Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15116. 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 14-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_ products_initial_PM6_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.96815 -0.84413 0.13506 C -1.73054 -1.4327 -0.11208 C -0.57232 -0.65545 -0.24647 C -0.66541 0.73914 -0.11764 C -1.91212 1.32243 0.13687 C -3.05978 0.54343 0.25906 H 0.87609 -1.48758 -1.64106 H -3.85441 -1.46466 0.2338 H -1.65529 -2.51388 -0.20425 C 0.73771 -1.34188 -0.56183 C 0.55524 1.63438 -0.16604 H -1.98066 2.40359 0.24065 H -4.01933 1.01568 0.45051 H 0.82293 1.95385 0.84945 O 2.12933 0.23553 1.44419 S 1.76198 0.17029 -0.0649 O 2.53057 0.62027 -1.26127 H 0.80511 -2.32128 -0.07621 H 0.36408 2.5293 -0.76533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3961 estimate D2E/DX2 ! ! R3 R(1,8) 1.0864 estimate D2E/DX2 ! ! R4 R(2,3) 1.4013 estimate D2E/DX2 ! ! R5 R(2,9) 1.0877 estimate D2E/DX2 ! ! R6 R(3,4) 1.4036 estimate D2E/DX2 ! ! R7 R(3,10) 1.5122 estimate D2E/DX2 ! ! R8 R(4,5) 1.3997 estimate D2E/DX2 ! ! R9 R(4,11) 1.5145 estimate D2E/DX2 ! ! R10 R(5,6) 1.3924 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0865 estimate D2E/DX2 ! ! R13 R(7,10) 1.0978 estimate D2E/DX2 ! ! R14 R(10,16) 1.8928 estimate D2E/DX2 ! ! R15 R(10,18) 1.0953 estimate D2E/DX2 ! ! R16 R(11,14) 1.0977 estimate D2E/DX2 ! ! R17 R(11,16) 1.9 estimate D2E/DX2 ! ! R18 R(11,19) 1.0939 estimate D2E/DX2 ! ! R19 R(15,16) 1.5545 estimate D2E/DX2 ! ! R20 R(16,17) 1.4915 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.6149 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9824 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.4023 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1422 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7777 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.08 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1745 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.9634 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.8432 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3267 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.0674 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.5116 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1263 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.1708 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.703 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6126 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.3727 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0146 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.9909 estimate D2E/DX2 ! ! A20 A(3,10,16) 92.946 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.5151 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.2126 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.0263 estimate D2E/DX2 ! ! A24 A(16,10,18) 124.3812 estimate D2E/DX2 ! ! A25 A(4,11,14) 109.8166 estimate D2E/DX2 ! ! A26 A(4,11,16) 93.1354 estimate D2E/DX2 ! ! A27 A(4,11,19) 111.1158 estimate D2E/DX2 ! ! A28 A(14,11,16) 91.1538 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.1401 estimate D2E/DX2 ! ! A30 A(16,11,19) 140.4056 estimate D2E/DX2 ! ! A31 A(10,16,11) 104.9485 estimate D2E/DX2 ! ! A32 A(10,16,15) 114.5988 estimate D2E/DX2 ! ! A33 A(10,16,17) 108.0168 estimate D2E/DX2 ! ! A34 A(11,16,15) 99.7544 estimate D2E/DX2 ! ! A35 A(11,16,17) 92.9873 estimate D2E/DX2 ! ! A36 A(15,16,17) 130.1099 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3553 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.6963 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8674 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.081 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1296 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9144 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6467 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.3092 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.5393 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.906 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5119 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.0428 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.2388 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.1778 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.16 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.4234 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 86.0083 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -164.094 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -35.1853 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -92.3938 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 17.5039 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 146.4126 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.2415 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.7331 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -176.7859 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 3.1886 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -102.8951 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -10.5354 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 137.5063 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 73.5496 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 165.9094 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -46.049 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4287 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.6153 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.5457 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4103 estimate D2E/DX2 ! ! D37 D(3,10,16,11) -20.7757 estimate D2E/DX2 ! ! D38 D(3,10,16,15) 87.5907 estimate D2E/DX2 ! ! D39 D(3,10,16,17) -119.0293 estimate D2E/DX2 ! ! D40 D(7,10,16,11) 93.3336 estimate D2E/DX2 ! ! D41 D(7,10,16,15) -158.3 estimate D2E/DX2 ! ! D42 D(7,10,16,17) -4.9201 estimate D2E/DX2 ! ! D43 D(18,10,16,11) -139.4728 estimate D2E/DX2 ! ! D44 D(18,10,16,15) -31.1064 estimate D2E/DX2 ! ! D45 D(18,10,16,17) 122.2735 estimate D2E/DX2 ! ! D46 D(4,11,16,10) 18.6437 estimate D2E/DX2 ! ! D47 D(4,11,16,15) -100.2417 estimate D2E/DX2 ! ! D48 D(4,11,16,17) 128.1857 estimate D2E/DX2 ! ! D49 D(14,11,16,10) 128.5627 estimate D2E/DX2 ! ! D50 D(14,11,16,15) 9.6772 estimate D2E/DX2 ! ! D51 D(14,11,16,17) -121.8953 estimate D2E/DX2 ! ! D52 D(19,11,16,10) -110.5773 estimate D2E/DX2 ! ! D53 D(19,11,16,15) 130.5372 estimate D2E/DX2 ! ! D54 D(19,11,16,17) -1.0353 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968145 -0.844127 0.135058 2 6 0 -1.730535 -1.432695 -0.112084 3 6 0 -0.572316 -0.655452 -0.246474 4 6 0 -0.665407 0.739140 -0.117639 5 6 0 -1.912117 1.322427 0.136866 6 6 0 -3.059777 0.543429 0.259064 7 1 0 0.876093 -1.487576 -1.641062 8 1 0 -3.854414 -1.464661 0.233799 9 1 0 -1.655294 -2.513882 -0.204248 10 6 0 0.737713 -1.341879 -0.561829 11 6 0 0.555239 1.634382 -0.166043 12 1 0 -1.980660 2.403594 0.240646 13 1 0 -4.019333 1.015678 0.450510 14 1 0 0.822927 1.953853 0.849450 15 8 0 2.129327 0.235530 1.444194 16 16 0 1.761977 0.170294 -0.064901 17 8 0 2.530567 0.620268 -1.261272 18 1 0 0.805105 -2.321279 -0.076212 19 1 0 0.364075 2.529300 -0.765328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392541 0.000000 3 C 2.433344 1.401299 0.000000 4 C 2.805921 2.418966 1.403621 0.000000 5 C 2.410219 2.772300 2.419509 1.399744 0.000000 6 C 1.396097 2.410332 2.807195 2.431710 1.392442 7 H 