24646 0.32029 0.32314 0.32693 Eigenvalues --- 0.32970 0.33203 0.34345 0.34874 0.34933 Eigenvalues --- 0.34999 0.35049 0.37833 0.41575 0.41794 Eigenvalues --- 0.44553 0.45845 0.46379 0.48239 0.60197 Eigenvalues --- 0.91220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.32436601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61724 -0.70021 0.04744 0.14415 -0.10863 Iteration 1 RMS(Cart)= 0.01300043 RMS(Int)= 0.00011584 Iteration 2 RMS(Cart)= 0.00012283 RMS(Int)= 0.00006191 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81683 -0.00028 0.00076 -0.00027 0.00049 2.81732 R2 2.09720 -0.00003 -0.00025 0.00006 -0.00018 2.09701 R3 3.44374 0.00012 -0.00029 0.00021 -0.00006 3.44367 R4 2.09317 -0.00003 0.00040 0.00013 0.00053 2.09371 R5 2.65523 -0.00002 0.00018 -0.00003 0.00009 2.65532 R6 2.66143 0.00006 -0.00020 0.00063 0.00041 2.66184 R7 2.84435 0.00020 -0.00054 0.00039 -0.00016 2.84419 R8 2.65725 0.00005 -0.00028 0.00035 0.00005 2.65729 R9 2.10133 0.00008 -0.00004 0.00017 0.00013 2.10146 R10 2.69571 0.00038 -0.00055 0.00054 -0.00001 2.69570 R11 2.09960 0.00007 -0.00012 0.00008 -0.00004 2.09956 R12 2.05750 0.00001 -0.00006 0.00013 0.00007 2.05757 R13 2.63334 -0.00002 -0.00007 0.00033 0.00027 2.63361 R14 2.63363 0.00004 -0.00014 0.00038 0.00026 2.63390 R15 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R16 2.64547 -0.00003 -0.00019 0.00024 0.00008 2.64555 R17 2.05652 0.00001 -0.00002 0.00008 0.00006 2.05658 R18 2.05750 0.00000 -0.00004 0.00009 0.00005 2.05755 R19 3.19195 -0.00026 -0.00057 -0.00038 -0.00093 3.19102 R20 2.76562 0.00013 0.00049 0.00019 0.00068 2.76630 A1 1.91264 0.00003 -0.00063 0.00056 -0.00004 1.91261 A2 1.97787 -0.00005 0.00303 0.00104 0.00388 1.98174 A3 1.94035 0.00000 -0.00135 -0.00086 -0.00215 1.93820 A4 1.87565 -0.00004 0.00031 -0.00043 -0.00009 1.87557 A5 1.85290 0.00002 -0.00058 0.00031 -0.00030 1.85260 A6 1.89918 0.00004 -0.00094 -0.00066 -0.00150 1.89767 A7 2.14052 0.00011 0.00154 0.00106 0.00241 2.14293 A8 2.06117 -0.00012 -0.00129 -0.00090 -0.00203 2.05914 A9 2.08129 0.00002 -0.00024 -0.00016 -0.00037 2.08092 A10 2.16023 0.00005 -0.00071 0.00015 -0.00077 2.15946 A11 2.08596 -0.00005 0.00009 0.00001 0.00014 2.08610 A12 2.03665 -0.00001 0.00066 -0.00020 0.00064 2.03729 A13 1.92668 0.00010 0.00005 0.00076 0.00086 1.92755 A14 2.00678 -0.00020 -0.00098 -0.00153 -0.00275 2.00403 A15 1.95072 0.00004 0.00074 0.00015 0.00095 1.95167 A16 1.87992 0.00002 0.00096 0.00086 0.00190 1.88182 A17 1.90906 -0.00004 -0.00079 0.00004 -0.00076 1.90829 A18 1.78389 0.00007 0.00000 -0.00031 -0.00023 1.78366 A19 2.08806 0.00001 -0.00002 0.00002 0.00002 2.08809 A20 2.10803 0.00001 0.00014 0.00019 0.00029 2.10832 A21 2.08709 -0.00002 -0.00012 -0.00021 -0.00031 2.08677 A22 2.10848 0.00002 0.00006 0.00018 0.00019 2.10867 A23 2.08890 -0.00001 0.00000 -0.00013 -0.00010 2.08879 A24 2.08581 -0.00001 -0.00006 -0.00006 -0.00009 2.08572 A25 2.08979 0.00000 -0.00005 -0.00012 -0.00016 2.08963 A26 2.09706 0.00000 0.00001 0.00003 0.00003 2.09709 A27 2.09633 0.00000 0.00005 0.00009 0.00013 2.09646 A28 2.09280 0.00000 0.00000 -0.00010 -0.00008 2.09272 A29 2.09556 0.00000 -0.00003 0.00003 -0.00001 2.09555 A30 2.09482 0.00000 0.00003 0.00007 0.00009 2.09491 A31 1.68974 0.00009 0.00140 0.00133 0.00254 1.69227 A32 1.88264 -0.00017 -0.00072 -0.00104 -0.00177 1.88086 A33 1.91536 0.00012 -0.00101 0.00050 -0.00046 1.91489 A34 2.05720 0.00002 -0.00147 -0.00051 -0.00214 2.05506 D1 -1.65127 0.00001 -0.01727 -0.00725 -0.02451 -1.67578 D2 1.46842 0.00001 -0.01693 -0.00730 -0.02421 1.44421 D3 0.44353 -0.00005 -0.01532 -0.00671 -0.02208 0.42145 D4 -2.71996 -0.00005 -0.01498 -0.00676 -0.02178 -2.74174 D5 2.58910 -0.00003 -0.01534 -0.00746 -0.02284 2.56626 D6 -0.57439 -0.00004 -0.01500 -0.00751 -0.02254 -0.59693 D7 -0.83221 0.00000 0.01188 0.00645 0.01835 -0.81386 D8 1.14568 0.00012 0.01116 0.00724 0.01839 1.16408 D9 1.28353 -0.00001 0.01319 0.00751 0.02069 1.30423 D10 -3.02176 0.00010 0.01247 0.00830 0.02073 -3.00103 D11 -3.00035 0.00001 0.01220 0.00732 0.01955 -2.98080 D12 -1.02245 0.00012 0.01148 0.00811 0.01958 -1.00287 D13 -0.05328 -0.00004 0.00415 -0.00057 0.00356 -0.04972 D14 3.11725 0.00001 0.00216 0.00090 0.00305 3.12030 D15 3.11045 -0.00003 0.00382 -0.00051 0.00328 3.11374 D16 -0.00221 0.00001 0.00183 0.00096 0.00277 0.00057 D17 0.02751 -0.00002 -0.00188 -0.00083 -0.00271 0.02480 D18 -3.11660 -0.00003 -0.00132 -0.00148 -0.00280 -3.11939 D19 -3.13521 -0.00002 -0.00153 -0.00086 -0.00239 -3.13760 D20 0.00387 -0.00003 -0.00097 -0.00151 -0.00248 0.00139 D21 -1.92654 0.00003 0.01021 0.00682 0.01706 -1.90948 D22 0.20431 -0.00001 0.01080 0.00744 0.01823 0.22255 D23 2.22766 -0.00002 0.01067 0.00612 0.01677 2.24444 D24 1.18687 -0.00002 0.01214 0.00539 0.01755 1.20442 D25 -2.96546 -0.00005 0.01273 0.00601 0.01872 -2.94674 D26 -0.94211 -0.00007 0.01260 0.00469 0.01726 -0.92485 D27 -0.00241 0.00001 -0.00140 0.00036 -0.00103 -0.00345 D28 3.13764 -0.00003 -0.00022 -0.00102 -0.00124 3.13640 D29 -3.11708 0.00005 -0.00323 0.00173 -0.00149 -3.11857 D30 0.02297 0.00001 -0.00204 0.00034 -0.00169 0.02128 D31 -0.82027 0.00002 -0.01254 -0.00642 -0.01891 -0.83919 D32 1.33563 0.00003 -0.01240 -0.00582 -0.01823 1.31740 D33 -2.93722 0.00003 -0.01291 -0.00558 -0.01845 -2.95567 D34 -0.00089 0.00002 -0.00035 0.00073 0.00039 -0.00051 D35 -3.14003 0.00001 -0.00021 0.00062 0.00041 -3.13962 D36 3.13818 0.00001 0.00021 0.00008 0.00030 3.13848 D37 -0.00095 0.00000 0.00035 -0.00003 0.00032 -0.00063 D38 0.00541 -0.00002 0.00008 -0.00115 -0.00107 0.00434 D39 -3.13920 -0.00003 0.00030 -0.00103 -0.00073 -3.13993 D40 -3.13464 0.00002 -0.00110 0.00023 -0.00087 -3.13551 D41 0.00394 0.00001 -0.00088 0.00035 -0.00053 0.00341 D42 -0.00374 0.00001 0.00079 0.00060 0.00139 -0.00235 D43 3.13540 0.00002 0.00065 0.00072 0.00137 3.13677 D44 3.14087 0.00001 0.00057 0.00048 0.00105 -3.14126 D45 -0.00318 0.00002 0.00043 0.00060 0.00103 -0.00215 D46 1.06805 0.00002 0.00146 0.00015 0.00149 1.06953 D47 -0.88302 0.00014 0.00190 0.00058 0.00246 -0.88057 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.055062 0.001800 NO RMS Displacement 0.012997 0.001200 NO Predicted change in Energy=-4.135911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783924 -0.951674 1.089391 2 6 0 0.531770 -0.503402 0.550253 3 6 0 0.728988 0.767637 -0.015400 4 6 0 -0.368260 1.782214 -0.194123 5 1 0 1.474604 -2.380171 1.074995 6 1 0 -0.813356 -0.783597 2.185886 7 6 0 1.620737 -1.392210 0.641285 8 6 0 2.006120 1.128798 -0.479978 9 1 0 -0.618205 1.898234 -1.271487 10 6 0 3.078199 0.243479 -0.382366 11 6 0 2.883117 -1.023652 0.179972 12 1 0 2.160809 2.112165 -0.923576 13 1 0 4.062446 0.534805 -0.743994 14 1 0 3.716125 -1.720819 0.254548 15 16 0 -2.205741 -0.073131 0.363150 16 8 0 -1.576235 1.487328 0.504979 17 1 0 -0.088686 2.771488 0.227287 18 1 0 -0.924820 -2.040515 0.940700 19 8 0 -2.286974 -0.446308 -1.050016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490861 0.000000 3 C 2.542734 1.405133 0.000000 4 C 3.048660 2.566747 1.505078 0.000000 5 H 2.672408 2.164845 3.413737 4.725702 0.000000 6 H 1.109692 2.136157 3.103355 3.527880 3.002980 7 C 2.485411 1.408587 2.427219 3.838096 1.088818 8 C 3.817804 2.428819 1.406177 2.479182 3.874702 9 H 3.704481 3.226303 2.161234 1.112045 5.309480 10 C 4.302378 2.812812 2.434789 3.779050 3.402787 11 C 3.778811 2.436514 2.808408 4.310949 2.150609 12 H 4.702190 3.415718 2.163943 2.652764 4.964498 13 H 5.390568 3.901106 3.420088 4.635682 4.301480 14 H 4.641012 3.421939 3.897214 5.399514 2.476347 15 S 1.822313 2.777428 3.076171 2.670055 4.401602 16 O 2.630213 2.899782 2.470385 1.426501 4.958839 17 H 3.884393 3.348757 2.177821 1.111040 5.449961 18 H 1.107943 2.153328 3.396311 4.026269 2.427064 19 O 2.663009 3.241826 3.411762 3.062732 4.733389 6 7 8 9 10 6 H 0.000000 7 C 2.946355 0.000000 8 C 4.325914 2.785899 0.000000 9 H 4.379923 4.415719 2.847033 0.000000 10 C 4.774411 2.418168 1.393797 4.146342 0.000000 11 C 4.212508 1.393645 2.416133 4.785750 1.399965 12 H 5.186506 3.875708 1.089824 2.808866 2.150929 13 H 5.839163 3.405045 2.156620 4.903640 1.088296 14 H 5.012449 2.155969 3.403522 5.849166 2.161267 15 S 2.401221 4.057002 4.460412 3.013070 5.345658 16 O 2.926523 4.304759 3.732553 2.059731 4.898805 17 H 4.123091 4.519945 2.754427 1.813639 4.097763 18 H 1.772782 2.643825 4.544588 4.527861 4.794924 19 O 3.571607 4.361816 4.608314 2.886298 5.450380 11 12 13 14 15 11 C 0.000000 12 H 3.401895 0.000000 13 H 2.161786 2.477203 0.000000 14 H 1.088810 4.301017 2.490956 0.000000 15 S 5.180108 5.049549 6.394179 6.147778 0.000000 16 O 5.128008 4.049282 5.853371 6.193868 1.688617 17 H 4.820470 2.611402 4.814357 5.887117 3.548554 18 H 4.014113 5.499217 5.860315 4.702274 2.417628 19 O 5.345656 5.132694 6.432058 6.274031 1.463864 16 17 18 19 16 O 0.000000 17 H 1.984686 0.000000 18 H 3.613845 4.935935 0.000000 19 O 2.581106 4.100998 2.891351 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 0.729370 -1.338819 -0.556132 2 6 0 -0.557812 -0.651971 -0.249425 3 6 0 -0.660539 0.741814 -0.103787 4 6 0 0.514929 1.678785 -0.178765 5 1 0 -1.644169 -2.524458 -0.236231 6 1 0 0.805816 -1.514871 -1.649100 7 6 0 -1.716708 -1.443431 -0.128317 8 6 0 -1.914679 1.320404 0.160225 9 1 0 0.741933 2.098219 0.825820 10 6 0 -3.056259 0.529009 0.274941 11 6 0 -2.955418 -0.859898 0.131168 12 1 0 -1.996431 2.400706 0.278468 13 1 0 -4.021765 0.988341 0.477921 14 1 0 -3.843273 -1.483234 0.224298 15 16 0 2.199970 -0.388471 -0.051157 16 8 0 1.712921 1.096912 -0.689786 17 1 0 0.334999 2.510814 -0.892742 18 1 0 0.770648 -2.338128 -0.079460 19 8 0 2.206505 -0.319064 1.411046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1443200 0.7384012 0.6172256 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 343.1985014853 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001407 -0.000846 -0.000180 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) = -0.780043909922E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000423923 -0.000207945 -0.000025110 2 6 -0.000241593 0.000076597 0.000017611 3 6 0.000070326 -0.000265011 0.000276678 4 6 0.000224975 0.000305806 -0.000385230 5 1 0.000002776 0.000014475 -0.000002497 6 1 -0.000048647 0.000026014 -0.000004432 7 6 0.000119483 0.000063728 -0.000038673 8 6 0.000088132 -0.000079647 0.000032881 9 1 -0.000041280 0.000016914 -0.000025661 10 6 -0.000105344 -0.000028179 0.000024179 11 6 -0.000165568 0.000035865 -0.000030263 12 1 -0.000007355 -0.000009084 -0.000006040 13 1 -0.000026577 -0.000011438 -0.000003151 14 1 -0.000017717 0.000019347 0.000011623 15 16 0.000019203 0.000380486 -0.000009118 16 8 -0.000374089 -0.000286301 0.000148067 17 1 0.000044862 0.000040783 0.000049468 18 1 0.000024292 0.000031572 -0.000078836 19 8 0.000010200 -0.000123984 0.000048502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423923 RMS 0.000147380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360908 RMS 0.000077069 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= -5.44D-06 DEPred=-4.14D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 5.8940D-01 2.7699D-01 Trust test= 1.31D+00 RLast= 9.23D-02 DXMaxT set to 3.50D-01 ITU= 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00265 0.01481 0.01612 0.01711 Eigenvalues --- 0.01975 0.02078 0.02119 0.02122 0.02132 Eigenvalues --- 0.02516 0.04368 0.05481 0.05989 0.06785 Eigenvalues --- 0.07173 0.10273 0.10988 0.11895 0.12112 Eigenvalues --- 0.14066 0.15989 0.16001 0.16004 0.16023 Eigenvalues --- 0.19546 0.21673 0.22001 0.22499 0.22845 Eigenvalues --- 0.24377 0.24662 0.31769 0.32252 0.32774 Eigenvalues --- 0.32985 0.33205 0.34334 0.34872 0.34932 Eigenvalues --- 0.35001 0.35042 0.37799 0.40789 0.41582 Eigenvalues --- 0.44359 0.45654 0.45855 0.46582 0.63376 Eigenvalues --- 0.91593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.09125111D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14488 -1.06401 -0.62350 0.33873 0.20390 Iteration 1 RMS(Cart)= 0.00733795 RMS(Int)= 0.00006325 Iteration 2 RMS(Cart)= 0.00004195 RMS(Int)= 0.00005252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81732 -0.00033 -0.00076 0.00011 -0.00066 2.81666 R2 2.09701 0.00000 -0.00009 -0.00006 -0.00015 2.09686 R3 3.44367 0.00012 0.00031 0.00058 0.00087 3.44455 R4 2.09371 -0.00002 0.00025 0.00010 0.00035 2.09406 R5 2.65532 -0.00011 -0.00017 -0.00017 -0.00030 2.65501 R6 2.66184 -0.00007 0.00009 0.00020 0.00030 2.66214 R7 2.84419 0.00019 0.00016 -0.00002 0.00017 2.84435 R8 2.65729 -0.00004 -0.00004 0.00003 0.00001 2.65730 R9 2.10146 0.00004 0.00011 -0.00021 -0.00010 2.10136 R10 2.69570 0.00036 0.00094 0.00011 0.00107 2.69677 R11 2.09956 0.00007 0.00023 -0.00008 0.00015 2.09971 R12 2.05757 -0.00001 0.00001 0.00000 0.00002 2.05758 R13 2.63361 -0.00021 -0.00011 -0.00027 -0.00040 2.63321 R14 2.63390 -0.00014 0.00000 -0.00030 -0.00031 2.63359 R15 2.05947 -0.00001 0.00011 -0.00006 0.00004 2.05951 R16 2.64555 -0.00013 -0.00025 0.00001 -0.00027 2.64528 R17 2.05658 -0.00003 0.00002 -0.00008 -0.00006 2.05652 R18 2.05755 -0.00003 -0.00001 -0.00003 -0.00004 2.05752 R19 3.19102 -0.00014 -0.00145 -0.00040 -0.00188 3.18915 R20 2.76630 -0.00002 0.00038 -0.00009 0.00029 2.76659 A1 1.91261 0.00003 0.00114 -0.00010 0.00103 1.91363 A2 1.98174 -0.00004 0.00167 0.00013 0.00192 1.98367 A3 1.93820 0.00000 -0.00166 0.00006 -0.00164 1.93656 A4 1.87557 -0.00004 -0.00041 -0.00003 -0.00047 1.87510 A5 1.85260 0.00003 0.00029 0.00024 0.00055 1.85314 A6 1.89767 0.00002 -0.00110 -0.00029 -0.00145 1.89623 A7 2.14293 0.00010 0.00199 0.00009 0.00223 2.14516 A8 2.05914 -0.00010 -0.00176 0.00006 -0.00182 2.05731 A9 2.08092 0.00000 -0.00020 -0.00016 -0.00037 2.08054 A10 2.15946 0.00010 0.00012 0.00023 0.00053 2.15999 A11 2.08610 -0.00004 -0.00011 0.00014 -0.00001 2.08610 A12 2.03729 -0.00007 -0.00003 -0.00037 -0.00053 2.03676 A13 1.92755 0.00007 0.00158 -0.00021 0.00132 1.92887 A14 2.00403 -0.00020 -0.00162 -0.00026 -0.00164 2.00238 A15 1.95167 0.00003 0.00004 -0.00004 -0.00005 1.95162 A16 1.88182 0.00003 0.00007 0.00016 0.00018 1.88200 A17 1.90829 0.00000 -0.00024 0.00042 0.00019 1.90848 A18 1.78366 0.00009 0.00005 -0.00002 -0.00006 1.78360 A19 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A20 2.10832 0.00001 0.00028 0.00001 0.00032 2.10864 A21 2.08677 -0.00001 -0.00031 0.00007 -0.00026 2.08651 A22 2.10867 0.00000 0.00028 -0.00007 0.00025 2.10892 A23 2.08879 -0.00001 -0.00009 -0.00004 -0.00015 2.08865 A24 2.08572 0.00000 -0.00020 0.00011 -0.00011 2.08561 A25 2.08963 0.00001 -0.00017 0.00003 -0.00015 2.08948 A26 2.09709 0.00000 -0.00005 0.00004 -0.00001 2.09709 A27 2.09646 0.00000 0.00022 -0.00006 0.00015 2.09662 A28 2.09272 0.00002 -0.00008 0.00005 -0.00004 2.09268 A29 2.09555 -0.00001 -0.00008 0.00003 -0.00004 2.09550 A30 2.09491 -0.00001 0.00016 -0.00007 0.00009 2.09500 A31 1.69227 0.00009 0.00307 0.00043 0.00364 1.69591 A32 1.88086 -0.00014 -0.00204 -0.00054 -0.00256 1.87830 A33 1.91489 0.00007 0.00135 0.00011 0.00145 1.91634 A34 2.05506 -0.00002 0.00125 -0.00004 0.00142 2.05648 D1 -1.67578 0.00002 -0.01420 -0.00126 -0.01548 -1.69126 D2 1.44421 0.00003 -0.01260 -0.00118 -0.01379 1.43042 D3 0.42145 -0.00003 -0.01280 -0.00129 -0.01406 0.40739 D4 -2.74174 -0.00002 -0.01120 -0.00121 -0.01237 -2.75412 D5 2.56626 -0.00003 -0.01429 -0.00153 -0.01580 2.55046 D6 -0.59693 -0.00003 -0.01269 -0.00145 -0.01412 -0.61105 D7 -0.81386 0.00000 0.01246 0.00153 0.01395 -0.79991 D8 1.16408 0.00007 0.01462 0.00167 0.01628 1.18036 D9 1.30423 -0.00001 0.01470 0.00146 0.01615 1.32037 D10 -3.00103 0.00006 0.01685 0.00160 0.01847 -2.98255 D11 -2.98080 0.00002 0.01427 0.00158 0.01582 -2.96498 D12 -1.00287 0.00009 0.01643 0.00172 0.01815 -0.98472 D13 -0.04972 -0.00004 0.00344 -0.00058 0.00288 -0.04683 D14 3.12030 0.00000 0.00420 -0.00073 0.00348 3.12378 D15 3.11374 -0.00005 0.00184 -0.00067 0.00119 3.11492 D16 0.00057 0.00000 0.00259 -0.00082 0.00179 0.00235 D17 0.02480 -0.00001 -0.00354 0.00035 -0.00319 0.02162 D18 -3.11939 -0.00002 -0.00395 0.00040 -0.00356 -3.12295 D19 -3.13760 0.00000 -0.00196 0.00043 -0.00153 -3.13913 D20 0.00139 -0.00001 -0.00237 0.00048 -0.00190 -0.00051 D21 -1.90948 0.00006 0.00453 0.00193 0.00644 -1.90304 D22 0.22255 0.00000 0.00468 0.00180 0.00651 0.22906 D23 2.24444 -0.00001 0.00369 0.00157 0.00530 2.24974 D24 1.20442 0.00001 0.00379 0.00209 0.00586 1.21029 D25 -2.94674 -0.00005 0.00395 0.00196 0.00593 -2.94080 D26 -0.92485 -0.00005 0.00296 0.00173 0.00472 -0.92013 D27 -0.00345 0.00001 -0.00095 0.00054 -0.00042 -0.00387 D28 3.13640 -0.00002 -0.00172 0.00080 -0.00092 3.13548 D29 -3.11857 0.00005 -0.00027 0.00039 0.00012 -3.11845 D30 0.02128 0.00003 -0.00103 0.00065 -0.00038 0.02090 D31 -0.83919 0.00005 -0.00291 -0.00119 -0.00413 -0.84331 D32 1.31740 0.00002 -0.00193 -0.00151 -0.00340 1.31399 D33 -2.95567 0.00007 -0.00214 -0.00099 -0.00315 -2.95882 D34 -0.00051 0.00001 0.00046 0.00016 0.00062 0.00011 D35 -3.13962 0.00000 0.00013 0.00012 0.00025 -3.13937 D36 3.13848 0.00000 0.00005 0.00021 0.00025 3.13873 D37 -0.00063 -0.00001 -0.00028 0.00017 -0.00012 -0.00075 D38 0.00434 -0.00001 -0.00097 0.00010 -0.00087 0.00347 D39 -3.13993 -0.00002 -0.00077 -0.00023 -0.00100 -3.14093 D40 -3.13551 0.00002 -0.00021 -0.00016 -0.00037 -3.13588 D41 0.00341 0.00001 -0.00001 -0.00050 -0.00051 0.00290 D42 -0.00235 0.00000 0.00122 -0.00045 0.00077 -0.00157 D43 3.13677 0.00001 0.00155 -0.00041 0.00114 3.13790 D44 -3.14126 0.00000 0.00102 -0.00011 0.00091 -3.14036 D45 -0.00215 0.00001 0.00135 -0.00007 0.00127 -0.00088 D46 1.06953 -0.00002 -0.00471 -0.00034 -0.00494 1.06460 D47 -0.88057 0.00008 -0.00416 0.00003 -0.00411 -0.88468 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.035915 0.001800 NO RMS Displacement 0.007339 0.001200 NO Predicted change in Energy=-1.346529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783469 -0.954652 1.085337 2 6 0 0.532061 -0.502455 0.550051 3 6 0 0.729728 0.767982 -0.016400 4 6 0 -0.367038 1.782743 -0.197760 5 1 0 1.476010 -2.377318 1.080029 6 1 0 -0.811856 -0.801129 2.183911 7 6 0 1.621849 -1.390162 0.644372 8 6 0 2.007229 1.128715 -0.480308 9 1 0 -0.620949 1.893910 -1.274652 10 6 0 3.079392 0.243956 -0.380890 11 6 0 2.884342 -1.022043 0.183652 12 1 0 2.161953 2.111452 -0.925344 13 1 0 4.063581 0.534844 -0.742937 14 1 0 3.717591 -1.718621 0.260730 15 16 0 -2.207161 -0.066969 0.372855 16 8 0 -1.572795 1.491070 0.507647 17 1 0 -0.085619 2.773840 0.218315 18 1 0 -0.925557 -2.041382 0.921694 19 8 0 -2.302579 -0.443109 -1.038798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490514 0.000000 3 C 2.543827 1.404973 0.000000 4 C 3.051735 2.567047 1.505167 0.000000 5 H 2.670066 2.164954 3.413503 4.726064 0.000000 6 H 1.109613 2.136543 3.111263 3.542121 2.989524 7 C 2.483882 1.408743 2.426949 3.838252 1.088827 8 C 3.818332 2.428678 1.406182 2.478857 3.874160 9 H 3.702738 3.225142 2.162231 1.111992 5.308969 10 C 4.302113 2.812948 2.434826 3.778793 3.402381 11 C 3.777620 2.436688 2.808304 4.310890 2.150270 12 H 4.703121 3.415531 2.163876 2.652023 4.963980 13 H 5.390276 3.901211 3.420057 4.635176 4.301095 14 H 4.639307 3.422042 3.897091 5.399440 2.475847 15 S 1.822776 2.779277 3.077983 2.670785 4.404947 16 O 2.634069 2.899371 2.469634 1.427067 4.958554 17 H 3.891063 3.350475 2.177923 1.111120 5.451207 18 H 1.108129 2.151991 3.393010 4.023563 2.430112 19 O 2.661076 3.250100 3.421539 3.067260 4.744295 6 7 8 9 10 6 H 0.000000 7 C 2.939398 0.000000 8 C 4.332390 2.785348 0.000000 9 H 4.388775 4.415646 2.850233 0.000000 10 C 4.776214 2.417837 1.393633 4.148937 0.000000 11 C 4.208529 1.393436 2.415767 4.787119 1.399824 12 H 5.195588 3.875180 1.089848 2.813163 2.150735 13 H 5.841331 3.404751 2.156442 4.906588 1.088266 14 H 5.005627 2.155737 3.403204 5.850702 2.161177 15 S 2.401206 4.060280 4.463030 3.012540 5.349060 16 O 2.939910 4.304176 3.731478 2.060310 4.897716 17 H 4.143838 4.520606 2.752185 1.813782 4.095931 18 H 1.773231 2.643912 4.540524 4.516996 4.791567 19 O 3.568794 4.373912 4.621363 2.888800 5.465392 11 12 13 14 15 11 C 0.000000 12 H 3.401545 0.000000 13 H 2.161729 2.476924 0.000000 14 H 1.088791 4.300725 2.491016 0.000000 15 S 5.183760 5.051733 6.397608 6.151684 0.000000 16 O 5.127063 4.048046 5.852099 6.192840 1.687624 17 H 4.819813 2.607354 4.811754 5.886290 3.548946 18 H 4.012367 5.494570 5.856572 4.701050 2.417031 19 O 5.360383 5.144969 6.447630 6.289528 1.464019 16 17 18 19 16 O 0.000000 17 H 1.985170 0.000000 18 H 3.615048 4.938279 0.000000 19 O 2.581691 4.104145 2.879965 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 0.727983 -1.341756 -0.546301 2 6 0 -0.558833 -0.652122 -0.246069 3 6 0 -0.662297 0.741528 -0.101212 4 6 0 0.512595 1.679528 -0.174100 5 1 0 -1.645824 -2.524392 -0.237006 6 1 0 0.802904 -1.533455 -1.636658 7 6 0 -1.718361 -1.443438 -0.128290 8 6 0 -1.917041 1.319735 0.160787 9 1 0 0.742457 2.095113 0.831375 10 6 0 -3.058607 0.528363 0.273800 11 6 0 -2.957422 -0.860299 0.129276 12 1 0 -1.999095 2.400011 0.279270 13 1 0 -4.024276 0.987556 0.476156 14 1 0 -3.845395 -1.483788 0.219991 15 16 0 2.201256 -0.386352 -0.057241 16 8 0 1.709228 1.098450 -0.690761 17 1 0 0.331214 2.514201 -0.884740 18 1 0 0.769957 -2.334022 -0.054775 19 8 0 2.220755 -0.319554 1.405123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472080 0.7372713 0.6159805 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 343.1319518979 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000520 -0.000220 Ang= 0.07 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) = -0.780079212497E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.000095504 -0.000013478 0.000037430 2 6 -0.000070417 0.000056216 -0.000044186 3 6 -0.000077024 -0.000158144 0.000129047 4 6 -0.000021818 0.000074441 -0.000101559 5 1 -0.000017794 -0.000000974 -0.000003902 6 1 0.000004681 0.000015041 -0.000012210 7 6 0.000081967 -0.000004316 -0.000017086 8 6 0.000088897 0.000034528 -0.000026768 9 1 0.000000205 -0.000029808 0.000020380 10 6 -0.000012707 0.000076074 -0.000046896 11 6 -0.000055098 -0.000069795 0.000053433 12 1 -0.000004891 0.000004715 0.000006016 13 1 0.000005733 -0.000005251 0.000007154 14 1 0.000006779 0.000000660 -0.000005849 15 16 0.000022188 0.000130009 -0.000091909 16 8 -0.000045429 -0.000110654 0.000021609 17 1 0.000002204 -0.000010575 0.000018812 18 1 -0.000015919 0.000013312 -0.000021945 19 8 0.000012939 -0.000002002 0.000078428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158144 RMS 0.000054786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120916 RMS 0.000024914 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= -3.53D-06 DEPred=-1.35D-06 R= 2.62D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 5.8940D-01 1.7159D-01 Trust test= 2.62D+00 RLast= 5.72D-02 DXMaxT set to 3.50D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00316 0.01384 0.01614 0.01708 Eigenvalues --- 0.01970 0.02082 0.02117 0.02123 0.02128 Eigenvalues --- 0.02466 0.04317 0.05234 0.05977 0.06746 Eigenvalues --- 0.07140 0.10220 0.10972 0.11669 0.12043 Eigenvalues --- 0.13662 0.16001 0.16003 0.16012 0.16023 Eigenvalues --- 0.19581 0.21343 0.22002 0.22516 0.22768 Eigenvalues --- 0.24023 0.24719 0.31212 0.32256 0.32778 Eigenvalues --- 0.32842 0.33209 0.34329 0.34869 0.34931 Eigenvalues --- 0.35000 0.35042 0.37448 0.38474 0.41764 Eigenvalues --- 0.43155 0.45440 0.45884 0.46704 0.58797 Eigenvalues --- 0.91873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.22426731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04894 0.18351 -0.39177 0.19673 -0.03740 Iteration 1 RMS(Cart)= 0.00310034 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81666 -0.00007 -0.00005 -0.00007 -0.00011 2.81655 R2 2.09686 -0.00001 0.00003 -0.00006 -0.00003 2.09683 R3 3.44455 0.00003 0.00007 0.00010 0.00017 3.44471 R4 2.09406 -0.00001 0.00006 0.00002 0.00008 2.09414 R5 2.65501 -0.00009 -0.00007 -0.00018 -0.00025 2.65476 R6 2.66214 0.00003 0.00016 -0.00002 0.00014 2.66228 R7 2.84435 0.00003 0.00009 0.00004 0.00013 2.84448 R8 2.65730 0.00008 0.00008 0.00010 0.00018 2.65748 R9 2.10136 -0.00002 0.00004 -0.00013 -0.00009 2.10127 R10 2.69677 0.00000 0.00011 -0.00002 0.00008 2.69685 R11 2.09971 0.00000 0.00002 -0.00004 -0.00002 2.09970 R12 2.05758 0.00000 0.00003 -0.00002 0.00001 2.05759 R13 2.63321 -0.00004 0.00005 -0.00018 -0.00013 2.63308 R14 2.63359 -0.00002 0.00007 -0.00016 -0.00009 2.63350 R15 2.05951 0.00000 0.00003 -0.00003 0.00000 2.05952 R16 2.64528 0.00007 0.00007 0.00008 0.00015 2.64543 R17 2.05652 0.00000 0.00001 -0.00002 -0.00001 2.05652 R18 2.05752 0.00000 0.00002 -0.00001 0.00001 2.05752 R19 3.18915 -0.00012 -0.00005 -0.00019 -0.00024 3.18891 R20 2.76659 -0.00008 0.00008 -0.00004 0.00004 2.76663 A1 1.91363 0.00000 0.00010 -0.00016 -0.00006 1.91357 A2 1.98367 0.00000 0.00044 0.00027 0.00070 1.98436 A3 1.93656 0.00001 -0.00030 -0.00001 -0.00031 1.93625 A4 1.87510 0.00000 -0.00013 0.00005 -0.00009 1.87501 A5 1.85314 0.00001 0.00009 0.00015 0.00023 1.85338 A6 1.89623 -0.00002 -0.00021 -0.00029 -0.00049 1.89573 A7 2.14516 -0.00002 0.00036 0.00007 0.00041 2.14557 A8 2.05731 0.00001 -0.00029 -0.00004 -0.00032 2.05699 A9 2.08054 0.00001 -0.00006 -0.00003 -0.00010 2.08045 A10 2.15999 0.00003 -0.00003 0.00000 -0.00005 2.15994 A11 2.08610 0.00002 0.00004 0.00008 0.00012 2.08622 A12 2.03676 -0.00005 -0.00003 -0.00008 -0.00009 2.03667 A13 1.92887 -0.00001 0.00018 -0.00016 0.00002 1.92889 A14 2.00238 -0.00002 -0.00073 -0.00020 -0.00096 2.00142 A15 1.95162 0.00000 0.00017 0.00006 0.00024 1.95187 A16 1.88200 0.00001 0.00046 0.00004 0.00051 1.88251 A17 1.90848 0.00002 0.00003 0.00024 0.00026 1.90874 A18 1.78360 0.00000 -0.00009 0.00005 -0.00003 1.78358 A19 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A20 2.10864 0.00000 0.00005 0.00001 0.00006 2.10870 A21 2.08651 0.00001 -0.00005 0.00012 0.00006 2.08658 A22 2.10892 -0.00002 0.00003 -0.00007 -0.00005 2.10888 A23 2.08865 0.00000 -0.00003 0.00000 -0.00003 2.08862 A24 2.08561 0.00001 0.00000 0.00008 0.00008 2.08569 A25 2.08948 -0.00001 -0.00004 -0.00001 -0.00005 2.08943 A26 2.09709 0.00001 0.00001 0.00007 0.00008 2.09716 A27 2.09662 0.00000 0.00003 -0.00006 -0.00003 2.09659 A28 2.09268 0.00000 -0.00002 0.00003 0.00001 2.09269 A29 2.09550 0.00001 0.00000 0.00003 0.00004 2.09554 A30 2.09500 -0.00001 0.00002 -0.00007 -0.00005 2.09495 A31 1.69591 0.00002 0.00030 0.00025 0.00053 1.69644 A32 1.87830 -0.00003 -0.00034 -0.00018 -0.00053 1.87777 A33 1.91634 0.00002 0.00005 -0.00018 -0.00013 1.91621 A34 2.05648 -0.00001 -0.00057 -0.00030 -0.00090 2.05557 D1 -1.69126 0.00001 -0.00309 -0.00122 -0.00431 -1.69558 D2 1.43042 0.00000 -0.00314 -0.00152 -0.00466 1.42576 D3 0.40739 0.00000 -0.00290 -0.00110 -0.00400 0.40338 D4 -2.75412 0.00000 -0.00295 -0.00140 -0.00435 -2.75847 D5 2.55046 -0.00001 -0.00308 -0.00129 -0.00438 2.54608 D6 -0.61105 -0.00002 -0.00313 -0.00159 -0.00473 -0.61577 D7 -0.79991 -0.00001 0.00253 0.00124 0.00378 -0.79613 D8 1.18036 0.00001 0.00262 0.00109 0.00371 1.18407 D9 1.32037 -0.00002 0.00284 0.00124 0.00408 1.32445 D10 -2.98255 0.00000 0.00293 0.00109 0.00401 -2.97854 D11 -2.96498 -0.00001 0.00277 0.00129 0.00406 -2.96092 D12 -0.98472 0.00001 0.00286 0.00114 0.00399 -0.98072 D13 -0.04683 -0.00002 -0.00041 -0.00073 -0.00114 -0.04798 D14 3.12378 -0.00001 0.00016 -0.00057 -0.00041 3.12337 D15 3.11492 -0.00002 -0.00036 -0.00043 -0.00079 3.11414 D16 0.00235 -0.00001 0.00021 -0.00027 -0.00006 0.00230 D17 0.02162 0.00001 -0.00021 0.00045 0.00024 0.02186 D18 -3.12295 0.00001 -0.00037 0.00058 0.00021 -3.12274 D19 -3.13913 0.00000 -0.00025 0.00016 -0.00009 -3.13921 D20 -0.00051 0.00000 -0.00041 0.00029 -0.00012 -0.00062 D21 -1.90304 0.00002 0.00373 0.00242 0.00615 -1.89689 D22 0.22906 0.00001 0.00394 0.00220 0.00614 0.23520 D23 2.24974 0.00000 0.00345 0.00218 0.00563 2.25537 D24 1.21029 0.00001 0.00318 0.00226 0.00545 1.21573 D25 -2.94080 0.00000 0.00339 0.00205 0.00543 -2.93537 D26 -0.92013 -0.00001 0.00290 0.00203 0.00493 -0.91520 D27 -0.00387 0.00001 0.00016 0.00005 0.00021 -0.00366 D28 3.13548 0.00000 -0.00019 0.00043 0.00024 3.13572 D29 -3.11845 0.00001 0.00069 0.00020 0.00089 -3.11756 D30 0.02090 0.00001 0.00034 0.00058 0.00092 0.02182 D31 -0.84331 0.00000 -0.00381 -0.00167 -0.00548 -0.84879 D32 1.31399 -0.00001 -0.00374 -0.00198 -0.00572 1.30827 D33 -2.95882 0.00001 -0.00357 -0.00168 -0.00525 -2.96406 D34 0.00011 0.00000 0.00023 -0.00010 0.00013 0.00024 D35 -3.13937 0.00000 0.00019 -0.00007 0.00012 -3.13925 D36 3.13873 0.00000 0.00007 0.00003 0.00011 3.13883 D37 -0.00075 0.00000 0.00003 0.00006 0.00009 -0.00066 D38 0.00347 0.00000 -0.00034 0.00014 -0.00019 0.00328 D39 -3.14093 0.00000 -0.00030 0.00025 -0.00006 -3.14099 D40 -3.13588 0.00000 0.00001 -0.00024 -0.00022 -3.13610 D41 0.00290 0.00000 0.00005 -0.00013 -0.00009 0.00281 D42 -0.00157 0.00000 0.00014 -0.00012 0.00002 -0.00155 D43 3.13790 0.00000 0.00018 -0.00015 0.00003 3.13794 D44 -3.14036 0.00000 0.00010 -0.00022 -0.00012 -3.14047 D45 -0.00088 0.00000 0.00015 -0.00025 -0.00010 -0.00098 D46 1.06460 -0.00001 0.00080 0.00001 0.00080 1.06540 D47 -0.88468 0.00002 0.00103 0.00016 0.00118 -0.88349 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012784 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-2.373802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783324 -0.955476 1.084080 2 6 0 0.532141 -0.502582 0.549387 3 6 0 0.729986 0.767837 -0.016712 4 6 0 -0.367129 1.782021 -0.199735 5 1 0 1.476182 -2.377226 1.079962 6 1 0 -0.810419 -0.806363 2.183277 7 6 0 1.622176 -1.390023 0.644451 8 6 0 2.007833 1.129092 -0.479552 9 1 0 -0.623864 1.888423 -1.276392 10 6 0 3.080083 0.244579 -0.379565 11 6 0 2.884856 -1.021610 0.184687 12 1 0 2.162607 2.112032 -0.924127 13 1 0 4.064507 0.535709 -0.740770 14 1 0 3.718215 -1.718009 0.262236 15 16 0 -2.207602 -0.064328 0.376885 16 8 0 -1.570547 1.492565 0.510649 17 1 0 -0.084895 2.774874 0.211550 18 1 0 -0.926508 -2.041419 0.915945 19 8 0 -2.307583 -0.439425 -1.034751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490456 0.000000 3 C 2.543945 1.404840 0.000000 4 C 3.052095 2.566959 1.505234 0.000000 5 H 2.669599 2.164951 3.413344 4.725965 0.000000 6 H 1.109596 2.136433 3.113022 3.546122 2.985541 7 C 2.483654 1.408817 2.426829 3.838209 1.088831 8 C 3.818498 2.428732 1.406278 2.478922 3.874145 9 H 3.699326 3.222844 2.162271 1.111946 5.306445 10 C 4.302128 2.813043 2.434833 3.778800 3.402437 11 C 3.777410 2.436732 2.808228 4.310862 2.150249 12 H 4.703297 3.415533 2.163946 2.652020 4.963968 13 H 5.390285 3.901303 3.420113 4.635235 4.301125 14 H 4.639045 3.422103 3.897018 5.399413 2.475875 15 S 1.822865 2.779931 3.078448 2.669988 4.406141 16 O 2.634662 2.898864 2.468967 1.427112 4.958019 17 H 3.894178 3.352102 2.178149 1.111111 5.453002 18 H 1.108171 2.151753 3.392012 4.021982 2.431581 19 O 2.660661 3.252309 3.423553 3.065524 4.748048 6 7 8 9 10 6 H 0.000000 7 C 2.937033 0.000000 8 C 4.333496 2.785329 0.000000 9 H 4.389303 4.413904 2.852606 0.000000 10 C 4.775839 2.417856 1.393586 4.150391 0.000000 11 C 4.206631 1.393367 2.415762 4.786874 1.399904 12 H 5.197294 3.875163 1.089849 2.817536 2.150741 13 H 5.840900 3.404741 2.156443 4.908925 1.088263 14 H 5.003001 2.155700 3.403181 5.850417 2.161221 15 S 2.401206 4.061559 4.464037 3.009117 5.350444 16 O 2.942881 4.303569 3.730605 2.060686 4.896765 17 H 4.152030 4.521932 2.750587 1.813905 4.094984 18 H 1.773406 2.644583 4.539814 4.510166 4.791337 19 O 3.568171 4.377941 4.625073 2.883085 5.470290 11 12 13 14 15 11 C 0.000000 12 H 3.401591 0.000000 13 H 2.161780 2.477022 0.000000 14 H 1.088794 4.300766 2.491021 0.000000 15 S 5.185215 5.052513 6.399105 6.153301 0.000000 16 O 5.126202 4.047068 5.851108 6.191971 1.687497 17 H 4.820107 2.603917 4.810230 5.886613 3.548843 18 H 4.012636 5.493601 5.856324 4.701637 2.416749 19 O 5.365388 5.148278 6.452972 6.295014 1.464038 16 17 18 19 16 O 0.000000 17 H 1.985180 0.000000 18 H 3.614982 4.939753 0.000000 19 O 2.581485 4.101868 2.877320 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 0.727481 -1.342923 -0.542607 2 6 0 -0.559207 -0.652492 -0.243947 3 6 0 -0.662690 0.741126 -0.100089 4 6 0 0.512614 1.678857 -0.171168 5 1 0 -1.646528 -2.524567 -0.235106 6 1 0 0.801140 -1.539400 -1.632182 7 6 0 -1.719095 -1.443543 -0.127062 8 6 0 -1.917714 1.319828 0.159977 9 1 0 0.744554 2.090052 0.835582 10 6 0 -3.059488 0.528739 0.272284 11 6 0 -2.958300 -0.860106 0.128760 12 1 0 -1.999673 2.400224 0.277445 13 1 0 -4.025354 0.988153 0.473176 14 1 0 -3.846479 -1.483392 0.218903 15 16 0 2.201753 -0.385886 -0.059452 16 8 0 1.707378 1.098129 -0.692648 17 1 0 0.330823 2.516431 -0.878267 18 1 0 0.770144 -2.332936 -0.046525 19 8 0 2.225336 -0.317792 1.402812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489555 0.7369110 0.6156147 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 343.1235718971 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 -0.000180 -0.000040 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) = -0.780081804467E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000017491 -0.000014348 0.000025888 2 6 -0.000024925 0.000036015 -0.000014629 3 6 -0.000034495 -0.000047387 0.000017555 4 6 0.000007416 0.000040652 -0.000009589 5 1 -0.000011816 -0.000002804 -0.000004345 6 1 0.000004549 0.000006528 -0.000006956 7 6 0.000069955 -0.000014676 -0.000009158 8 6 0.000057950 0.000010377 -0.000008618 9 1 -0.000000170 -0.000014548 0.000009115 10 6 -0.000017350 0.000054868 -0.000022154 11 6 -0.000033587 -0.000042712 0.000031629 12 1 -0.000006673 -0.000001884 0.000004424 13 1 0.000003867 -0.000006534 0.000005869 14 1 0.000006345 0.000002850 -0.000005987 15 16 0.000001462 0.000048407 -0.000029082 16 8 -0.000034012 -0.000054346 -0.000019967 17 1 0.000000521 -0.000016904 0.000001978 18 1 -0.000010469 0.000005013 -0.000004835 19 8 0.000003941 0.000011432 0.000038862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069955 RMS 0.000025120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056832 RMS 0.000012061 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= -2.59D-07 DEPred=-2.37D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.24D-02 DXMaxT set to 3.50D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00303 0.01175 0.01610 0.01762 Eigenvalues --- 0.01985 0.02081 0.02117 0.02124 0.02131 Eigenvalues --- 0.02475 0.04352 0.05238 0.05999 0.06608 Eigenvalues --- 0.07010 0.10139 0.10968 0.11530 0.11997 Eigenvalues --- 0.12931 0.15914 0.16001 0.16003 0.16035 Eigenvalues --- 0.19657 0.21261 0.22000 0.22234 0.22636 Eigenvalues --- 0.23290 0.24600 0.29470 0.32231 0.32703 Eigenvalues --- 0.32780 0.33210 0.34180 0.34879 0.34933 Eigenvalues --- 0.34999 0.35056 0.37299 0.38275 0.41702 Eigenvalues --- 0.43095 0.44110 0.45878 0.46479 0.58309 Eigenvalues --- 0.90882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.98404458D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34608 -0.28505 -0.20264 0.17299 -0.03137 Iteration 1 RMS(Cart)= 0.00037927 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81655 0.00001 -0.00010 0.00004 -0.00006 2.81649 R2 2.09683 -0.00001 -0.00001 -0.00003 -0.00004 2.09679 R3 3.44471 0.00002 0.00012 0.00007 0.00019 3.44491 R4 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R5 2.65476 -0.00002 -0.00010 -0.00002 -0.00012 2.65465 R6 2.66228 0.00004 0.00000 0.00014 0.00014 2.66242 R7 2.84448 0.00001 0.00004 0.00002 0.00006 2.84454 R8 2.65748 0.00004 0.00004 0.00010 0.00015 2.65763 R9 2.10127 -0.00001 -0.00005 0.00000 -0.00006 2.10122 R10 2.69685 0.00001 0.00007 0.00002 0.00008 2.69693 R11 2.09970 -0.00001 0.00000 -0.00005 -0.00005 2.09965 R12 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R13 2.63308 -0.00002 -0.00010 0.00000 -0.00010 2.63298 R14 2.63350 -0.00002 -0.00009 0.00000 -0.00008 2.63341 R15 2.05952 0.00000 -0.00001 0.00000 -0.00002 2.05950 R16 2.64543 0.00004 0.00002 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 3.18891 -0.00006 -0.00013 -0.00020 -0.00033 3.18857 R20 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 A1 1.91357 -0.00001 0.00002 -0.00003 -0.00002 1.91355 A2 1.98436 0.00000 -0.00006 0.00004 -0.00001 1.98435 A3 1.93625 0.00001 0.00004 0.00004 0.00007 1.93633 A4 1.87501 0.00000 -0.00002 0.00003 0.00000 1.87502 A5 1.85338 0.00000 0.00012 0.00003 0.00015 1.85353 A6 1.89573 -0.00001 -0.00009 -0.00010 -0.00020 1.89554 A7 2.14557 -0.00001 0.00000 -0.00002 -0.00001 2.14556 A8 2.05699 0.00001 0.00001 0.00002 0.00002 2.05702 A9 2.08045 0.00000 -0.00001 0.00000 -0.00002 2.08043 A10 2.15994 0.00000 0.00008 0.00002 0.00012 2.16006 A11 2.08622 0.00001 0.00003 0.00001 0.00004 2.08625 A12 2.03667 -0.00001 -0.00011 -0.00003 -0.00015 2.03651 A13 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A14 2.00142 0.00000 -0.00008 0.00010 0.00004 2.00146 A15 1.95187 0.00000 -0.00002 -0.00004 -0.00007 1.95180 A16 1.88251 0.00000 -0.00004 -0.00006 -0.00010 1.88241 A17 1.90874 0.00001 0.00016 0.00007 0.00023 1.90897 A18 1.78358 0.00000 0.00002 -0.00005 -0.00004 1.78354 A19 2.08791 -0.00001 -0.00005 -0.00006 -0.00011 2.08780 A20 2.10870 0.00000 0.00000 0.00000 0.00000 2.10870 A21 2.08658 0.00001 0.00004 0.00006 0.00011 2.08668 A22 2.10888 -0.00001 -0.00003 -0.00001 -0.00003 2.10885 A23 2.08862 0.00000 -0.00001 -0.00005 -0.00005 2.08857 A24 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A25 2.08943 0.00000 0.00000 0.00001 0.00000 2.08944 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 -0.00001 0.00001 2.09270 A29 2.09554 0.00001 0.00001 0.00006 0.00008 2.09562 A30 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09487 A31 1.69644 0.00000 0.00010 0.00012 0.00024 1.69668 A32 1.87777 -0.00001 -0.00013 -0.00003 -0.00016 1.87761 A33 1.91621 0.00000 0.00010 0.00004 0.00013 1.91635 A34 2.05557 0.00001 0.00005 0.00022 0.00028 2.05586 D1 -1.69558 0.00000 0.00022 0.00010 0.00032 -1.69526 D2 1.42576 0.00000 0.00019 -0.00006 0.00013 1.42588 D3 0.40338 0.00000 0.00017 0.00014 0.00031 0.40369 D4 -2.75847 0.00000 0.00014 -0.00002 0.00012 -2.75835 D5 2.54608 0.00000 0.00004 0.00006 0.00010 2.54618 D6 -0.61577 -0.00001 0.00000 -0.00010 -0.00009 -0.61587 D7 -0.79613 0.00000 0.00009 0.00015 0.00025 -0.79588 D8 1.18407 0.00000 0.00021 0.00023 0.00044 1.18451 D9 1.32445 0.00000 0.00007 0.00016 0.00022 1.32467 D10 -2.97854 0.00000 0.00018 0.00023 0.00042 -2.97812 D11 -2.96092 0.00000 0.00015 0.00015 0.00030 -2.96061 D12 -0.98072 0.00000 0.00027 0.00023 0.00050 -0.98023 D13 -0.04798 -0.00001 -0.00043 -0.00019 -0.00062 -0.04860 D14 3.12337 -0.00001 -0.00021 -0.00036 -0.00058 3.12279 D15 3.11414 -0.00001 -0.00040 -0.00003 -0.00043 3.11371 D16 0.00230 -0.00001 -0.00018 -0.00020 -0.00038 0.00191 D17 0.02186 0.00001 0.00015 0.00033 0.00048 0.02234 D18 -3.12274 0.00001 0.00016 0.00025 0.00041 -3.12233 D19 -3.13921 0.00001 0.00012 0.00018 0.00030 -3.13892 D20 -0.00062 0.00001 0.00013 0.00010 0.00022 -0.00040 D21 -1.89689 0.00000 0.00040 -0.00017 0.00023 -1.89666 D22 0.23520 0.00000 0.00027 -0.00018 0.00009 0.23528 D23 2.25537 0.00000 0.00023 -0.00021 0.00002 2.25539 D24 1.21573 0.00001 0.00019 0.00000 0.00019 1.21592 D25 -2.93537 0.00000 0.00006 -0.00001 0.00005 -2.93532 D26 -0.91520 0.00000 0.00002 -0.00004 -0.00002 -0.91522 D27 -0.00366 0.00000 0.00010 0.00018 0.00029 -0.00337 D28 3.13572 0.00000 0.00017 0.00003 0.00020 3.13592 D29 -3.11756 0.00000 0.00031 0.00002 0.00032 -3.11724 D30 0.02182 0.00000 0.00037 -0.00014 0.00023 0.02205 D31 -0.84879 0.00001 0.00008 0.00050 0.00057 -0.84822 D32 1.30827 0.00000 -0.00004 0.00051 0.00047 1.30874 D33 -2.96406 0.00001 0.00013 0.00054 0.00066 -2.96340 D34 0.00024 0.00000 0.00001 0.00003 0.00004 0.00029 D35 -3.13925 0.00000 -0.00001 0.00006 0.00005 -3.13919 D36 3.13883 0.00000 0.00002 -0.00005 -0.00003 3.13880 D37 -0.00066 0.00000 0.00000 -0.00002 -0.00002 -0.00068 D38 0.00328 0.00000 0.00003 -0.00005 -0.00002 0.00326 D39 -3.14099 0.00000 0.00003 -0.00005 -0.00002 -3.14100 D40 -3.13610 0.00000 -0.00003 0.00010 0.00007 -3.13604 D41 0.00281 0.00000 -0.00003 0.00011 0.00007 0.00289 D42 -0.00155 0.00000 -0.00009 -0.00005 -0.00014 -0.00170 D43 3.13794 0.00000 -0.00007 -0.00008 -0.00015 3.13778 D44 -3.14047 0.00000 -0.00009 -0.00006 -0.00015 -3.14062 D45 -0.00098 0.00000 -0.00007 -0.00009 -0.00016 -0.00114 D46 1.06540 -0.00001 -0.00021 -0.00049 -0.00069 1.06471 D47 -0.88349 -0.00001 -0.00013 -0.00052 -0.00065 -0.88415 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-5.397229D-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) 1.1096 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8229 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1082 -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) 1.1119 -DE/DX = 0.0 ! ! R10 R(4,16) 1.4271 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1111 -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(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6394 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.6956 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9391 -DE/DX = 0.0 ! ! A4 A(6,1,15) 107.4304 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.1907 -DE/DX = 0.0 ! ! A6 A(15,1,18) 108.6175 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9321 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.857 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2009 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7556 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5315 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.6923 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.5175 -DE/DX = 0.0 ! ! A14 A(3,4,16) 114.6729 -DE/DX = 0.0 ! ! A15 A(3,4,17) 111.8337 -DE/DX = 0.0 ! ! A16 A(9,4,16) 107.8599 -DE/DX = 0.0 ! ! A17 A(9,4,17) 109.3629 -DE/DX = 0.0 ! ! A18 A(16,4,17) 102.1914 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6283 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8195 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.552 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8297 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6691 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5011 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7157 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1585 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1256 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9025 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0656 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0318 -DE/DX = 0.0 ! ! A31 A(1,15,16) 97.199 -DE/DX = 0.0 ! ! A32 A(1,15,19) 107.5885 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.791 -DE/DX = 0.0 ! ! A34 A(4,16,15) 117.7757 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -97.1493 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 81.6898 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 23.1122 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -158.0486 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 145.8796 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -35.2813 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -45.6146 -DE/DX = 0.0 ! ! D8 D(2,1,15,19) 67.8422 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) 75.8855 -DE/DX = 0.0 ! ! D10 D(6,1,15,19) -170.6577 -DE/DX = 0.0 ! ! D11 D(18,1,15,16) -169.6481 -DE/DX = 0.0 ! ! D12 D(18,1,15,19) -56.1913 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.7489 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 178.9558 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 178.4268 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.1316 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) 1.2525 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) -178.9196 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) -179.8637 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.0358 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -108.6835 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) 13.4758 -DE/DX = 0.0 ! ! D23 D(2,3,4,17) 129.2231 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 69.6563 -DE/DX = 0.0 ! ! D25 D(8,3,4,16) -168.1844 -DE/DX = 0.0 ! ! D26 D(8,3,4,17) -52.4371 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) -0.2096 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) 179.6637 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) -178.6232 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) 1.2501 -DE/DX = 0.0 ! ! D31 D(3,4,16,15) -48.6321 -DE/DX = 0.0 ! ! D32 D(9,4,16,15) 74.9584 -DE/DX = 0.0 ! ! D33 D(17,4,16,15) -169.8283 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.014 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.8657 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.842 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.0376 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1879 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.9654 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.6856 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.1612 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.0891 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7906 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.9359 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0562 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) 61.0428 -DE/DX = 0.0 ! ! D47 D(19,15,16,4) -50.6205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783324 -0.955476 1.084080 2 6 0 0.532141 -0.502582 0.549387 3 6 0 0.729986 0.767837 -0.016712 4 6 0 -0.367129 1.782021 -0.199735 5 1 0 1.476182 -2.377226 1.079962 6 1 0 -0.810419 -0.806363 2.183277 7 6 0 1.622176 -1.390023 0.644451 8 6 0 2.007833 1.129092 -0.479552 9 1 0 -0.623864 1.888423 -1.276392 10 6 0 3.080083 0.244579 -0.379565 11 6 0 2.884856 -1.021610 0.184687 12 1 0 2.162607 2.112032 -0.924127 13 1 0 4.064507 0.535709 -0.740770 14 1 0 3.718215 -1.718009 0.262236 15 16 0 -2.207602 -0.064328 0.376885 16 8 0 -1.570547 1.492565 0.510649 17 1 0 -0.084895 2.774874 0.211550 18 1 0 -0.926508 -2.041419 0.915945 19 8 0 -2.307583 -0.439425 -1.034751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490456 0.000000 3 C 2.543945 1.404840 0.000000 4 C 3.052095 2.566959 1.505234 0.000000 5 H 2.669599 2.164951 3.413344 4.725965 0.000000 6 H 1.109596 2.136433 3.113022 3.546122 2.985541 7 C 2.483654 1.408817 2.426829 3.838209 1.088831 8 C 3.818498 2.428732 1.406278 2.478922 3.874145 9 H 3.699326 3.222844 2.162271 1.111946 5.306445 10 C 4.302128 2.813043 2.434833 3.778800 3.402437 11 C 3.777410 2.436732 2.808228 4.310862 2.150249 12 H 4.703297 3.415533 2.163946 2.652020 4.963968 13 H 5.390285 3.901303 3.420113 4.635235 4.301125 14 H 4.639045 3.422103 3.897018 5.399413 2.475875 15 S 1.822865 2.779931 3.078448 2.669988 4.406141 16 O 2.634662 2.898864 2.468967 1.427112 4.958019 17 H 3.894178 3.352102 2.178149 1.111111 5.453002 18 H 1.108171 2.151753 3.392012 4.021982 2.431581 19 O 2.660661 3.252309 3.423553 3.065524 4.748048 6 7 8 9 10 6 H 0.000000 7 C 2.937033 0.000000 8 C 4.333496 2.785329 0.000000 9 H 4.389303 4.413904 2.852606 0.000000 10 C 4.775839 2.417856 1.393586 4.150391 0.000000 11 C 4.206631 1.393367 2.415762 4.786874 1.399904 12 H 5.197294 3.875163 1.089849 2.817536 2.150741 13 H 5.840900 3.404741 2.156443 4.908925 1.088263 14 H 5.003001 2.155700 3.403181 5.850417 2.161221 15 S 2.401206 4.061559 4.464037 3.009117 5.350444 16 O 2.942881 4.303569 3.730605 2.060686 4.896765 17 H 4.152030 4.521932 2.750587 1.813905 4.094984 18 H 1.773406 2.644583 4.539814 4.510166 4.791337 19 O 3.568171 4.377941 4.625073 2.883085 5.470290 11 12 13 14 15 11 C 0.000000 12 H 3.401591 0.000000 13 H 2.161780 2.477022 0.000000 14 H 1.088794 4.300766 2.491021 0.000000 15 S 5.185215 5.052513 6.399105 6.153301 0.000000 16 O 5.126202 4.047068 5.851108 6.191971 1.687497 17 H 4.820107 2.603917 4.810230 5.886613 3.548843 18 H 4.012636 5.493601 5.856324 4.701637 2.416749 19 O 5.365388 5.148278 6.452972 6.295014 1.464038 16 17 18 19 16 O 0.000000 17 H 1.985180 0.000000 18 H 3.614982 4.939753 0.000000 19 O 2.581485 4.101868 2.877320 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 0.727481 -1.342923 -0.542607 2 6 0 -0.559207 -0.652492 -0.243947 3 6 0 -0.662690 0.741126 -0.100089 4 6 0 0.512614 1.678857 -0.171168 5 1 0 -1.646528 -2.524567 -0.235106 6 1 0 0.801140 -1.539400 -1.632182 7 6 0 -1.719095 -1.443543 -0.127062 8 6 0 -1.917714 1.319828 0.159977 9 1 0 0.744554 2.090052 0.835582 10 6 0 -3.059488 0.528739 0.272284 11 6 0 -2.958300 -0.860106 0.128760 12 1 0 -1.999673 2.400224 0.277445 13 1 0 -4.025354 0.988153 0.473176 14 1 0 -3.846479 -1.483392 0.218903 15 16 0 2.201753 -0.385886 -0.059452 16 8 0 1.707378 1.098129 -0.692648 17 1 0 0.330823 2.516431 -0.878267 18 1 0 0.770144 -2.332936 -0.046525 19 8 0 2.225336 -0.317792 1.402812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489555 0.7369110 0.6156147 ********************************************************************** 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 0.02675 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 -- 0.19295 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 -0.01502 0.45341 -0.10455 2 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 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 0.08396 -0.08717 -0.40046 10 1PX 0.04687 -0.08878 0.12518 0.08307 -0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15987 0.14882 0.36716 -0.17336 -0.25601 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 