4.283316 3.022465 2.176050 3.107299 4.339500 8 H 1.086409 2.152096 3.414330 3.892302 3.398496 9 H 2.150997 1.087714 2.151369 3.401401 3.859998 10 C 3.803524 2.510531 1.512219 2.548861 3.822081 11 C 4.318322 3.825524 2.553662 1.514522 2.505377 12 H 3.396169 3.860582 3.402717 2.151433 1.088297 13 H 2.159486 3.398476 3.893634 3.412929 2.152400 14 H 4.765635 4.348957 3.155349 2.150797 2.896021 15 O 5.372496 4.483694 3.309242 3.240908 4.384487 16 S 4.841806 3.843103 2.482690 2.493704 3.855786 17 O 5.859182 4.867471 3.505019 3.396509 4.710123 18 H 4.057589 2.687069 2.168238 3.395628 4.550307 19 H 4.826427 4.528965 3.359864 2.164257 2.729752 6 7 8 9 10 6 C 0.000000 7 H 4.819391 0.000000 8 H 2.159748 5.088548 0.000000 9 H 3.396230 3.086367 2.475657 0.000000 10 C 4.318470 1.097780 4.662159 2.688482 0.000000 11 C 3.799899 3.467744 5.404533 4.700639 3.008001 12 H 2.150592 5.181029 4.298185 4.948269 4.697029 13 H 1.086471 5.882699 2.495244 4.298277 5.404849 14 H 4.172918 4.248401 5.826044 5.216562 3.586198 15 O 5.331617 3.749466 6.337260 4.959837 2.906705 16 S 4.847009 2.453081 5.857145 4.347638 1.892808 17 O 5.793899 2.706386 6.881144 5.334944 2.748375 18 H 4.822476 1.774501 4.747738 2.471245 1.095258 19 H 4.088499 4.142990 5.894542 5.461350 3.894489 11 12 13 14 15 11 C 0.000000 12 H 2.681020 0.000000 13 H 4.657214 2.475185 0.000000 14 H 1.097700 2.903964 4.948415 0.000000 15 O 2.650925 4.800107 6.277106 2.238981 0.000000 16 S 1.900000 4.369018 5.865481 2.213354 1.554532 17 O 2.475858 5.078108 6.781426 3.024836 2.761986 18 H 3.964563 5.494116 5.889645 4.374234 3.256143 19 H 1.093876 2.554519 4.794119 1.774596 3.641358 16 17 18 19 16 S 0.000000 17 O 1.491479 0.000000 18 H 2.669020 3.610302 0.000000 19 H 2.830130 2.929855 4.919096 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 3.046272 0.632650 0.111848 2 6 0 1.864945 1.363516 0.014527 3 6 0 0.627518 0.723888 -0.138084 4 6 0 0.582878 -0.678344 -0.181711 5 6 0 1.774162 -1.405784 -0.077038 6 6 0 3.000663 -0.761893 0.064362 7 1 0 -0.796252 1.858186 -1.330326 8 1 0 3.995599 1.148070 0.227627 9 1 0 1.896894 2.449961 0.056190 10 6 0 -0.619126 1.566834 -0.286841 11 6 0 -0.724361 -1.439199 -0.259190 12 1 0 1.736150 -2.493011 -0.106768 13 1 0 3.914933 -1.344251 0.137761 14 1 0 -0.971746 -1.855237 0.726030 15 8 0 -2.062401 -0.106704 1.601324 16 16 0 -1.767201 0.110049 0.090548 17 8 0 -2.637659 -0.111773 -1.100086 18 1 0 -0.560597 2.480172 0.314805 19 1 0 -0.656993 -2.266862 -0.971229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2437195 0.7171883 0.6345930 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.756619692663 1.195535538198 0.211361673463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.524234563332 2.576671068457 0.027451323590 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 1.185836834624 1.367949795042 -0.260940355787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.101479954350 -1.281885092531 -0.343383274534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.352680635061 -2.656546583759 -0.145581348094 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.670431165704 -1.439769016522 0.121626477957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.504698658712 3.511462917230 -2.513951128341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.550588693789 2.169537394744 0.430153324488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.584609267533 4.629755791783 0.106184482504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.169978159065 2.960886725119 -0.542050638834 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 -1.368844530705 -2.719692188380 -0.489797548499 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 3.280848005759 -4.711107145517 -0.201762396828 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 7.398152084830 -2.540265421473 0.260330389512 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 -1.836334452513 -3.505890593152 1.371997451635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.897372205629 -0.201640487701 3.026063959216 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.339525877355 0.207962092503 0.171110610418 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.984452975951 -0.211220120031 -2.078861283895 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.059374158818 4.686845218953 0.594895891078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.241536227322 -4.283748254497 -1.835357038879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6399367162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.227554840072E-01 A.U. after 23 cycles NFock= 22 Conv=0.35D-08 -V/T= 0.9993 ********************************************************************** 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 -- -1.14856 -1.10967 -1.02736 -1.01215 -0.99799 Alpha occ. eigenvalues -- -0.91248 -0.87653 -0.80143 -0.75316 -0.73161 Alpha occ. eigenvalues -- -0.64496 -0.60332 -0.59176 -0.58713 -0.56488 Alpha occ. eigenvalues -- -0.54314 -0.53763 -0.53614 -0.52645 -0.49763 Alpha occ. eigenvalues -- -0.47984 -0.47190 -0.46112 -0.42291 -0.41668 Alpha occ. eigenvalues -- -0.41396 -0.38121 -0.37292 -0.36090 Alpha virt. eigenvalues -- -0.02982 -0.00972 -0.00735 0.05432 0.07601 Alpha virt. eigenvalues -- 0.08651 0.10119 0.11768 0.12092 0.13797 Alpha virt. eigenvalues -- 0.15758 0.16125 0.16516 0.16898 0.17205 Alpha virt. eigenvalues -- 0.18772 0.19152 0.19590 0.19928 0.20865 Alpha virt. eigenvalues -- 0.21103 0.21335 0.22583 0.25690 0.26301 Alpha virt. eigenvalues -- 0.26731 0.27515 0.29191 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14856 -1.10967 -1.02736 -1.01215 -0.99799 1 1 C 1S 0.14540 -0.32640 0.21748 0.12410 -0.30946 2 1PX -0.06580 0.10195 -0.01181 0.03916 0.05588 3 1PY -0.02604 0.05712 -0.04936 -0.10895 -0.05718 4 1PZ -0.00731 0.01214 -0.00318 0.00128 0.00375 5 2 C 1S 0.19510 -0.30778 0.06128 -0.17473 -0.33923 6 1PX -0.04613 -0.01677 0.10224 0.14339 -0.05614 7 1PY -0.07410 0.11256 -0.03061 -0.02572 0.01091 8 1PZ -0.00633 0.00242 0.00706 0.01661 -0.00590 9 3 C 1S 0.34765 -0.22501 -0.16810 -0.35357 -0.05262 10 1PX -0.02535 -0.14389 0.09687 0.06397 -0.08832 11 1PY -0.06485 0.03968 0.01804 -0.10702 -0.19323 12 1PZ 0.00155 -0.01163 -0.00174 0.01508 -0.01748 13 4 C 1S 0.34656 -0.20984 -0.14755 0.00634 0.39042 14 1PX -0.02235 -0.14950 0.09123 0.07196 -0.02059 15 1PY 0.06601 -0.03999 -0.03794 -0.16119 -0.12707 16 1PZ 0.01258 -0.01220 -0.00901 0.01433 -0.00095 17 5 C 1S 0.19309 -0.29456 0.07929 0.26003 0.29127 18 1PX -0.04133 -0.02868 0.09866 0.06303 -0.13491 19 1PY 0.07751 -0.11160 0.02340 0.01690 -0.00335 20 1PZ 0.00015 -0.00512 0.00718 0.00936 -0.01316 21 6 C 1S 0.14494 -0.32349 0.22360 0.28903 -0.04612 22 1PX -0.06349 0.09533 -0.01195 -0.04475 -0.07674 23 1PY 0.03111 -0.06666 0.04578 -0.01179 -0.13372 24 1PZ -0.00502 0.00772 -0.00052 -0.00420 -0.01157 25 7 H 1S 0.09612 0.02065 -0.04556 -0.16335 -0.04161 26 8 H 1S 0.03664 -0.09670 0.08259 0.04762 -0.13025 27 9 H 1S 0.05871 -0.08995 0.01346 -0.09255 -0.15099 28 10 C 1S 0.25086 0.04056 -0.16292 -0.37106 -0.10894 29 1PX 0.01474 -0.07945 -0.05156 -0.09976 -0.01761 30 1PY -0.10587 -0.02571 0.03787 0.03142 -0.02689 31 1PZ 0.01316 -0.00049 -0.03258 0.01643 -0.02048 32 11 C 1S 0.25466 0.07191 -0.13166 0.07741 0.31124 33 1PX 0.01347 -0.08088 -0.05135 -0.00844 0.12487 34 1PY 0.10715 0.03614 -0.02924 -0.02551 0.01799 35 1PZ 0.03159 0.01186 -0.04393 0.03375 0.00308 36 12 H 1S 0.05746 -0.08318 0.02196 0.10909 0.13853 37 