0.01987 0.09968 -0.04913 0.11596 0.09272 18 6 H 1S 0.07418 0.03833 0.00240 0.19831 -0.03804 19 7 C 1S 0.05639 0.33993 -0.14652 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 -0.06840 -0.31485 -0.17528 24 1PX 0.02223 0.02263 0.05806 0.03070 -0.18253 25 1PY -0.01753 -0.12443 0.04704 0.02036 -0.03974 26 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 27 9 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 28 10 C 1S 0.02334 0.33004 -0.15134 -0.27939 0.21819 29 1PX 0.01520 0.11703 -0.02936 -0.05482 -0.04731 30 1PY -0.00478 -0.05084 0.03496 -0.03727 -0.14182 31 1PZ -0.00272 -0.02395 0.00790 0.00547 -0.00564 32 11 C 1S 0.02551 0.32918 -0.16871 -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 S 1S 0.57487 -0.13890 -0.09925 0.05087 0.06379 40 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 41 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 42 1PZ 0.20559 -0.10459 -0.20841 -0.14421 -0.06389 43 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 45 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31767 0.03095 0.63193 -0.07068 0.41989 49 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06524 50 1PY -0.10230 0.02504 0.02526 -0.06977 -0.07049 51 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02652 52 17 H 1S 0.04355 0.05945 0.13822 -0.08629 -0.11706 53 18 H 1S 0.08061 0.03206 -0.02512 0.19626 -0.03724 54 19 O 1S 0.47688 -0.21005 -0.35819 -0.24806 -0.06448 55 1PX -0.03154 -0.00182 -0.00813 -0.01972 0.00556 56 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 57 1PZ -0.27572 0.09663 0.13305 0.05800 0.00455 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 -0.26770 0.31418 -0.13782 0.06765 0.23355 2 1PX -0.10373 0.08410 0.19905 0.10284 0.03271 3 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14150 4 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 5 2 C 1S 0.09535 -0.20256 -0.15153 -0.24705 -0.13560 6 1PX -0.15681 0.17944 -0.01738 -0.10863 0.12457 7 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 8 1PZ 0.02589 -0.03970 0.03569 -0.00277 -0.04631 9 3 C 1S 0.03941 -0.16115 0.23355 -0.15098 0.17310 10 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 11 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 12 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00947 13 4 C 1S 0.26709 0.36172 0.00265 0.05394 -0.19461 14 1PX 0.02460 -0.00779 -0.20653 -0.02025 -0.03710 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 -0.13197 0.16029 -0.07217 0.05891 0.19157 19 7 C 1S 0.35181 -0.09060 -0.01114 0.33025 -0.15383 20 1PX -0.04390 -0.14615 -0.23183 -0.05534 -0.21922 21 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 22 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 23 8 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10953 24 1PX 0.13418 -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 0.11726 0.17864 0.01138 0.06189 -0.18265 28 10 C 1S -0.30405 0.20384 -0.20000 -0.18957 -0.19935 29 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 30 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 31 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03113 32 11 C 1S 0.15406 0.27755 0.24143 -0.07822 0.20996 33 1PX 0.10784 -0.12862 -0.00813 0.17035 -0.08509 34 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 35 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00199 36 12 H 1S -0.13636 -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 0.14996 -0.04159 0.18233 39 15 S 1S -0.23119 0.01717 0.36665 0.12662 -0.27000 40 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 41 1PY 0.01025 -0.18419 0.05591 -0.02318 -0.07843 42 1PZ 0.17816 -0.00169 -0.13376 -0.03988 -0.01459 43 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 44 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 45 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 46 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 48 16 O 1S -0.05572 -0.26186 -0.17246 0.02042 0.22709 49 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 50 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07393 51 1PZ 0.02176 0.01943 0.03768 0.00464 -0.16501 52 17 H 1S 0.12788 0.19484 -0.03883 0.07557 -0.08692 53 18 H 1S -0.10375 0.16850 -0.11298 0.09992 0.15518 54 19 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 55 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 56 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03443 57 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 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 0.01791 -0.00307 2 1PX 0.26114 -0.07567 -0.04925 0.19624 0.11318 3 1PY -0.07680 -0.21658 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53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70435 52 17 H 1S 0.00000 0.84476 53 18 H 1S 0.00000 0.00000 0.80709 54 19 O 1S 0.00000 0.00000 0.00000 1.88527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70570 57 1PZ 0.00000 1.32687 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 0.80515 19 7 C 1S 1.10918 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 0.85289 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 S 1S 1.83092 40 1PX 1.04360 41 1PY 0.76800 42 1PZ 0.78725 43 1D 0 0.08237 44 1D+1 0.10890 45 1D-1 0.10134 46 1D+2 0.02243 47 1D-2 0.03931 48 16 O 1S 1.86818 49 1PX 1.47907 50 1PY 1.52063 51 1PZ 1.70435 52 17 H 1S 0.84476 53 18 H 1S 0.80709 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606979 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 4.019482 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 0.805153 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 S 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142167 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852889 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 4.119032 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 S 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572227 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844764 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807095 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 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 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.691598 Mulliken charges: 1 1 C -0.606979 2 C 0.103073 3 C -0.092751 4 C -0.019482 5 H 0.152065 6 H 0.194847 7 C -0.201294 8 C -0.142167 9 H 0.147111 10 C -0.158013 11 C -0.119032 12 H 0.147644 13 H 0.149182 14 H 0.145595 15 S 1.215884 16 O -0.572227 17 H 0.155236 18 H 0.192905 19 O -0.691598 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 0.282866 7 C -0.049229 8 C 0.005477 10 C -0.008831 11 C 0.026562 15 S 1.215884 16 O -0.572227 19 O -0.691598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9275 Z= -2.6641 Tot= 3.1683 N-N= 3.431235718971D+02 E-N=-6.145781574826D+02 KE=-3.440770875703D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938735 2 O -1.103578 -1.089001 3 O -1.065813 -0.917315 4 O -1.003197 -0.996264 5 O -0.980780 -0.942759 6 O -0.920396 -0.884437 7 O -0.861071 -0.837725 8 O -0.810157 -0.726947 9 O -0.785168 -0.775380 10 O -0.706047 -0.673638 11 O -0.649436 -0.581849 12 O -0.616402 -0.549611 13 O -0.590190 -0.545397 14 O -0.587718 -0.554717 15 O -0.572347 -0.572009 16 O -0.545467 -0.494897 17 O -0.535347 -0.463343 18 O -0.526527 -0.505353 19 O -0.515158 -0.451701 20 O -0.487796 -0.437057 21 O -0.474578 -0.430445 22 O -0.468024 -0.415082 23 O -0.450906 -0.407460 24 O -0.445708 -0.378486 25 O -0.409661 -0.292052 26 O -0.396659 -0.290022 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272179 30 V 0.004053 -0.286048 31 V 0.005501 -0.279956 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127088 35 V 0.090081 -0.244026 36 V 0.111623 -0.130464 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208456 41 V 0.174441 -0.172411 42 V 0.178261 -0.223519 43 V 0.180069 -0.225857 44 V 0.185533 -0.201707 45 V 0.192954 -0.249393 46 V 0.200424 -0.249353 47 V 0.202209 -0.236717 48 V 0.206749 -0.196381 49 V 0.209258 -0.238104 50 V 0.210839 -0.180773 51 V 0.216917 -0.144847 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123000 56 V 0.233951 -0.106311 57 V 0.266726 -0.032246 Total kinetic energy from orbitals=-3.440770875703D+01 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-0.7833244299,-0.9554756 87,1.0840796562|C,0.5321410818,-0.5025821896,0.5493866498|C,0.72998645 68,0.7678365897,-0.0167122457|C,-0.3671285858,1.782020718,-0.199735261 |H,1.4761817989,-2.3772256446,1.0799619028|H,-0.8104188108,-0.80636316 61,2.183276525|C,1.622176129,-1.390023392,0.64445113|C,2.0078325394,1. 1290920002,-0.4795522236|H,-0.6238638542,1.888423412,-1.276391557|C,3. 0800827849,0.2445792376,-0.3795653126|C,2.8848557365,-1.0216103614,0.1 846872961|H,2.1626065077,2.1120315613,-0.9241267127|H,4.0645068676,0.5 35708987,-0.7407702431|H,3.7182151251,-1.7180092877,0.2622359349|S,-2. 2076018626,-0.0643279387,0.3768847079|O,-1.5705473826,1.4925649629,0.5 106492924|H,-0.0848952962,2.774873739,0.2115496493|H,-0.9265083996,-2. 0414189322,0.9159454051|O,-2.3075834059,-0.4394246084,-1.0347505938||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.862e-009|RMSF=2 .512e-005|Dipole=0.5965886,-0.0792413,1.0916115|PG=C01 [X(C8H8O2S1)]|| @ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 19:49:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7833244299,-0.955475687,1.0840796562 C,0,0.5321410818,-0.5025821896,0.5493866498 C,0,0.7299864568,0.7678365897,-0.0167122457 C,0,-0.3671285858,1.782020718,-0.199735261 H,0,1.4761817989,-2.3772256446,1.0799619028 H,0,-0.8104188108,-0.8063631661,2.183276525 C,0,1.622176129,-1.390023392,0.64445113 C,0,2.0078325394,1.1290920002,-0.4795522236 H,0,-0.6238638542,1.888423412,-1.276391557 C,0,3.0800827849,0.2445792376,-0.3795653126 C,0,2.8848557365,-1.0216103614,0.1846872961 H,0,2.1626065077,2.1120315613,-0.9241267127 H,0,4.0645068676,0.535708987,-0.7407702431 H,0,3.7182151251,-1.7180092877,0.2622359349 S,0,-2.2076018626,-0.0643279387,0.3768847079 O,0,-1.5705473826,1.4925649629,0.5106492924 H,0,-0.0848952962,2.774873739,0.2115496493 H,0,-0.9265083996,-2.0414189322,0.9159454051 O,0,-2.3075834059,-0.4394246084,-1.0347505938 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) 1.1096 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8229 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1082 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) 1.1119 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.4271 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1111 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(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.6394 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.6956 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.9391 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 107.4304 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 106.1907 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 108.6175 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9321 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.857 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2009 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.7556 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.5315 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.6923 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.5175 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 114.6729 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 111.8337 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 107.8599 calculate D2E/DX2 analytically ! ! A17 A(9,4,17) 109.3629 calculate D2E/DX2 analytically ! ! A18 A(16,4,17) 102.1914 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6283 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8195 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.552 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8297 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6691 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5011 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.7157 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.1585 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.1256 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9025 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0656 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0318 