13 H 1S 0.03648 -0.09570 0.08511 0.11643 -0.01746 38 14 H 1S 0.11387 0.04094 -0.07459 0.06635 0.11939 39 15 O 1S 0.17924 0.16799 -0.37936 0.46777 -0.36690 40 1PX 0.03552 0.01379 -0.06035 0.02380 -0.01178 41 1PY 0.01202 0.01128 -0.02225 0.01029 -0.03908 42 1PZ -0.14167 -0.12302 0.11866 -0.16944 0.12879 43 16 S 1S 0.49615 0.39036 0.00678 0.11930 -0.12567 44 1PX 0.01968 -0.09411 -0.19662 -0.09876 0.08309 45 1PY -0.03239 -0.03571 -0.01609 -0.10713 -0.06079 46 1PZ -0.04181 -0.05076 -0.33448 0.22085 -0.15818 47 1D 0 0.02320 0.03291 0.00570 0.04451 -0.03681 48 1D+1 0.01657 0.02501 0.06467 -0.01307 0.00900 49 1D-1 0.00097 0.00313 0.01951 -0.00627 0.00939 50 1D+2 0.00898 0.00766 0.01676 -0.00219 0.00013 51 1D-2 0.00532 0.00543 0.00633 -0.01235 -0.01379 52 17 O 1S 0.26776 0.32875 0.59754 -0.05802 0.02310 53 1PX 0.11653 0.10643 0.11216 -0.02491 0.01551 54 1PY 0.02461 0.02656 0.04002 -0.02303 -0.01465 55 1PZ 0.14405 0.15559 0.15659 0.02493 -0.02564 56 18 H 1S 0.08046 0.00391 -0.06819 -0.15494 -0.06935 57 19 H 1S 0.07456 0.01352 -0.03702 0.03568 0.13846 6 7 8 9 10 O O O O O Eigenvalues -- -0.91248 -0.87653 -0.80143 -0.75316 -0.73161 1 1 C 1S -0.15720 0.34380 0.07626 0.26231 -0.07554 2 1PX 0.09519 0.13427 0.09856 0.05068 -0.12829 3 1PY -0.20804 -0.06978 -0.19007 0.18042 0.09844 4 1PZ 0.00267 0.01209 0.00427 0.00950 -0.00616 5 2 C 1S -0.32119 -0.11382 -0.28451 -0.10021 0.12822 6 1PX -0.09201 0.19787 -0.03232 0.31436 0.04911 7 1PY 0.01787 0.01805 -0.18982 -0.02566 0.02029 8 1PZ -0.01073 0.02207 -0.00812 0.02808 0.01653 9 3 C 1S -0.01101 -0.20491 0.21494 -0.22581 -0.07254 10 1PX -0.19719 -0.18054 -0.08023 -0.10736 0.07759 11 1PY 0.08000 0.04057 -0.32053 -0.17116 -0.02951 12 1PZ -0.02633 -0.01501 -0.01056 -0.02871 0.04109 13 4 C 1S -0.13619 -0.12276 0.17508 0.23479 -0.09609 14 1PX 0.11832 -0.25310 -0.05544 0.14072 0.07039 15 1PY 0.01736 -0.08455 0.34703 -0.12842 0.03550 16 1PZ -0.00024 -0.01258 0.00352 -0.00806 0.03059 17 5 C 1S 0.25377 -0.21903 -0.29064 0.10554 0.11468 18 1PX 0.19483 0.08665 0.01271 -0.31167 0.07803 19 1PY -0.00566 -0.03292 0.18493 0.02982 -0.02476 20 1PZ 0.01664 0.01178 0.00591 -0.03694 0.01521 21 6 C 1S 0.34020 0.20662 0.09928 -0.28192 -0.04856 22 1PX -0.03965 0.16691 0.11345 -0.07264 -0.12658 23 1PY -0.14156 0.15358 0.16630 0.18315 -0.10706 24 1PZ -0.00900 0.02249 0.01618 -0.00376 -0.01271 25 7 H 1S 0.19810 0.09412 -0.12536 0.13421 -0.11716 26 8 H 1S -0.07823 0.20306 0.03142 0.19792 -0.07511 27 9 H 1S -0.13449 -0.03499 -0.24317 -0.05373 0.06884 28 10 C 1S 0.41730 0.18578 -0.19024 0.17890 -0.14643 29 1PX -0.03194 -0.07412 0.01436 -0.19829 -0.15435 30 1PY 0.01483 -0.00919 -0.19013 0.05449 -0.17456 31 1PZ -0.01204 -0.01391 0.01367 -0.04298 0.06175 32 11 C 1S -0.29792 0.36295 -0.19677 -0.22843 -0.12873 33 1PX -0.02291 -0.03560 0.00463 0.16438 -0.13015 34 1PY 0.00486 0.00666 0.16191 0.06079 0.14312 35 1PZ -0.02679 0.03118 -0.00285 -0.04597 0.04484 36 12 H 1S 0.11217 -0.07870 -0.24085 0.03572 0.06212 37 13 H 1S 0.17588 0.12730 0.04797 -0.22434 -0.05293 38 14 H 1S -0.14719 0.17779 -0.13051 -0.16775 -0.05677 39 15 O 1S 0.00768 -0.26467 -0.02106 0.02876 -0.43099 40 1PX 0.00073 0.03508 0.00918 -0.01242 0.05474 41 1PY 0.04390 -0.02252 0.01138 0.06743 0.04633 42 1PZ -0.00597 0.02031 -0.00836 0.00196 -0.21469 43 16 S 1S 0.06084 0.09489 0.03581 0.03867 0.43770 44 1PX 0.02647 0.18298 0.03657 -0.01451 0.06419 45 1PY 0.18113 -0.02110 0.00716 0.19226 0.04670 46 1PZ 0.00600 -0.04670 -0.00343 -0.00273 0.00818 47 1D 0 -0.00211 -0.04226 0.00025 0.00592 -0.00892 48 1D+1 -0.00642 -0.01738 -0.00081 -0.00211 -0.00605 49 1D-1 -0.00898 -0.00039 0.00173 -0.00901 -0.00044 50 1D+2 -0.00252 -0.01819 0.01320 0.00247 -0.00754 51 1D-2 0.02561 -0.00993 0.00039 0.01753 0.00001 52 17 O 1S -0.05653 -0.24810 -0.00780 -0.01163 -0.42196 53 1PX -0.00001 0.03151 0.01056 -0.00250 0.13524 54 1PY 0.04506 -0.01734 0.00502 0.07824 0.04189 55 1PZ -0.00812 -0.03406 0.00372 0.00119 0.16854 56 18 H 1S 0.18945 0.07298 -0.17647 0.09062 -0.13592 57 19 H 1S -0.12810 0.15104 -0.15894 -0.11236 -0.13646 11 12 13 14 15 O O O O O Eigenvalues -- -0.64496 -0.60332 -0.59176 -0.58713 -0.56488 1 1 C 1S -0.03449 0.02862 -0.14281 -0.12636 -0.00288 2 1PX -0.27078 0.28744 0.00766 -0.15724 -0.19687 3 1PY -0.24045 -0.15849 -0.11223 0.01562 -0.06134 4 1PZ -0.03775 0.05882 -0.05187 0.03865 0.01754 5 2 C 1S -0.05220 -0.06364 0.13405 0.10153 0.03798 6 1PX -0.06131 -0.28888 -0.10556 0.13698 0.06131 7 1PY -0.29610 0.04692 0.18945 0.21245 -0.07400 8 1PZ -0.02152 0.03700 -0.08327 0.10991 0.08306 9 3 C 1S -0.08847 0.07273 -0.09903 -0.19637 -0.00552 10 1PX 0.22686 0.10025 0.19399 -0.00958 -0.08972 11 1PY 0.00995 0.17291 -0.03693 -0.16310 0.04097 12 1PZ 0.01170 0.15135 -0.13251 0.16040 0.13562 13 4 C 1S -0.07533 0.07342 0.17981 0.16632 -0.04961 14 1PX 0.18011 0.13769 -0.03344 -0.13205 -0.10792 15 1PY -0.02686 -0.17525 -0.10886 0.01104 -0.06024 16 1PZ 0.01773 0.09451 -0.16868 0.15269 -0.02679 17 5 C 1S -0.07769 -0.00955 -0.15030 -0.09669 -0.04266 18 1PX -0.02426 -0.30474 -0.12081 0.07333 0.06928 19 1PY 0.30136 -0.02385 0.12502 0.22457 -0.01271 20 1PZ 0.00594 0.01145 -0.09481 0.09951 0.00336 21 6 C 1S -0.00996 -0.01253 0.13823 0.12428 0.03248 22 1PX -0.23392 0.24201 0.27470 -0.00757 -0.06914 23 1PY 0.24265 0.16270 -0.04053 -0.12666 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1S 0.84164 37 13 H 1S 0.00000 0.84884 38 14 H 1S 0.00000 0.00000 0.79688 39 15 O 1S 0.00000 0.00000 0.00000 1.92463 40 1PX 0.00000 0.00000 0.00000 0.00000 1.81834 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.84147 42 1PZ 0.00000 1.29436 43 16 S 1S 0.00000 0.00000 1.34108 44 1PX 0.00000 0.00000 0.00000 0.66971 45 1PY 0.00000 0.00000 0.00000 0.00000 0.72159 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.69616 47 1D 0 0.00000 0.13892 48 1D+1 0.00000 0.00000 0.08737 49 1D-1 0.00000 0.00000 0.00000 0.05753 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.01705 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.05679 52 17 O 1S 0.00000 1.90078 53 1PX 0.00000 0.00000 1.70979 54 1PY 0.00000 0.00000 0.00000 1.81231 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.44535 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.78787 57 19 H 1S 0.00000 0.77317 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.04395 3 1PY 0.99742 4 1PZ 1.00510 5 2 C 1S 1.10481 6 1PX 0.96671 7 1PY 1.06868 8 1PZ 0.99735 9 3 C 1S 1.08799 10 1PX 0.95062 11 1PY 0.95177 12 1PZ 1.05213 13 4 C 1S 1.09374 14 1PX 0.96203 15 1PY 0.94485 16 1PZ 0.98423 17 5 C 1S 1.10679 18 1PX 0.97246 19 1PY 1.07577 20 1PZ 1.01056 21 6 C 1S 1.10554 22 1PX 1.03808 23 1PY 0.99927 24 1PZ 0.97923 25 7 H 1S 0.78776 26 8 H 1S 0.84687 27 9 H 1S 0.84858 28 10 C 1S 1.14913 29 1PX 1.12576 30 1PY 1.13978 31 1PZ 1.23178 32 11 C 1S 1.15493 33 1PX 1.11207 34 1PY 1.17231 35 1PZ 1.24595 36 12 H 1S 0.84164 37 13 H 1S 0.84884 38 14 H 1S 0.79688 39 15 O 1S 1.92463 40 1PX 1.81834 41 1PY 1.84147 42 1PZ 1.29436 43 16 S 1S 1.34108 44 1PX 0.66971 45 1PY 0.72159 46 1PZ 0.69616 47 1D 0 0.13892 48 1D+1 0.08737 49 1D-1 0.05753 50 1D+2 0.01705 51 1D-2 0.05679 52 17 O 1S 1.90078 53 1PX 1.70979 54 1PY 1.81231 55 1PZ 1.44535 56 18 H 1S 0.78787 57 19 H 1S 0.77317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150853 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.042514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984850 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165577 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.787758 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846867 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848575 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.646452 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.685262 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841636 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848835 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.796879 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.878797 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.786202 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.868238 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.787872 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773171 Mulliken charges: 1 1 C -0.150853 2 C -0.137550 3 C -0.042514 4 C 0.015150 5 C -0.165577 6 C -0.122112 7 H 0.212242 8 H 0.153133 9 H 0.151425 10 C -0.646452 11 C -0.685262 12 H 0.158364 13 H 0.151165 14 H 0.203121 15 O -0.878797 16 S 2.213798 17 O -0.868238 18 H 0.212128 19 H 0.226829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002280 2 C 0.013874 3 C -0.042514 4 C 0.015150 5 C -0.007213 6 C 0.029053 10 C -0.222081 11 C -0.255312 15 O -0.878797 16 S 2.213798 17 O -0.868238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7277 Y= 1.9652 Z= -0.5616 Tot= 5.1506 N-N= 3.406399367162D+02 E-N=-6.095251050546D+02 KE=-3.422943680231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.148559 -1.052071 2 O -1.109667 -1.018564 3 O -1.027356 -0.881991 4 O -1.012146 -0.944445 5 O -0.997985 -0.959375 6 O -0.912478 -0.909520 7 O -0.876534 -0.846526 8 O -0.801429 -0.786698 9 O -0.753165 -0.731703 10 O -0.731614 -0.646455 11 O -0.644961 -0.623174 12 O -0.603319 -0.533840 13 O -0.591760 -0.565831 14 O -0.587127 -0.571268 15 O -0.564881 -0.511798 16 O -0.543136 -0.492234 17 O -0.537635 -0.474230 18 O -0.536144 -0.460742 19 O -0.526453 -0.477663 20 O -0.497633 -0.400427 21 O -0.479840 -0.457630 22 O -0.471905 -0.425560 23 O -0.461119 -0.442911 24 O -0.422907 -0.289298 25 O -0.416684 -0.262287 26 O -0.413961 -0.270182 27 O -0.381207 -0.317861 28 O -0.372920 -0.393017 29 O -0.360895 -0.367417 30 V -0.029820 -0.225895 31 V -0.009718 -0.280996 32 V -0.007350 -0.284212 33 V 0.054316 -0.150903 34 V 0.076006 -0.240832 35 V 0.086505 -0.127285 36 V 0.101194 -0.198122 37 V 0.117677 -0.219606 38 V 0.120924 -0.085328 39 V 0.137969 -0.211328 40 V 0.157578 -0.199438 41 V 0.161254 -0.177451 42 V 0.165162 -0.197943 43 V 0.168978 -0.218184 44 V 0.172053 -0.223856 45 V 0.187720 -0.250424 46 V 0.191524 -0.262809 47 V 0.195902 -0.262271 48 V 0.199285 -0.251694 49 V 0.208651 -0.231723 50 V 0.211027 -0.229306 51 V 0.213348 -0.206771 52 V 0.225826 -0.263117 53 V 0.256904 -0.123970 54 V 0.263009 -0.120607 55 V 0.267306 -0.117499 56 V 0.275146 -0.079463 57 V 0.291912 -0.052110 Total kinetic energy from orbitals=-3.422943680231D+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 -0.001224574 -0.001257766 0.000699478 2 6 0.001216921 -0.004401975 -0.001022024 3 6 -0.004009356 -0.017030394 -0.008677208 4 6 -0.002041139 0.021004420 0.002178948 5 6 -0.002363781 0.004057310 -0.000265224 6 6 -0.001690161 0.000585155 -0.000296712 7 1 0.000511306 -0.003508535 -0.002888115 8 1 -0.001411483 -0.000674656 0.000177087 9 1 -0.000581361 -0.001713108 -0.000315235 10 6 0.006108854 0.058596023 0.019841950 11 6 -0.020342599 -0.066513883 0.037761848 12 1 -0.000259420 0.001610584 0.000238300 13 1 -0.001637791 0.000499275 0.000421284 14 1 -0.008933820 0.023450838 0.008657555 15 8 -0.009405223 -0.018119077 -0.085064748 16 16 0.010814729 0.048154282 -0.005358081 17 8 0.004121432 -0.038102587 0.040815661 18 1 0.010063041 0.005186012 0.003632883 19 1 0.021064424 -0.011821917 -0.010537648 ------------------------------------------------------------------- Cartesian Forces: Max 0.085064748 RMS 0.021289946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085561319 RMS 0.014066737 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00375 0.01079 0.01260 0.01589 0.02119 Eigenvalues --- 0.02127 0.02137 0.02161 0.02161 0.02173 Eigenvalues --- 0.02448 0.03922 0.04931 0.05491 0.06122 Eigenvalues --- 0.06727 0.07691 0.08012 0.08478 0.09605 Eigenvalues --- 0.12168 0.13688 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19648 0.20256 0.22000 0.22416 Eigenvalues --- 0.22824 0.23815 0.24607 0.30002 0.30568 Eigenvalues --- 0.33929 0.33938 0.34212 0.34369 0.35010 Eigenvalues --- 0.35078 0.35224 0.35231 0.40061 0.41831 Eigenvalues --- 0.44771 0.45826 0.46307 0.46747 0.61121 Eigenvalues --- 0.79569 RFO step: Lambda=-7.32523770D-02 EMin= 3.74557001D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.05581771 RMS(Int)= 0.00258588 Iteration 2 RMS(Cart)= 0.00280713 RMS(Int)= 0.00151940 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00151939 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00151939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 0.00511 0.00000 0.00678 0.00676 2.63829 R2 2.63824 0.00664 0.00000 0.00926 0.00927 2.64751 R3 2.05302 0.00155 0.00000 0.00253 0.00253 2.05555 R4 2.64807 0.00296 0.00000 0.00348 0.00347 2.65154 R5 2.05548 0.00169 0.00000 0.00277 0.00277 2.05825 R6 2.65246 -0.00379 0.00000 -0.00414 -0.00360 2.64886 R7 2.85768 -0.00437 0.00000 -0.00780 -0.00774 2.84994 R8 2.64513 0.00475 0.00000 0.00599 0.00601 2.65114 R9 2.86203 -0.00952 0.00000 -0.01591 -0.01550 2.84653 R10 2.63133 0.00528 0.00000 0.00718 0.00719 2.63853 R11 2.05658 0.00164 0.00000 0.00269 0.00269 2.05927 R12 2.05313 0.00174 0.00000 0.00284 0.00284 2.05597 R13 2.07450 0.00337 0.00000 0.00567 0.00567 2.08018 R14 3.57689 -0.04170 0.00000 -0.10522 -0.10557 3.47132 R15 2.06974 -0.00241 0.00000 -0.00403 -0.00403 2.06571 R16 2.07435 0.01266 0.00000 0.02130 0.02130 2.09566 R17 3.59048 -0.01321 0.00000 -0.03889 -0.03933 3.55115 R18 2.06713 -0.00758 0.00000 -0.01263 -0.01263 2.05450 R19 2.93764 -0.08556 0.00000 -0.08683 -0.08683 2.85081 R20 2.81849 -0.04211 0.00000 -0.03366 -0.03366 2.78482 A1 2.08767 0.00120 0.00000 0.00417 0.00418 2.09186 A2 2.09409 -0.00033 0.00000 -0.00128 -0.00130 2.09279 A3 2.10142 -0.00086 0.00000 -0.00287 -0.00288 2.09854 A4 2.11433 -0.00440 0.00000 -0.01108 -0.01109 2.10324 A5 2.09052 0.00152 0.00000 0.00351 0.00350 2.09401 A6 2.07834 0.00288 0.00000 0.00757 0.00756 2.08590 A7 2.07999 0.00361 0.00000 0.00758 0.00755 2.08754 A8 2.07630 0.01086 0.00000 0.02682 0.02682 2.10312 A9 2.12656 -0.01450 0.00000 -0.03447 -0.03444 2.09213 A10 2.08264 0.00357 0.00000 0.00706 0.00687 2.08951 A11 2.13048 -0.01892 0.00000 -0.04346 -0.04309 2.08739 A12 2.06842 0.01541 0.00000 0.03661 0.03643 2.10485 A13 2.11405 -0.00487 0.00000 -0.01156 -0.01152 2.10254 A14 2.07992 0.00261 0.00000 0.00629 0.00626 2.08618 A15 2.08921 0.00226 0.00000 0.00526 0.00523 2.09444 A16 2.08763 0.00089 0.00000 0.00378 0.00383 2.09146 A17 2.10090 -0.00073 0.00000 -0.00273 -0.00276 2.09814 A18 2.09465 -0.00016 0.00000 -0.00105 -0.00108 2.09357 A19 1.95461 -0.00529 0.00000 -0.00708 -0.00745 1.94716 A20 1.62221 0.03067 0.00000 0.07218 0.07191 1.69412 A21 1.94631 -0.00993 0.00000 -0.00550 -0.00372 1.94258 A22 1.87121 -0.00628 0.00000 -0.00912 -0.00950 1.86171 A23 1.88542 0.00624 0.00000 0.00352 0.00249 1.88790 A24 2.17086 -0.01406 0.00000 -0.04731 -0.04808 2.12278 A25 1.91666 0.00267 0.00000 0.01269 0.00794 1.92460 A26 1.62552 0.02865 0.00000 0.06584 0.06442 1.68994 A27 1.93934 -0.00594 0.00000 0.00379 0.00436 1.94370 A28 1.59093 0.01421 0.00000 0.08175 