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 97.199 calculate D2E/DX2 analytically ! ! A32 A(1,15,19) 107.5885 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.791 calculate D2E/DX2 analytically ! ! A34 A(4,16,15) 117.7757 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -97.1493 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 81.6898 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 23.1122 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -158.0486 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 145.8796 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -35.2813 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -45.6146 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,19) 67.8422 calculate D2E/DX2 analytically ! ! D9 D(6,1,15,16) 75.8855 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,19) -170.6577 calculate D2E/DX2 analytically ! ! D11 D(18,1,15,16) -169.6481 calculate D2E/DX2 analytically ! ! D12 D(18,1,15,19) -56.1913 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -2.7489 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 178.9558 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 178.4268 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) 0.1316 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) 1.2525 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) -178.9196 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) -179.8637 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) -0.0358 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -108.6835 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) 13.4758 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,17) 129.2231 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 69.6563 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,16) -168.1844 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,17) -52.4371 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) -0.2096 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) 179.6637 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) -178.6232 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) 1.2501 calculate D2E/DX2 analytically ! ! D31 D(3,4,16,15) -48.6321 calculate D2E/DX2 analytically ! ! D32 D(9,4,16,15) 74.9584 calculate D2E/DX2 analytically ! ! D33 D(17,4,16,15) -169.8283 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.014 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.8657 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.842 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.0376 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.1879 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.9654 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.6856 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.1612 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) -0.0891 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.7906 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.9359 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) -0.0562 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,4) 61.0428 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,4) -50.6205 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783324 -0.955476 1.084080 2 6 0 0.532141 -0.502582 0.549387 3 6 0 0.729986 0.767837 -0.016712 4 6 0 -0.367129 1.782021 -0.199735 5 1 0 1.476182 -2.377226 1.079962 6 1 0 -0.810419 -0.806363 2.183277 7 6 0 1.622176 -1.390023 0.644451 8 6 0 2.007833 1.129092 -0.479552 9 1 0 -0.623864 1.888423 -1.276392 10 6 0 3.080083 0.244579 -0.379565 11 6 0 2.884856 -1.021610 0.184687 12 1 0 2.162607 2.112032 -0.924127 13 1 0 4.064507 0.535709 -0.740770 14 1 0 3.718215 -1.718009 0.262236 15 16 0 -2.207602 -0.064328 0.376885 16 8 0 -1.570547 1.492565 0.510649 17 1 0 -0.084895 2.774874 0.211550 18 1 0 -0.926508 -2.041419 0.915945 19 8 0 -2.307583 -0.439425 -1.034751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490456 0.000000 3 C 2.543945 1.404840 0.000000 4 C 3.052095 2.566959 1.505234 0.000000 5 H 2.669599 2.164951 3.413344 4.725965 0.000000 6 H 1.109596 2.136433 3.113022 3.546122 2.985541 7 C 2.483654 1.408817 2.426829 3.838209 1.088831 8 C 3.818498 2.428732 1.406278 2.478922 3.874145 9 H 3.699326 3.222844 2.162271 1.111946 5.306445 10 C 4.302128 2.813043 2.434833 3.778800 3.402437 11 C 3.777410 2.436732 2.808228 4.310862 2.150249 12 H 4.703297 3.415533 2.163946 2.652020 4.963968 13 H 5.390285 3.901303 3.420113 4.635235 4.301125 14 H 4.639045 3.422103 3.897018 5.399413 2.475875 15 S 1.822865 2.779931 3.078448 2.669988 4.406141 16 O 2.634662 2.898864 2.468967 1.427112 4.958019 17 H 3.894178 3.352102 2.178149 1.111111 5.453002 18 H 1.108171 2.151753 3.392012 4.021982 2.431581 19 O 2.660661 3.252309 3.423553 3.065524 4.748048 6 7 8 9 10 6 H 0.000000 7 C 2.937033 0.000000 8 C 4.333496 2.785329 0.000000 9 H 4.389303 4.413904 2.852606 0.000000 10 C 4.775839 2.417856 1.393586 4.150391 0.000000 11 C 4.206631 1.393367 2.415762 4.786874 1.399904 12 H 5.197294 3.875163 1.089849 2.817536 2.150741 13 H 5.840900 3.404741 2.156443 4.908925 1.088263 14 H 5.003001 2.155700 3.403181 5.850417 2.161221 15 S 2.401206 4.061559 4.464037 3.009117 5.350444 16 O 2.942881 4.303569 3.730605 2.060686 4.896765 17 H 4.152030 4.521932 2.750587 1.813905 4.094984 18 H 1.773406 2.644583 4.539814 4.510166 4.791337 19 O 3.568171 4.377941 4.625073 2.883085 5.470290 11 12 13 14 15 11 C 0.000000 12 H 3.401591 0.000000 13 H 2.161780 2.477022 0.000000 14 H 1.088794 4.300766 2.491021 0.000000 15 S 5.185215 5.052513 6.399105 6.153301 0.000000 16 O 5.126202 4.047068 5.851108 6.191971 1.687497 17 H 4.820107 2.603917 4.810230 5.886613 3.548843 18 H 4.012636 5.493601 5.856324 4.701637 2.416749 19 O 5.365388 5.148278 6.452972 6.295014 1.464038 16 17 18 19 16 O 0.000000 17 H 1.985180 0.000000 18 H 3.614982 4.939753 0.000000 19 O 2.581485 4.101868 2.877320 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 0.727481 -1.342923 -0.542607 2 6 0 -0.559207 -0.652492 -0.243947 3 6 0 -0.662690 0.741126 -0.100089 4 6 0 0.512614 1.678857 -0.171168 5 1 0 -1.646528 -2.524567 -0.235106 6 1 0 0.801140 -1.539400 -1.632182 7 6 0 -1.719095 -1.443543 -0.127062 8 6 0 -1.917714 1.319828 0.159977 9 1 0 0.744554 2.090052 0.835582 10 6 0 -3.059488 0.528739 0.272284 11 6 0 -2.958300 -0.860106 0.128760 12 1 0 -1.999673 2.400224 0.277445 13 1 0 -4.025354 0.988153 0.473176 14 1 0 -3.846479 -1.483392 0.218903 15 16 0 2.201753 -0.385886 -0.059452 16 8 0 1.707378 1.098129 -0.692648 17 1 0 0.330823 2.516431 -0.878267 18 1 0 0.770144 -2.332936 -0.046525 19 8 0 2.225336 -0.317792 1.402812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489555 0.7369110 0.6156147 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.374740332070 -2.537756481910 -1.025378062459 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 -1.056747169822 -1.233030364740 -0.460992395246 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 -1.252301779032 1.400525858921 -0.189141324285 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 0.968699855435 3.172579176344 -0.323459758251 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 -3.111487031931 -4.770739438641 -0.444286631719 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 1.513936017195 -2.909043556592 -3.084376390120 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 -3.248619098605 -2.727900284852 -0.240112641343 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 -3.623954958307 2.494112912156 0.302312504097 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 1.407003795041 3.949626221233 1.579021616369 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 -5.781594690207 0.999172787958 0.514541866009 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 -5.590376300310 -1.625365263564 0.243320548817 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 -3.778834579988 4.535765603995 0.524294811175 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 -7.606817064408 1.867339331892 0.894173900479 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 -7.268792186929 -2.803203722602 0.413667537922 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 S15 Shell 15 SPD 6 bf 39 - 47 4.160710514290 -0.729219722388 -0.112347407648 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 O16 Shell 16 SP 6 bf 48 - 51 3.226476893910 2.075163426628 -1.308915166050 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 H17 Shell 17 S 6 bf 52 - 52 0.625164747568 4.755365644979 -1.659683214562 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 H18 Shell 18 S 6 bf 53 - 53 1.455360895269 -4.408610765841 -0.087920017921 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 O19 Shell 19 SP 6 bf 54 - 57 4.205275610113 -0.600540151890 2.650930476890 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235718971 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\endo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081804505E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-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 0.02675 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 -- 0.19295 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 -0.01502 0.45341 -0.10455 2 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 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 0.08396 -0.08717 -0.40046 10 1PX 0.04687 -0.08878 0.12518 0.08307 -0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15987 0.14882 0.36716 -0.17336 -0.25601 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 0.01987 0.09968 -0.04913 0.11596 0.09272 18 6 H 1S 0.07418 0.03833 0.00240 0.19831 -0.03804 19 7 C 1S 0.05639 0.33993 -0.14652 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 -0.06840 -0.31485 -0.17528 24 1PX 0.02223 0.02263 0.05806 0.03070 -0.18253 25 1PY -0.01753 -0.12443 0.04704 0.02036 -0.03974 26 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 27 9 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 28 10 C 1S 0.02334 0.33004 -0.15134 -0.27939 0.21819 29 1PX 0.01520 0.11703 -0.02936 -0.05482 -0.04731 30 1PY -0.00478 -0.05084 0.03496 -0.03727 -0.14182 31 1PZ -0.00272 -0.02395 0.00790 0.00547 -0.00564 32 11 C 1S 0.02551 0.32918 -0.16871 -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 S 1S 0.57487 -0.13890 -0.09925 0.05087 0.06379 40 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 41 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 42 1PZ 0.20559 -0.10459 -0.20841 -0.14421 -0.06389 43 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 45 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31767 0.03095 0.63193 -0.07068 0.41989 49 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06524 50 1PY -0.10230 0.02504 0.02526 -0.06977 -0.07049 51 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02652 52 17 H 1S 0.04355 0.05945 0.13822 -0.08629 -0.11706 53 18 H 1S 0.08061 0.03206 -0.02512 0.19626 -0.03724 54 19 O 1S 0.47688 -0.21005 -0.35819 -0.24806 -0.06448 55 1PX -0.03154 -0.00182 -0.00813 -0.01972 0.00556 56 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 57 1PZ -0.27572 0.09663 0.13305 0.05800 0.00455 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 -0.26770 0.31418 -0.13782 0.06765 0.23355 2 1PX -0.10373 0.08410 0.19905 0.10284 0.03271 3 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14150 4 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 5 2 C 1S 0.09535 -0.20256 -0.15153 -0.24705 -0.13560 6 1PX -0.15681 0.17944 -0.01738 -0.10863 0.12457 7 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 8 1PZ 0.02589 -0.03970 0.03569 -0.00277 -0.04631 9 3 C 1S 0.03941 -0.16115 0.23355 -0.15098 0.17310 10 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 11 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 12 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00947 13 4 C 1S 0.26709 0.36172 0.00265 0.05394 -0.19461 14 1PX 0.02460 -0.00779 -0.20653 -0.02025 -0.03710 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 -0.13197 0.16029 -0.07217 0.05891 0.19157 19 7 C 1S 0.35181 -0.09060 -0.01114 0.33025 -0.15383 20 1PX -0.04390 -0.14615 -0.23183 -0.05534 -0.21922 21 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 22 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 23 8 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10953 24 1PX 0.13418 -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 0.11726 0.17864 0.01138 0.06189 -0.18265 28 10 C 1S -0.30405 0.20384 -0.20000 -0.18957 -0.19935 29 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 30 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 31 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03113 32 11 C 1S 0.15406 0.27755 0.24143 -0.07822 0.20996 33 1PX 0.10784 -0.12862 -0.00813 0.17035 -0.08509 34 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 35 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00199 36 12 H 1S -0.13636 -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 0.14996 -0.04159 0.18233 39 15 S 1S -0.23119 0.01717 0.36665 0.12662 -0.27000 40 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 41 1PY 0.01025 -0.18419 0.05591 -0.02318 -0.07843 42 1PZ 0.17816 -0.00169 -0.13376 -0.03988 -0.01459 43 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 44 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 45 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 46 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 48 16 O 1S -0.05572 -0.26186 -0.17246 0.02042 0.22709 49 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 50 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07393 51 1PZ 0.02176 0.01943 0.03768 0.00464 -0.16501 52 17 H 1S 0.12788 0.19484 -0.03883 0.07557 -0.08692 53 18 H 1S -0.10375 0.16850 -0.11298 0.09992 0.15518 54 19 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 55 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 56 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03443 57 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 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 0.01791 -0.00307 2 1PX 0.26114 -0.07567 -0.04925 0.19624 0.11318 3 1PY -0.07680 -0.21658 0.06355 -0.01977 -0.32535 4 1PZ 0.03159 -0.11413 0.04808 -0.26722 0.34343 5 2 C 1S -0.07657 -0.01900 0.00052 -0.19548 -0.12552 6 1PX -0.18178 -0.12658 0.15690 -0.07468 -0.06223 7 1PY 0.09913 -0.17461 0.06684 0.10951 -0.01085 8 1PZ 0.04978 -0.00044 0.07456 -0.06773 0.22041 9 3 C 1S -0.06729 -0.03193 -0.10512 0.08036 0.18428 10 1PX -0.19628 -0.14083 0.04781 0.17800 -0.01986 11 1PY -0.12915 0.14324 -0.14403 0.05270 0.08496 12 1PZ -0.01040 0.09718 0.15894 -0.07092 0.18054 13 4 C 1S 0.00092 0.08953 -0.00249 0.06089 -0.05578 14 1PX 0.22503 -0.08724 0.26019 -0.14963 0.02652 15 1PY 0.10789 0.25414 -0.12648 -0.19194 -0.25210 16 1PZ -0.15324 0.26935 0.39425 -0.01272 0.15435 17 5 H 1S -0.17130 -0.13570 -0.09588 0.14278 0.19517 18 6 H 1S 0.01092 0.12473 -0.00984 0.19540 -0.18400 19 7 C 1S -0.03038 -0.06286 -0.06210 0.15456 0.05207 20 1PX -0.06105 0.15240 -0.19291 -0.13838 0.11554 21 1PY 0.23951 0.17702 0.07156 -0.09981 -0.23130 22 1PZ 0.03573 -0.01009 0.08632 -0.03140 0.07381 23 8 C 1S -0.01017 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13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85441 39 15 S 1S 0.00000 0.00000 0.00000 1.83092 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04360 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76800 42 1PZ 0.00000 0.78725 43 1D 0 0.00000 0.00000 0.08237 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10134 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02243 47 1D-2 0.00000 0.03931 48 16 O 1S 0.00000 0.00000 1.86818 49 1PX 0.00000 0.00000 0.00000 1.47907 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52063 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70435 52 17 H 1S 0.00000 0.84476 53 18 H 1S 0.00000 0.00000 0.80709 54 19 O 1S 0.00000 0.00000 0.00000 1.88527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70570 57 1PZ 0.00000 1.32687 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 0.80515 19 7 C 1S 1.10918 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 0.85289 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 S 1S 1.83092 40 1PX 1.04360 41 1PY 0.76800 42 1PZ 0.78725 43 1D 0 0.08237 44 1D+1 0.10890 45 1D-1 0.10134 46 1D+2 0.02243 47 1D-2 0.03931 48 16 O 1S 1.86818 49 1PX 1.47907 50 1PY 1.52063 51 1PZ 1.70435 52 17 H 1S 0.84476 53 18 H 1S 0.80709 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606979 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 4.019482 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 0.805153 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 S 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142167 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852889 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 4.119032 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 S 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572227 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844764 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807095 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 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 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.691598 Mulliken charges: 1 1 C -0.606979 2 C 0.103073 3 C -0.092751 4 C -0.019482 5 H 0.152065 6 H 0.194847 7 C -0.201294 8 C -0.142167 9 H 0.147111 10 C -0.158013 11 C -0.119032 12 H 0.147644 13 H 0.149182 14 H 0.145595 15 S 1.215884 16 O -0.572227 17 H 0.155236 18 H 0.192905 19 O -0.691598 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 0.282866 7 C -0.049229 8 C 0.005477 10 C -0.008831 11 C 0.026562 15 S 1.215884 16 O -0.572227 19 O -0.691598 APT charges: 1 1 C -0.813891 2 C 0.192383 3 C -0.109764 4 C 0.083817 5 H 0.178507 6 H 0.200806 7 C -0.242763 8 C -0.124426 9 H 0.113398 10 C -0.241837 11 C -0.133485 12 H 0.170479 13 H 0.188373 14 H 0.180702 15 S 1.564303 16 O -0.781051 17 H 0.131765 18 H 0.217878 19 O -0.775178 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.395207 2 C 0.192383 3 C -0.109764 4 C 0.328979 7 C -0.064256 8 C 0.046053 10 C -0.053464 11 C 0.047216 15 S 1.564303 16 O -0.781051 19 O -0.775178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9275 Z= -2.6641 Tot= 3.1683 N-N= 3.431235718971D+02 E-N=-6.145781574859D+02 KE=-3.440770875626D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938735 2 O -1.103578 -1.089001 3 O -1.065813 -0.917315 4 O -1.003197 -0.996264 5 O -0.980780 -0.942759 6 O -0.920396 -0.884437 7 O -0.861071 -0.837725 8 O -0.810157 -0.726947 9 O -0.785168 -0.775380 10 O -0.706047 -0.673638 11 O -0.649436 -0.581849 12 O -0.616402 -0.549611 13 O -0.590190 -0.545397 14 O -0.587718 -0.554717 15 O -0.572347 -0.572009 16 O -0.545467 -0.494897 17 O -0.535347 -0.463343 18 O -0.526527 -0.505353 19 O -0.515158 -0.451701 20 O -0.487796 -0.437057 21 O -0.474578 -0.430445 22 O -0.468024 -0.415082 23 O -0.450906 -0.407460 24 O -0.445708 -0.378486 25 O -0.409661 -0.292052 26 O -0.396659 -0.290022 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272179 30 V 0.004053 -0.286048 31 V 0.005501 -0.279956 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127088 35 V 0.090081 -0.244026 36 V 0.111623 -0.130464 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208456 41 V 0.174441 -0.172411 42 V 0.178261 -0.223519 43 V 0.180069 -0.225857 44 V 0.185533 -0.201707 45 V 0.192954 -0.249393 46 V 0.200424 -0.249353 47 V 0.202209 -0.236717 48 V 0.206749 -0.196381 49 V 0.209258 -0.238104 50 V 0.210839 -0.180773 51 V 0.216917 -0.144847 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123000 56 V 0.233951 -0.106311 57 V 0.266726 -0.032246 Total kinetic energy from orbitals=-3.440770875626D+01 Exact polarizability: 119.843 0.606 102.519 -1.171 0.691 50.095 Approx polarizability: 87.923 -0.830 93.836 -2.988 0.627 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 --- -0.6669 -0.1363 -0.0924 0.7672 0.9531 2.7412 Low frequencies --- 28.0296 97.3001 141.4362 Diagonal vibrational polarizability: 183.5026054 48.6313522 58.5522918 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 -- 28.0289 97.3000 141.4362 Red. masses -- 4.1177 5.3536 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7001 9.0376 11.4366 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 0.07 0.31 -0.25 0.07 -0.17 0.08 -0.04 0.16 -0.14 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 -0.09 0.24 -0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 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 16 -0.03 0.00 0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 17 1 0.01 -0.11 -0.37 0.00 -0.03 0.04 0.10 0.19 0.50 18 1 0.01 -0.05 -0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 19 8 -0.25 -0.06 0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5563 254.8555 294.4450 Red. masses -- 3.1007 3.3826 7.3300 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3683 3.3204 19.5485 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 0.08 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 -0.11 0.22 -0.09 0.03 0.61 -0.26 0.04 -0.01 0.10 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 0.05 0.27 -0.20 0.03 -0.06 -0.02 0.29 -0.16 0.05 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 16 0.00 0.01 -0.02 0.04 -0.07 0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 -0.23 -0.18 -0.32 17 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 0.09 0.23 0.21 18 1 0.07 -0.05 -0.22 -0.05 -0.09 -0.61 -0.06 0.11 0.17 19 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 -0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 339.0009 393.0376 410.0778 Red. masses -- 5.8893 9.0082 2.4849 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3653 26.3158 12.1404 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 0.18 0.19 -0.08 0.12 -0.14 -0.10 -0.11 0.19 -0.05 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 -0.04 -0.27 0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 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 16 0.07 0.19 0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 17 1 -0.20 -0.02 0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 18 1 0.26 -0.04 -0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.18 19 8 0.02 -0.16 0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0810 454.8308 568.7195 Red. masses -- 6.2502 2.7001 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6882 1.4228 1.5906 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 0.19 -0.27 -0.01 -0.06 0.13 -0.04 0.16 -0.22 -0.09 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 -0.28 0.24 -0.08 -0.14 -0.09 0.07 0.14 0.18 -0.01 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 16 0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 -0.07 -0.01 0.05 0.01 0.06 -0.06 17 1 -0.16 -0.22 -0.25 0.02 0.08 0.07 0.02 0.15 0.03 18 1 0.08 -0.04 0.09 0.07 -0.10 -0.16 0.06 -0.21 -0.12 19 8 -0.09 0.07 -0.04 -0.01 0.01 -0.02 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.8534 639.2035 663.1253 Red. masses -- 6.2060 3.4257 5.8126 Frc consts -- 1.3778 0.8247 1.5059 IR Inten -- 36.0190 26.3922 68.1409 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 -0.05 0.06 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 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 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 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 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 18 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 0.17 -0.11 -0.20 19 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 747.0172 792.7554 828.0723 Red. masses -- 4.9327 1.2669 4.6033 Frc consts -- 1.6218 0.4691 1.8598 IR Inten -- 22.7605 47.7766 13.0751 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 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 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 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 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 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 18 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8650 873.4656 897.5150 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3238 16.6378 10.1611 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 0.38 0.47 0.02 0.22 -0.38 -0.02 0.12 0.18 0.01 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 0.04 0.00 0.00 0.12 0.08 -0.01 0.04 0.19 -0.05 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 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 -0.02 17 1 0.05 0.04 0.01 0.16 0.12 0.01 -0.11 -0.19 -0.12 18 1 0.02 -0.33 -0.40 0.43 0.16 0.22 -0.12 -0.10 -0.11 19 