0.08167 1.67260 A29 1.88740 -0.00053 0.00000 -0.01524 -0.01354 1.87386 A30 2.45054 -0.03260 0.00000 -0.12383 -0.12338 2.32716 A31 1.83170 -0.02207 0.00000 -0.04110 -0.04093 1.79076 A32 2.00013 -0.00986 0.00000 -0.04402 -0.04450 1.95563 A33 1.88525 -0.00151 0.00000 -0.01105 -0.01171 1.87353 A34 1.74104 0.01676 0.00000 0.05380 0.05172 1.79277 A35 1.62293 0.03442 0.00000 0.13779 0.13724 1.76017 A36 2.27085 -0.00682 0.00000 -0.03200 -0.04368 2.22716 D1 -0.00620 0.00047 0.00000 0.00200 0.00204 -0.00417 D2 3.13629 0.00224 0.00000 0.00935 0.00928 -3.13762 D3 3.13928 -0.00077 0.00000 -0.00333 -0.00326 3.13602 D4 -0.00141 0.00101 0.00000 0.00403 0.00398 0.00257 D5 -0.00226 -0.00154 0.00000 -0.00705 -0.00696 -0.00922 D6 3.14010 -0.00069 0.00000 -0.00289 -0.00287 3.13723 D7 3.13543 -0.00030 0.00000 -0.00169 -0.00164 3.13378 D8 -0.00540 0.00055 0.00000 0.00247 0.00244 -0.00295 D9 0.00941 0.00238 0.00000 0.01063 0.01045 0.01986 D10 -3.10505 0.00392 0.00000 0.01388 0.01376 -3.09129 D11 -3.13307 0.00061 0.00000 0.00333 0.00324 -3.12983 D12 0.03565 0.00215 0.00000 0.00658 0.00655 0.04220 D13 -0.00417 -0.00409 0.00000 -0.01804 -0.01793 -0.02210 D14 3.07488 -0.00250 0.00000 -0.01275 -0.01275 3.06213 D15 3.10948 -0.00526 0.00000 -0.02037 -0.02023 3.08925 D16 -0.09466 -0.00367 0.00000 -0.01509 -0.01505 -0.10971 D17 1.50113 -0.00761 0.00000 -0.03622 -0.03602 1.46510 D18 -2.86398 -0.00182 0.00000 -0.01530 -0.01529 -2.87927 D19 -0.61410 -0.00487 0.00000 -0.03185 -0.03140 -0.64550 D20 -1.61258 -0.00634 0.00000 -0.03359 -0.03339 -1.64597 D21 0.30550 -0.00054 0.00000 -0.01267 -0.01266 0.29284 D22 2.55538 -0.00360 0.00000 -0.02923 -0.02877 2.52662 D23 -0.00421 0.00306 0.00000 0.01322 0.01309 0.00887 D24 3.13693 0.00126 0.00000 0.00571 0.00567 -3.14058 D25 -3.08550 0.00274 0.00000 0.01097 0.01072 -3.07477 D26 0.05565 0.00095 0.00000 0.00345 0.00331 0.05896 D27 -1.79586 -0.01630 0.00000 -0.07021 -0.07045 -1.86631 D28 -0.18388 0.00942 0.00000 0.04165 0.04231 -0.14157 D29 2.39994 -0.01360 0.00000 -0.06187 -0.06149 2.33844 D30 1.28368 -0.01511 0.00000 -0.06596 -0.06627 1.21741 D31 2.89566 0.01061 0.00000 0.04590 0.04648 2.94215 D32 -0.80371 -0.01241 0.00000 -0.05762 -0.05732 -0.86103 D33 0.00748 -0.00023 0.00000 -0.00060 -0.00062 0.00686 D34 -3.13488 -0.00108 0.00000 -0.00475 -0.00470 -3.13957 D35 -3.13366 0.00157 0.00000 0.00696 0.00683 -3.12683 D36 0.00716 0.00073 0.00000 0.00281 0.00275 0.00992 D37 -0.36260 0.00794 0.00000 0.03688 0.03679 -0.32581 D38 1.52875 0.01088 0.00000 0.05793 0.05672 1.58547 D39 -2.07745 -0.02127 0.00000 -0.09586 -0.09454 -2.17199 D40 1.62898 0.01220 0.00000 0.05372 0.05354 1.68252 D41 -2.76286 0.01514 0.00000 0.07478 0.07347 -2.68938 D42 -0.08587 -0.01701 0.00000 -0.07901 -0.07779 -0.16366 D43 -2.43426 0.00202 0.00000 0.00611 0.00683 -2.42743 D44 -0.54291 0.00495 0.00000 0.02716 0.02676 -0.51615 D45 2.13407 -0.02719 0.00000 -0.12663 -0.12450 2.00957 D46 0.32539 -0.00963 0.00000 -0.04386 -0.04479 0.28061 D47 -1.74955 0.00201 0.00000 -0.00323 -0.00160 -1.75115 D48 2.23726 -0.00414 0.00000 -0.02000 -0.02411 2.21315 D49 2.24384 -0.00484 0.00000 -0.02307 -0.02097 2.22287 D50 0.16890 0.00680 0.00000 0.01756 0.02222 0.19112 D51 -2.12747 0.00065 0.00000 0.00080 -0.00029 -2.12777 D52 -1.92994 -0.00991 0.00000 -0.02577 -0.02572 -1.95566 D53 2.27830 0.00173 0.00000 0.01485 0.01746 2.29577 D54 -0.01807 -0.00441 0.00000 -0.00191 -0.00504 -0.02311 Item Value Threshold Converged? Maximum Force 0.085561 0.000450 NO RMS Force 0.014067 0.000300 NO Maximum Displacement 0.205507 0.001800 NO RMS Displacement 0.054963 0.001200 NO Predicted change in Energy=-3.912457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984985 -0.851708 0.133496 2 6 0 -1.738632 -1.435444 -0.101042 3 6 0 -0.591201 -0.637958 -0.228358 4 6 0 -0.696568 0.753406 -0.094894 5 6 0 -1.951033 1.336770 0.137897 6 6 0 -3.092645 0.540453 0.247952 7 1 0 0.870232 -1.419861 -1.628112 8 1 0 -3.868963 -1.478874 0.225401 9 1 0 -1.653190 -2.517273 -0.194067 10 6 0 0.744034 -1.263069 -0.545887 11 6 0 0.548550 1.600481 -0.128779 12 1 0 -2.029506 2.418834 0.240211 13 1 0 -4.061609 1.001816 0.426659 14 1 0 0.784543 1.977478 0.887096 15 8 0 2.211867 0.148105 1.347485 16 16 0 1.783183 0.184112 -0.098459 17 8 0 2.609877 0.511518 -1.273649 18 1 0 0.859612 -2.228241 -0.045873 19 1 0 0.421461 2.465800 -0.774582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396120 0.000000 3 C 2.430397 1.403136 0.000000 4 C 2.804533 2.424252 1.401716 0.000000 5 C 2.420436 2.790587 2.425456 1.402921 0.000000 6 C 1.401001 2.420603 2.805842 2.429831 1.396249 7 H 4.276536 3.022971 2.169440 3.086861 4.321729 8 H 1.087751 2.155635 3.414200 3.892268 3.407926 9 H 2.157564 1.089178 2.158893 3.409149 3.879762 10 C 3.812658 2.528088 1.508125 2.518908 3.806588 11 C 4.309047 3.801159 2.513873 1.506321 2.527563 12 H 3.408926 3.880273 3.410610 2.159322 1.089720 13 H 2.163473 3.408068 3.893795 3.414268 2.156411 14 H 4.773002 4.357851 3.158705 2.157857 2.907780 15 O 5.429611 4.495809 3.310342 3.302399 4.495083 16 S 4.884891 3.876358 2.516024 2.544263 3.915209 17 O 5.927978 4.906648 3.558206 3.518601 4.845143 18 H 4.087535 2.717065 2.160360 3.363676 4.543434 19 H 4.840903 4.509918 3.310160 2.155054 2.781377 6 7 8 9 10 6 C 0.000000 7 H 4.802796 0.000000 8 H 2.163530 5.089103 0.000000 9 H 3.408387 3.102976 2.482716 0.000000 10 C 4.313117 1.100782 4.682008 2.728276 0.000000 11 C 3.811022 3.387321 5.396507 4.669884 2.900364 12 H 2.158389 5.160881 4.309983 4.969443 4.676204 13 H 1.087972 5.865975 2.496285 4.309266 5.400903 14 H 4.184034 4.227946 5.834324 5.226303 3.543477 15 O 5.431461 3.621143 6.393953 4.941588 2.780432 16 S 4.901090 2.397092 5.900608 4.372103 1.836943 17 O 5.902107 2.623401 6.941483 5.339739 2.675849 18 H 4.834494 1.776814 4.795265 2.533708 1.093127 19 H 4.135394 4.003532 5.913388 5.428830 3.749776 11 12 13 14 15 11 C 0.000000 12 H 2.729877 0.000000 13 H 4.681931 2.484381 0.000000 14 H 1.108974 2.920980 4.964787 0.000000 15 O 2.656196 4.936751 6.397910 2.365549 0.000000 16 S 1.879186 4.432299 5.925031 2.277007 1.508582 17 O 2.597236 5.239609 6.902186 3.185860 2.675971 18 H 3.842232 5.479430 5.905503 4.308612 3.068722 19 H 1.087193 2.653158 4.866636 1.769593 3.616688 16 17 18 19 16 S 0.000000 17 O 1.473665 0.000000 18 H 2.583640 3.475218 0.000000 19 H 2.741811 2.976147 4.770431 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 3.059606 0.685660 0.100229 2 6 0 1.856099 1.388304 0.016486 3 6 0 0.639535 0.703219 -0.122870 4 6 0 0.633528 -0.698138 -0.154037 5 6 0 1.845037 -1.400841 -0.072526 6 6 0 3.054725 -0.714430 0.049975 7 1 0 -0.827782 1.755771 -1.325196 8 1 0 3.997579 1.226832 0.202901 9 1 0 1.857887 2.476914 0.051609 10 6 0 -0.653616 1.463508 -0.278310 11 6 0 -0.679078 -1.435682 -0.199825 12 1 0 1.836828 -2.490232 -0.098002 13 1 0 3.989529 -1.267734 0.110630 14 1 0 -0.887741 -1.909911 0.780680 15 8 0 -2.125410 -0.041649 1.538040 16 16 0 -1.784868 0.059227 0.071863 17 8 0 -2.702381 -0.062324 -1.074908 18 1 0 -0.657772 2.369274 0.333653 19 1 0 -0.663321 -2.226356 -0.945866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3408194 0.7011394 0.6218953 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 340.6336168106 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.004871 0.000645 -0.005783 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.645373242736E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9981 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 0.001197371 0.001358525 0.000171713 2 6 0.000249552 -0.000850234 -0.001300434 3 6 -0.004895516 -0.017784218 -0.007465237 4 6 -0.002372073 0.018795208 0.002990295 5 6 -0.000761009 0.000436674 0.000203350 6 6 0.001497956 -0.001184588 -0.000603669 7 1 -0.001222202 -0.006029507 -0.003553226 8 1 -0.000587799 -0.000105180 0.000223137 9 1 -0.000287620 -0.000248084 -0.000021869 10 6 0.000713568 0.043828813 0.013386933 11 6 -0.004638479 -0.054742050 0.031032948 12 1 -0.000015765 -0.000003714 -0.000110919 13 1 -0.000608985 0.000015786 0.000067787 14 1 -0.007971372 0.015523065 0.002070156 15 8 -0.007643508 -0.006117575 -0.056941083 16 16 0.004938212 0.031614705 -0.004293034 17 8 -0.001739358 -0.019240841 0.030678892 18 1 0.008051973 0.001455773 0.002793746 19 1 0.016095054 -0.006722557 -0.009329487 ------------------------------------------------------------------- Cartesian Forces: Max 0.056941083 RMS 0.015319673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056602802 RMS 0.009284802 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.18D-02 DEPred=-3.91D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2188D+00 Trust test= 1.07D+00 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.01059 0.01270 0.01582 0.02119 Eigenvalues --- 0.02127 0.02137 0.02161 0.02161 0.02173 Eigenvalues --- 0.02780 0.04195 0.05309 0.05823 0.06242 Eigenvalues --- 0.06682 0.07882 0.08021 0.08589 0.09686 Eigenvalues --- 0.11596 0.13605 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16859 0.20886 0.22000 0.22329 Eigenvalues --- 0.22708 0.23990 0.24644 0.29957 0.30577 Eigenvalues --- 0.33859 0.34017 0.34249 0.34572 0.35027 Eigenvalues --- 0.35096 0.35227 0.35239 0.40164 0.41887 Eigenvalues --- 0.44803 0.46176 0.46339 0.46905 0.54082 Eigenvalues --- 0.78124 RFO step: Lambda=-1.47142831D-02 EMin= 3.63422517D-03 Quartic linear search produced a step of 1.56221. Iteration 1 RMS(Cart)= 0.09038661 RMS(Int)= 0.01060874 Iteration 2 RMS(Cart)= 0.01272639 RMS(Int)= 0.00583011 Iteration 3 RMS(Cart)= 0.00015330 RMS(Int)= 0.00582812 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00582812 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00582812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63829 0.00063 0.01057 -0.01146 -0.00112 2.63716 R2 2.64751 0.00129 0.01448 -0.01289 0.00137 2.64888 R3 2.05555 0.00056 0.00396 -0.00208 0.00188 2.05743 R4 2.65154 -0.00134 0.00542 -0.01567 -0.01026 2.64128 R5 2.05825 0.00023 0.00432 -0.00491 -0.00059 2.05766 R6 2.64886 0.00002 -0.00562 0.01042 0.00768 2.65654 R7 2.84994 -0.00433 -0.01209 -0.01708 -0.03075 2.81920 R8 2.65114 -0.00107 0.00938 -0.01958 -0.00994 2.64119 R9 2.84653 -0.00682 -0.02421 -0.01273 -0.03415 2.81238 R10 2.63853 0.00058 0.01124 -0.01239 -0.00110 2.63742 R11 2.05927 -0.00001 0.00420 -0.00639 -0.00219 2.05708 R12 2.05597 0.00056 0.00443 -0.00277 0.00166 2.05763 R13 2.08018 0.00421 0.00886 0.01680 0.02566 2.10584 R14 3.47132 -0.02384 -0.16492 0.00445 -0.16212 3.30920 R15 2.06571 0.00084 -0.00629 0.01546 0.00917 2.07489 R16 2.09566 0.00548 0.03328 -0.01097 0.02231 2.11797 R17 3.55115 -0.02121 -0.06145 -0.16322 -0.22622 3.32492 R18 2.05450 -0.00169 -0.01973 0.01772 -0.00201 2.05249 R19 2.85081 -0.05660 -0.13565 -0.04151 -0.17716 2.67365 R20 2.78482 -0.02972 -0.05259 -0.02210 -0.07469 2.71013 A1 2.09186 0.00132 0.00654 0.00512 0.01156 2.10342 A2 2.09279 -0.00038 -0.00203 -0.00065 -0.00264 2.09015 A3 2.09854 -0.00095 -0.00450 -0.00447 -0.00894 2.08960 A4 2.10324 -0.00358 -0.01732 -0.01154 -0.02876 2.07448 A5 2.09401 0.00146 0.00547 0.00686 0.01227 2.10629 A6 2.08590 0.00211 0.01181 0.00471 0.01644 2.10234 A7 2.08754 0.00243 0.01180 0.00709 0.01909 2.10663 A8 2.10312 0.00947 0.04189 0.03442 0.07626 2.17938 A9 2.09213 -0.01193 -0.05380 -0.04131 -0.09527 1.99686 A10 2.08951 0.00163 0.01073 -0.00190 0.00714 2.09665 A11 2.08739 -0.01181 -0.06732 -0.01460 -0.07822 2.00916 A12 2.10485 0.01021 0.05691 0.01699 0.07176 2.17660 A13 2.10254 -0.00331 -0.01799 -0.00684 -0.02417 2.07837 A14 2.08618 0.00166 0.00978 0.00208 0.01148 2.09767 A15 2.09444 0.00164 0.00817 0.00478 0.01262 2.10706 A16 2.09146 0.00145 0.00598 0.00792 0.01410 2.10556 A17 2.09814 -0.00098 -0.00431 -0.00527 -0.00969 2.08845 A18 2.09357 -0.00047 -0.00168 -0.00264 -0.00443 2.08914 A19 1.94716 -0.00447 -0.01165 -0.02624 -0.04557 1.90159 A20 1.69412 0.01936 0.11234 0.02605 0.13485 1.82897 A21 1.94258 -0.00442 -0.00582 0.01798 0.02398 1.96656 A22 1.86171 -0.00202 -0.01485 0.05620 0.04244 1.90415 A23 1.88790 0.00240 0.00389 -0.02725 -0.02692 1.86098 A24 2.12278 -0.01021 -0.07511 -0.04325 -0.12273 2.00005 A25 1.92460 -0.00089 0.01240 -0.01420 -0.03336 1.89124 A26 1.68994 0.01947 0.10064 0.04707 0.14034 1.83028 A27 1.94370 -0.00198 0.00682 0.03219 0.04847 1.99216 A28 1.67260 0.01005 0.12759 0.05303 0.18106 1.85366 A29 1.87386 0.00007 -0.02116 -0.01055 -0.02011 1.85375 A30 2.32716 -0.02390 -0.19274 -0.10236 -0.29228 2.03488 A31 1.79076 -0.01302 -0.06395 -0.00848 -0.07186 1.71890 A32 1.95563 -0.00499 -0.06951 0.03300 -0.03171 1.92392 A33 1.87353 0.00235 -0.01830 0.04748 0.02750 1.90104 A34 1.79277 0.00942 0.08080 -0.00491 0.06579 1.85855 A35 1.76017 0.01755 0.21439 -0.05490 0.16017 1.92034 A36 2.22716 -0.00923 -0.06824 -0.02927 -0.12515 2.10201 D1 -0.00417 0.00035 0.00318 0.00150 0.00480 0.00063 D2 -3.13762 0.00160 0.01449 -0.00327 0.01004 -3.12758 D3 3.13602 -0.00051 -0.00509 0.00403 -0.00040 3.13562 D4 0.00257 0.00074 0.00622 -0.00074 0.00484 0.00741 D5 -0.00922 -0.00117 -0.01087 -0.00371 -0.01364 -0.02286 D6 3.13723 -0.00057 -0.00448 -0.00556 -0.00981 3.12741 D7 3.13378 -0.00031 -0.00257 -0.00625 -0.00845 3.12533 D8 -0.00295 0.00029 0.00382 -0.00810 -0.00462 -0.00758 D9 0.01986 0.00180 0.01633 0.00478 0.01905 0.03891 D10 -3.09129 0.00295 0.02149 -0.00226 0.01694 -3.07435 D11 -3.12983 0.00056 0.00506 0.00954 0.01380 -3.11603 D12 0.04220 0.00170 0.01023 0.00249 0.01169 0.05389 D13 -0.02210 -0.00317 -0.02801 -0.00897 -0.03468 -0.05678 D14 3.06213 -0.00222 -0.01992 0.00126 -0.01764 3.04449 D15 3.08925 -0.00393 -0.03160 -0.00064 -0.02996 3.05929 D16 -0.10971 -0.00298 -0.02351 0.00960 -0.01292 -0.12263 D17 1.46510 -0.00697 -0.05628 -0.08409 -0.13718 1.32792 D18 -2.87927 -0.00136 -0.02389 -0.01678 -0.04009 -2.91936 D19 -0.64550 -0.00388 -0.04905 -0.04360 -0.08821 -0.73370 D20 -1.64597 -0.00608 -0.05217 -0.09201 -0.14095 -1.78692 D21 0.29284 -0.00047 -0.01978 -0.02469 -0.04385 0.24899 D22 2.52662 -0.00298 -0.04494 -0.05152 -0.09197 2.43464 D23 0.00887 0.00231 0.02045 0.00671 0.02511 0.03399 D24 -3.14058 0.00103 0.00886 0.01035 0.01844 -3.12214 D25 -3.07477 0.00210 0.01675 -0.00256 0.01158 -3.06319 D26 0.05896 0.00082 0.00517 0.00107 0.00491 0.06387 D27 -1.86631 -0.01188 -0.11005 -0.06874 -0.17546 -2.04177 D28 -0.14157 0.00647 0.06609 0.00452 0.07380 -0.06777 D29 2.33844 -0.01011 -0.09607 -0.06688 -0.15838 2.18006 D30 1.21741 -0.01122 -0.10353 -0.05906 -0.16001 1.05740 D31 2.94215 0.00713 0.07261 0.01420 0.08925 3.03140 D32 -0.86103 -0.00946 -0.08955 -0.05720 -0.14293 -1.00396 D33 0.00686 -0.00016 -0.00097 -0.00048 -0.00156 0.00531 D34 -3.13957 -0.00076 -0.00734 0.00135 -0.00540 3.13821 D35 -3.12683 0.00112 0.01067 -0.00412 0.00516 -3.12167 D36 0.00992 0.00052 0.00430 -0.00228 0.00132 0.01124 D37 -0.32581 0.00428 0.05748 0.01559 0.07397 -0.25185 D38 1.58547 0.00653 0.08862 0.01821 0.10261 1.68808 D39 -2.17199 -0.01065 -0.14769 0.06381 -0.08100 -2.25299 D40 1.68252 0.00642 0.08364 0.01294 0.09977 1.78229 