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8707 971.1857 984.4316 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2870 8.7474 0.4751 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 -0.17 -0.10 -0.02 0.04 0.01 0.00 -0.06 -0.02 -0.01 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 0.05 0.35 -0.08 0.01 0.38 -0.08 -0.01 0.14 -0.03 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 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 0.01 -0.01 17 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 -0.03 -0.12 -0.09 18 1 0.15 0.04 0.05 -0.01 -0.01 0.00 0.06 0.00 0.00 19 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1058.0361 1070.2471 1092.8924 Red. masses -- 2.3516 5.3000 1.7019 Frc consts -- 1.5510 3.5768 1.1977 IR Inten -- 96.2962 123.8227 39.5277 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 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 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 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 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 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.01 0.00 17 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 18 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 19 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 28 29 30 A A A Frequencies -- 1114.6197 1151.5144 1155.3861 Red. masses -- 5.7569 1.2213 1.3543 Frc consts -- 4.2140 0.9541 1.0652 IR Inten -- 37.0749 4.8380 4.0755 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 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 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 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -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 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 18 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5008 1204.4528 1234.9955 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2285 39.4324 44.1232 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 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 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 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 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 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 18 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7042 1245.3298 1275.7717 Red. masses -- 1.1665 1.2192 1.4383 Frc consts -- 1.0614 1.1141 1.3792 IR Inten -- 19.0994 4.0899 45.9097 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 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 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 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1393 1304.3048 1347.7599 Red. masses -- 2.0712 1.3131 4.2125 Frc consts -- 2.0061 1.3162 4.5084 IR Inten -- 32.6901 16.5609 1.8420 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 0.00 0.10 -0.04 -0.12 0.02 -0.02 0.07 0.00 0.04 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 0.06 0.01 -0.03 0.50 -0.07 -0.09 0.14 -0.09 -0.01 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 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 17 1 0.09 -0.04 -0.02 0.52 -0.05 -0.20 0.14 -0.07 -0.09 18 1 0.09 0.01 0.09 -0.18 0.00 0.04 0.13 0.03 -0.03 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.9096 1535.4712 1645.0464 Red. masses -- 4.6877 4.9086 10.4020 Frc consts -- 6.0327 6.8185 16.5853 IR Inten -- 18.4570 35.5805 0.9588 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 -0.03 -0.04 0.00 0.07 -0.03 0.01 0.07 0.01 0.00 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 0.06 -0.04 0.01 0.08 0.06 -0.04 0.08 0.05 -0.06 10 6 -0.17 -0.17 0.01 -0.04 0.22 0.03 -0.26 -0.41 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 -0.17 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 16 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 1 0.07 -0.02 -0.05 0.11 0.05 0.02 0.12 0.04 0.03 18 1 -0.12 0.00 0.00 0.09 -0.02 -0.03 0.20 -0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6029 2647.8600 2663.4603 Red. masses -- 10.6802 1.0840 1.0861 Frc consts -- 17.0819 4.4779 4.5395 IR Inten -- 16.6805 51.2356 102.3071 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 -0.35 -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 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 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 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 10 6 0.16 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5601 2732.0781 2747.7521 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7578 IR Inten -- 65.5848 102.8505 26.3488 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 0.00 -0.03 -0.05 0.11 0.67 0.00 0.00 0.03 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 -0.12 -0.20 -0.52 -0.01 -0.01 -0.02 0.00 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 -0.62 0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 18 1 0.00 -0.03 0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4849 2757.7698 2767.2990 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0323 205.8624 130.6703 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 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -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 0.62 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 16 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 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.822512449.062632931.60834 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) 85.03476 (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) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.09 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.84 1572.43 1603.69 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 3832.12 3901.33 3930.85 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 0.136613D-45 -45.864507 -105.606931 Total V=0 0.292637D+17 16.466329 37.915123 Vib (Bot) 0.181545D-59 -59.741015 -137.558770 Vib (Bot) 1 0.738764D+01 0.868505 1.999808 Vib (Bot) 2 0.211031D+01 0.324347 0.746836 Vib (Bot) 3 0.143709D+01 0.157484 0.362621 Vib (Bot) 4 0.874895D+00 -0.058044 -0.133651 Vib (Bot) 5 0.764038D+00 -0.116885 -0.269138 Vib (Bot) 6 0.647887D+00 -0.188501 -0.434039 Vib (Bot) 7 0.548088D+00 -0.261150 -0.601320 Vib (Bot) 8 0.455783D+00 -0.341242 -0.785738 Vib (Bot) 9 0.431411D+00 -0.365109 -0.840695 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375553D+00 -0.425328 -0.979355 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239778D+00 -0.620191 -1.428042 Vib (V=0) 0.388885D+03 2.589822 5.963284 Vib (V=0) 1 0.790454D+01 0.897876 2.067437 Vib (V=0) 2 0.266874D+01 0.426306 0.981605 Vib (V=0) 3 0.202159D+01 0.305693 0.703883 Vib (V=0) 4 0.150769D+01 0.178312 0.410580 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131839D+01 0.120043 0.276409 Vib (V=0) 7 0.124189D+01 0.094083 0.216634 Vib (V=0) 8 0.117656D+01 0.070615 0.162598 Vib (V=0) 9 0.116039D+01 0.064604 0.148756 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 0.053087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017491 -0.000014347 0.000025888 2 6 -0.000024925 0.000036014 -0.000014629 3 6 -0.000034495 -0.000047386 0.000017554 4 6 0.000007417 0.000040652 -0.000009590 5 1 -0.000011816 -0.000002804 -0.000004345 6 1 0.000004549 0.000006528 -0.000006956 7 6 0.000069955 -0.000014676 -0.000009157 8 6 0.000057949 0.000010377 -0.000008617 9 1 -0.000000171 -0.000014548 0.000009115 10 6 -0.000017349 0.000054868 -0.000022154 11 6 -0.000033587 -0.000042711 0.000031628 12 1 -0.000006672 -0.000001884 0.000004424 13 1 0.000003867 -0.000006534 0.000005869 14 1 0.000006345 0.000002850 -0.000005986 15 16 0.000001462 0.000048407 -0.000029082 16 8 -0.000034012 -0.000054347 -0.000019968 17 1 0.000000521 -0.000016904 0.000001979 18 1 -0.000010469 0.000005013 -0.000004835 19 8 0.000003941 0.000011433 0.000038863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069955 RMS 0.000025120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056833 RMS 0.000012060 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 0.52487 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 70.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072824 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 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R2 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R3 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R4 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 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 2.10127 -0.00001 0.00000 -0.00004 -0.00004 2.10124 R10 2.69685 0.00001 0.00000 0.00005 0.00005 2.69690 R11 2.09970 -0.00001 0.00000 -0.00007 -0.00007 2.09963 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 2.63350 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R15 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R16 2.64543 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 3.18891 -0.00006 0.00000 -0.00043 -0.00043 3.18848 R20 2.76663 -0.00004 0.00000 -0.00010 -0.00010 2.76654 A1 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A2 1.98436 0.00000 0.00000 -0.00011 -0.00011 1.98425 A3 1.93625 0.00001 0.00000 0.00020 0.00020 1.93645 A4 1.87501 0.00000 0.00000 0.00002 0.00002 1.87503 A5 1.85338 0.00000 0.00000 0.00014 0.00014 1.85352 A6 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A7 2.14557 -0.00001 0.00000 -0.00009 -0.00009 2.14548 A8 2.05699 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A10 2.15994 0.00000 0.00000 0.00012 0.00012 2.16006 A11 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A12 2.03667 -0.00001 0.00000 -0.00016 -0.00016 2.03651 A13 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A14 2.00142 0.00000 0.00000 0.00016 0.00016 2.00157 A15 1.95187 0.00000 0.00000 -0.00003 -0.00003 1.95183 A16 1.88251 0.00000 0.00000 -0.00017 -0.00017 1.88234 A17 1.90874 0.00001 0.00000 0.00023 0.00023 1.90897 A18 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 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 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A32 1.87777 -0.00001 0.00000 -0.00010 -0.00010 1.87767 A33 1.91621 0.00000 0.00000 0.00017 0.00017 1.91639 A34 2.05557 0.00001 0.00000 0.00045 0.00045 2.05603 D1 -1.69558 0.00000 0.00000 0.00135 0.00135 -1.69423 D2 1.42576 0.00000 0.00000 0.00104 0.00104 1.42680 D3 0.40338 0.00000 0.00000 0.00123 0.00123 0.40462 D4 -2.75847 0.00000 0.00000 0.00093 0.00093 -2.75754 D5 2.54608 0.00000 0.00000 0.00111 0.00111 2.54719 D6 -0.61577 -0.00001 0.00000 0.00081 0.00081 -0.61497 D7 -0.79613 0.00000 0.00000 -0.00034 -0.00034 -0.79646 D8 1.18407 0.00000 0.00000 -0.00012 -0.00012 1.18395 D9 1.32445 0.00000 0.00000 -0.00051 -0.00051 1.32395 D10 -2.97854 0.00000 0.00000 -0.00029 -0.00029 -2.97883 D11 -2.96092 0.00000 0.00000 -0.00041 -0.00041 -2.96132 D12 -0.98072 0.00000 0.00000 -0.00019 -0.00019 -0.98091 D13 -0.04798 -0.00001 0.00000 -0.00104 -0.00104 -0.04902 D14 3.12337 -0.00001 0.00000 -0.00097 -0.00097 3.12240 D15 3.11414 -0.00001 0.00000 -0.00073 -0.00073 3.11340 D16 0.00230 -0.00001 0.00000 -0.00066 -0.00066 0.00164 D17 0.02186 0.00001 0.00000 0.00084 0.00084 0.02270 D18 -3.12274 0.00001 0.00000 0.00078 0.00078 -3.12195 D19 -3.13921 0.00001 0.00000 0.00054 0.00054 -3.13867 D20 -0.00062 0.00001 0.00000 0.00049 0.00049 -0.00014 D21 -1.89689 0.00000 0.00000 -0.00013 -0.00013 -1.89702 D22 0.23520 0.00000 0.00000 -0.00036 -0.00036 0.23484 D23 2.25537 0.00000 0.00000 -0.00029 -0.00029 2.25507 D24 1.21573 0.00001 0.00000 -0.00020 -0.00020 1.21553 D25 -2.93537 0.00000 0.00000 -0.00043 -0.00043 -2.93580 D26 -0.91520 0.00000 0.00000 -0.00037 -0.00037 -0.91557 D27 -0.00366 0.00000 0.00000 0.00036 0.00036 -0.00330 D28 3.13572 0.00000 0.00000 0.00034 0.00034 3.13606 D29 -3.11756 0.00000 0.00000 0.00043 0.00043 -3.11714 D30 0.02182 0.00000 0.00000 0.00040 0.00040 0.02222 D31 -0.84879 0.00001 0.00000 0.00122 0.00122 -0.84757 D32 1.30827 0.00000 0.00000 0.00101 0.00101 1.30928 D33 -2.96406 0.00001 0.00000 0.00119 0.00119 -2.96288 D34 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00024 D35 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D36 3.13883 0.00000 0.00000 -0.00006 -0.00006 3.13877 D37 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AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 19:49:47 2018.