D41 -2.68938 0.00867 0.11478 0.01556 0.12841 -2.56097 D42 -0.16366 -0.00851 -0.12153 0.06115 -0.05519 -0.21885 D43 -2.42743 -0.00015 0.01067 -0.00604 0.01116 -2.41628 D44 -0.51615 0.00210 0.04181 -0.00342 0.03980 -0.47635 D45 2.00957 -0.01508 -0.19450 0.04218 -0.14381 1.86577 D46 0.28061 -0.00646 -0.06997 -0.01597 -0.08976 0.19085 D47 -1.75115 0.00028 -0.00250 -0.04698 -0.04995 -1.80110 D48 2.21315 -0.00226 -0.03766 0.01502 -0.03634 2.17682 D49 2.22287 -0.00263 -0.03276 -0.01416 -0.03159 2.19128 D50 0.19112 0.00411 0.03471 -0.04517 0.00822 0.19934 D51 -2.12777 0.00157 -0.00045 0.01683 0.02183 -2.10593 D52 -1.95566 -0.00707 -0.04018 -0.03823 -0.07545 -2.03111 D53 2.29577 -0.00032 0.02728 -0.06925 -0.03564 2.26013 D54 -0.02311 -0.00287 -0.00788 -0.00724 -0.02202 -0.04514 Item Value Threshold Converged? Maximum Force 0.056603 0.000450 NO RMS Force 0.009285 0.000300 NO Maximum Displacement 0.374441 0.001800 NO RMS Displacement 0.093389 0.001200 NO Predicted change in Energy=-3.777876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008905 -0.856191 0.118772 2 6 0 -1.766221 -1.453806 -0.095901 3 6 0 -0.635094 -0.639450 -0.200580 4 6 0 -0.737098 0.754031 -0.045576 5 6 0 -1.986957 1.348692 0.148545 6 6 0 -3.119617 0.536987 0.226618 7 1 0 0.806341 -1.359070 -1.597632 8 1 0 -3.900404 -1.476249 0.197019 9 1 0 -1.678922 -2.534808 -0.193061 10 6 0 0.740745 -1.126349 -0.509820 11 6 0 0.558195 1.486868 -0.052246 12 1 0 -2.069042 2.429350 0.250568 13 1 0 -4.097941 0.989418 0.380852 14 1 0 0.691332 1.977568 0.946571 15 8 0 2.330478 0.099174 1.149339 16 16 0 1.786804 0.231209 -0.150177 17 8 0 2.643548 0.469033 -1.275426 18 1 0 0.992541 -2.051547 0.025131 19 1 0 0.615240 2.281482 -0.790499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395526 0.000000 3 C 2.404983 1.397706 0.000000 4 C 2.789432 2.436425 1.405780 0.000000 5 C 2.430386 2.821786 2.429430 1.397660 0.000000 6 C 1.401725 2.428777 2.781970 2.407819 1.395665 7 H 4.213673 2.980310 2.132450 3.042413 4.264227 8 H 1.088744 2.154308 3.394196 3.878080 3.412319 9 H 2.164221 1.088865 2.163797 3.424215 3.910647 10 C 3.811560 2.561920 1.491855 2.436261 3.741608 11 C 4.271227 3.748650 2.442779 1.488247 2.556797 12 H 3.419868 3.910325 3.417203 2.160665 1.088562 13 H 2.158925 3.410800 3.870734 3.395955 2.153903 14 H 4.733624 4.347487 3.150260 2.126455 2.864535 15 O 5.521214 4.554702 3.341027 3.356588 4.604685 16 S 4.924794 3.932709 2.574136 2.579606 3.947059 17 O 5.970782 4.953246 3.624020 3.608673 4.923725 18 H 4.177226 2.825369 2.166600 3.296652 4.522639 19 H 4.879159 4.483993 3.231591 2.171828 2.919474 6 7 8 9 10 6 C 0.000000 7 H 4.726105 0.000000 8 H 2.159542 5.038646 0.000000 9 H 3.418722 3.087348 2.491524 0.000000 10 C 4.267484 1.114360 4.707687 2.817603 0.000000 11 C 3.808719 3.247946 5.359226 4.604172 2.659248 12 H 2.164560 5.102529 4.313984 4.999187 4.595224 13 H 1.088852 5.786344 2.480389 4.312911 5.355618 14 H 4.137262 4.197540 5.794369 5.222873 3.428967 15 O 5.544964 3.463426 6.497134 4.981485 2.604221 16 S 4.930359 2.363349 5.948133 4.434405 1.751155 17 O 5.956074 2.611724 6.983947 5.373856 2.598472 18 H 4.863224 1.774135 4.929647 2.723576 1.097982 19 H 4.245815 3.733845 5.957078 5.368125 3.421672 11 12 13 14 15 11 C 0.000000 12 H 2.807552 0.000000 13 H 4.702620 2.491347 0.000000 14 H 1.120780 2.882394 4.922765 0.000000 15 O 2.551565 5.058981 6.535111 2.501255 0.000000 16 S 1.759474 4.456453 5.957104 2.335098 1.414834 17 O 2.623137 5.327289 6.961446 3.320255 2.472710 18 H 3.565813 5.431625 5.940287 4.144097 2.771195 19 H 1.086132 2.882890 5.025492 1.765096 3.386366 16 17 18 19 16 S 0.000000 17 O 1.434140 0.000000 18 H 2.423336 3.281859 0.000000 19 H 2.446670 2.762998 4.425239 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 3.083434 0.701937 0.078510 2 6 0 1.882504 1.410812 0.025995 3 6 0 0.684129 0.700327 -0.086648 4 6 0 0.681620 -0.705394 -0.099371 5 6 0 1.888591 -1.409421 -0.067412 6 6 0 3.086545 -0.698497 0.018457 7 1 0 -0.781317 1.685757 -1.281948 8 1 0 4.025875 1.240853 0.160593 9 1 0 1.877827 2.499157 0.059341 10 6 0 -0.664431 1.320675 -0.235596 11 6 0 -0.666984 -1.334770 -0.093462 12 1 0 1.888427 -2.497620 -0.095515 13 1 0 4.032513 -1.236935 0.047222 14 1 0 -0.774637 -1.930019 0.850061 15 8 0 -2.237925 0.026360 1.386387 16 16 0 -1.792480 0.010675 0.043596 17 8 0 -2.737119 -0.027388 -1.034813 18 1 0 -0.804377 2.191432 0.418440 19 1 0 -0.836714 -2.029218 -0.911152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5595317 0.6897152 0.6124152 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 342.8202821468 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003693 0.002442 -0.001284 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958208514944E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9972 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 -0.002819743 0.002315943 0.000382433 2 6 0.002899535 -0.000095903 -0.002159249 3 6 -0.001582025 -0.009588479 -0.001827819 4 6 -0.005900610 0.008250331 -0.000650913 5 6 0.002546794 0.001291600 0.001074687 6 6 -0.002483613 -0.002519930 0.000212748 7 1 -0.000047945 -0.005917186 -0.000192040 8 1 -0.000394372 -0.000150129 0.000209808 9 1 0.000061618 0.000435319 0.000127680 10 6 -0.008221429 -0.006234818 -0.006315776 11 6 -0.006523649 0.002170017 0.016117777 12 1 -0.000244659 -0.000125766 -0.000159531 13 1 -0.000452354 0.000112741 -0.000035968 14 1 -0.002426843 0.007065174 -0.002321108 15 8 0.017686639 -0.005574804 0.029309929 16 16 -0.004329534 0.005740443 -0.018125605 17 8 0.010059656 0.001619007 -0.010338015 18 1 0.001318259 -0.003608603 0.001194518 19 1 0.000854274 0.004815044 -0.006503556 ------------------------------------------------------------------- Cartesian Forces: Max 0.029309929 RMS 0.006852068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034237614 RMS 0.004723652 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.13D-02 DEPred=-3.78D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 8.4853D-01 2.4268D+00 Trust test= 8.28D-01 RLast= 8.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00989 0.01284 0.01559 0.02119 Eigenvalues --- 0.02127 0.02138 0.02161 0.02162 0.02173 Eigenvalues --- 0.02974 0.04426 0.05570 0.05959 0.06344 Eigenvalues --- 0.06834 0.08377 0.08486 0.08867 0.09800 Eigenvalues --- 0.10673 0.13461 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.19575 0.21582 0.21999 0.22259 Eigenvalues --- 0.22643 0.24041 0.24657 0.29865 0.30883 Eigenvalues --- 0.33836 0.34016 0.34248 0.34724 0.35029 Eigenvalues --- 0.35102 0.35227 0.35239 0.40131 0.41987 Eigenvalues --- 0.44776 0.46178 0.46341 0.46915 0.60254 Eigenvalues --- 0.78722 RFO step: Lambda=-7.85186128D-03 EMin= 3.41344342D-03 Quartic linear search produced a step of -0.08969. Iteration 1 RMS(Cart)= 0.04172746 RMS(Int)= 0.00110847 Iteration 2 RMS(Cart)= 0.00111504 RMS(Int)= 0.00032112 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00032112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00369 0.00010 0.00572 0.00582 2.64298 R2 2.64888 -0.00081 -0.00012 -0.00314 -0.00324 2.64564 R3 2.05743 0.00042 -0.00017 0.00110 0.00093 2.05836 R4 2.64128 -0.00073 0.00092 -0.00244 -0.00154 2.63974 R5 2.05766 -0.00044 0.00005 -0.00137 -0.00132 2.05634 R6 2.65654 0.01044 -0.00069 0.02513 0.02421 2.68075 R7 2.81920 0.00396 0.00276 0.00914 0.01166 2.83086 R8 2.64119 0.00037 0.00089 -0.00042 0.00047 2.64166 R9 2.81238 0.00538 0.00306 0.01315 0.01632 2.82870 R10 2.63742 0.00315 0.00010 0.00473 0.00485 2.64227 R11 2.05708 -0.00012 0.00020 -0.00078 -0.00058 2.05650 R12 2.05763 0.00045 -0.00015 0.00111 0.00096 2.05860 R13 2.10584 0.00142 -0.00230 0.00649 0.00419 2.11003 R14 3.30920 0.01771 0.01454 0.05849 0.07296 3.38217 R15 2.07489 0.00393 -0.00082 0.01149 0.01066 2.08555 R16 2.11797 0.00074 -0.00200 0.00316 0.00116 2.11913 R17 3.32492 0.01785 0.02029 0.04629 0.06693 3.39185 R18 2.05249 0.00799 0.00018 0.02100 0.02118 2.07367 R19 2.67365 0.03424 0.01589 0.03448 0.05037 2.72402 R20 2.71013 0.01439 0.00670 0.00959 0.01629 2.72642 A1 2.10342 0.00064 -0.00104 0.00194 0.00089 2.10431 A2 2.09015 -0.00019 0.00024 0.00009 0.00033 2.09048 A3 2.08960 -0.00045 0.00080 -0.00202 -0.00121 2.08839 A4 2.07448 0.00109 0.00258 0.00271 0.00523 2.07971 A5 2.10629 -0.00046 -0.00110 -0.00100 -0.00208 2.10420 A6 2.10234 -0.00063 -0.00147 -0.00162 -0.00308 2.09926 A7 2.10663 -0.00184 -0.00171 -0.00489 -0.00647 2.10016 A8 2.17938 -0.00019 -0.00684 0.00134 -0.00529 2.17409 A9 1.99686 0.00202 0.00854 0.00371 0.01190 2.00876 A10 2.09665 -0.00066 -0.00064 -0.00178 -0.00243 2.09421 A11 2.00916 0.00085 0.00702 0.00133 0.00827 2.01744 A12 2.17660 -0.00019 -0.00644 0.00087 -0.00552 2.17108 A13 2.07837 0.00055 0.00217 0.00145 0.00359 2.08196 A14 2.09767 -0.00003 -0.00103 0.00049 -0.00054 2.09712 A15 2.10706 -0.00052 -0.00113 -0.00184 -0.00298 2.10408 A16 2.10556 0.00021 -0.00126 0.00073 -0.00053 2.10504 A17 2.08845 -0.00019 0.00087 -0.00114 -0.00028 2.08817 A18 2.08914 -0.00001 0.00040 0.00043 0.00082 2.08996 A19 1.90159 -0.00096 0.00409 -0.00154 0.00313 1.90472 A20 1.82897 -0.00020 -0.01209 0.01569 0.00313 1.83210 A21 1.96656 0.00112 -0.00215 0.00644 0.00365 1.97021 A22 1.90415 0.00256 -0.00381 0.03369 0.02969 1.93384 A23 1.86098 -0.00218 0.00241 -0.03178 -0.02922 1.83176 A24 2.00005 -0.00024 0.01101 -0.01974 -0.00807 1.99198 A25 1.89124 0.00040 0.00299 0.02385 0.02715 1.91839 A26 1.83028 -0.00010 -0.01259 0.01469 0.00157 1.83185 A27 1.99216 -0.00065 -0.00435 -0.02167 -0.02780 1.96437 A28 1.85366 0.00456 -0.01624 0.08977 0.07290 1.92656 A29 1.85375 -0.00225 0.00180 -0.02291 -0.02071 1.83304 A30 2.03488 -0.00140 0.02621 -0.06919 -0.04391 1.99097 A31 1.71890 -0.00237 0.00645 -0.01636 -0.00977 1.70913 A32 1.92392 0.00017 0.00284 -0.00388 -0.00131 1.92261 A33 1.90104 0.00032 -0.00247 -0.00134 -0.00384 1.89720 A34 1.85855 0.00311 -0.00590 0.03430 0.02889 1.88744 A35 1.92034 0.00172 -0.01437 0.02613 0.01142 1.93176 A36 2.10201 -0.00279 0.01122 -0.03409 -0.02237 2.07964 D1 0.00063 0.00013 -0.00043 0.00204 0.00159 0.00222 D2 -3.12758 0.00028 -0.00090 -0.00546 -0.00630 -3.13388 D3 3.13562 -0.00001 0.00004 0.00520 0.00520 3.14082 D4 0.00741 0.00014 -0.00043 -0.00230 -0.00269 0.00472 D5 -0.02286 -0.00022 0.00122 0.00008 0.00126 -0.02160 D6 3.12741 -0.00021 0.00088 -0.00306 -0.00216 3.12526 D7 3.12533 -0.00009 0.00076 -0.00308 -0.00235 3.12298 D8 -0.00758 -0.00007 0.00041 -0.00622 -0.00577 -0.01335 D9 0.03891 0.00013 -0.00171 -0.00431 -0.00586 0.03305 D10 -3.07435 0.00078 -0.00152 -0.01142 -0.01284 -3.08718 D11 -3.11603 -0.00002 -0.00124 0.00318 0.00202 -3.11401 D12 0.05389 0.00063 -0.00105 -0.00393 -0.00496 0.04893 D13 -0.05678 -0.00039 0.00311 0.00424 0.00719 -0.04959 D14 3.04449 -0.00030 0.00158 0.01504 0.01648 3.06097 D15 3.05929 -0.00100 0.00269 0.01062 0.01330 3.07259 D16 -0.12263 -0.00091 0.00116 0.02142 0.02259 -0.10004 D17 1.32792 -0.00300 0.01230 -0.09311 -0.08100 1.24692 D18 -2.91936 -0.00060 0.00360 -0.04677 -0.04333 -2.96269 D19 -0.73370 -0.00035 0.00791 -0.05647 -0.04896 -0.78266 D20 -1.78692 -0.00233 0.01264 -0.09969 -0.08740 -1.87432 D21 0.24899 0.00007 0.00393 -0.05335 -0.04973 0.19926 D22 2.43464 0.00033 0.00825 -0.06305 -0.05536 2.37928 D23 0.03399 0.00039 -0.00225 -0.00178 -0.00395 0.03004 D24 -3.12214 0.00025 -0.00165 0.00576 0.00412 -3.11802 D25 -3.06319 0.00026 -0.00104 -0.01368 -0.01445 -3.07763 D26 0.06387 0.00012 -0.00044 -0.00614 -0.00638 0.05749 D27 -2.04177 -0.00437 0.01574 -0.09798 -0.08272 -2.12449 D28 -0.06777 0.00094 -0.00662 0.02141 0.01501 -0.05276 D29 2.18006 -0.00141 0.01421 -0.07219 -0.05782 2.12225 D30 1.05740 -0.00428 0.01435 -0.08668 -0.07286 0.98454 D31 3.03140 0.00103 -0.00800 0.03271 0.02487 3.05626 D32 -1.00396 -0.00133 0.01282 -0.06089 -0.04796 -1.05192 D33 0.00531 -0.00010 0.00014 -0.00039 -0.00020 0.00511 D34 3.13821 -0.00012 0.00048 0.00275 0.00322 3.14143 D35 -3.12167 0.00003 -0.00046 -0.00799 -0.00832 -3.12999 D36 0.01124 0.00002 -0.00012 -0.00485 -0.00490 0.00634 D37 -0.25185 0.00094 -0.00663 0.06014 0.05321 -0.19863 D38 1.68808 0.00337 -0.00920 0.08956 0.08038 1.76846 D39 -2.25299 -0.00001 0.00726 0.03899 0.04616 -2.20683 D40 1.78229 0.00092 -0.00895 0.08228 0.07296 1.85524 D41 -2.56097 0.00335 -0.01152 0.11169 0.10012 -2.46085 D42 -0.21885 -0.00002 0.00495 0.06113 0.06590 -0.15296 D43 -2.41628 -0.00018 -0.00100 0.05292 0.05139 -2.36489 D44 -0.47635 0.00224 -0.00357 0.08234 0.07855 -0.39780 D45 1.86577 -0.00113 0.01290 0.03177 0.04433 1.91010 D46 0.19085 -0.00131 0.00805 -0.04988 -0.04152 0.14933 D47 -1.80110 -0.00149 0.00448 -0.04944 -0.04473 -1.84583 D48 2.17682 -0.00150 0.00326 -0.05051 -0.04672 2.13010 D49 2.19128 0.00104 0.00283 0.02160 0.02426 2.21555 D50 0.19934 0.00086 -0.00074 0.02205 0.02105 0.22038 D51 -2.10593 0.00085 -0.00196 0.02097 0.01906 -2.08687 D52 -2.03111 0.00065 0.00677 0.01615 0.02235 -2.00876 D53 2.26013 0.00047 0.00320 0.01660 0.01913 2.27926 D54 -0.04514 0.00046 0.00198 0.01552 0.01714 -0.02799 Item Value Threshold Converged? Maximum Force 0.034238 0.000450 NO RMS Force 0.004724 0.000300 NO Maximum Displacement 0.231184 0.001800 NO RMS Displacement 0.041659 0.001200 NO Predicted change in Energy=-4.588785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022794 -0.852845 0.091567 2 6 0 -1.776868 -1.450977 -0.122912 3 6 0 -0.638788 -0.644556 -0.198795 4 6 0 -0.742063 0.758918 -0.019929 5 6 0 -1.994682 1.348221 0.174519 6 6 0 -3.131918 0.536393 0.226255 7 1 0 0.801381 -1.452371 -1.562836 8 1 0 -3.916904 -1.472028 0.151719 9 1 0 -1.693087 -2.530137 -0.234725 10 6 0 0.741690 -1.147982 -0.490208 11 6 0 0.554318 1.507278 -0.015540 12 1 0 -2.079328 2.427006 0.290082 13 1 0 -4.111761 0.987731 0.377621 14 1 0 0.670238 2.064862 0.950474 15 8 0 2.452815 0.089082 1.122539 16 16 0 1.819635 0.242849 -0.163278 17 8 0 2.639690 0.476146 -1.327166 18 1 0 0.995327 -2.058942 0.078833 19 1 0 0.598123 2.277694 -0.795726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398604 0.000000 3 C 2.410638 1.396889 0.000000 4 C 2.794985 2.442348 1.418590 0.000000 5 C 2.430758 2.823370 2.439052 1.397906 0.000000 6 C 1.400011 2.430580 2.791237 2.412785 1.398230 7 H 4.209607 2.953092 2.141788 3.106860 4.322000 8 H 1.089238 2.157688 3.399061 3.884096 3.413102 9 H 2.165155 1.088167 2.160614 3.430520 3.911534 10 C 3.820590 2.563172 1.498025 2.461494 3.763060 11 C 4.286884 3.767921 2.467280 1.496885 2.561019 12 H 3.418619 3.911624 3.427631 2.160302 1.088254 13 H 2.157637 3.413145 3.880485 3.400775 2.157134 14 H 4.784268 4.416063 3.221074 2.154476 2.866615 15 O 5.650878 4.670455 3.441244 3.458491 4.718517 16 S 4.971379 3.975615 2.613923 2.617093 3.985595 17 O 5.986880 4.966892 3.643845 3.636630 4.949037 18 H 4.195251 2.845240 2.178967 3.311890 4.534101 19 H 4.868121 4.471717 3.228904 2.169018 2.920262 6 7 8 9 10 6 C 0.000000 7 H 4.756771 0.000000 8 H 2.157665 5.020189 0.000000 9 H 3.418529 3.024538 2.492848 0.000000 10 C 4.284306 1.116578 4.713764 2.811364 0.000000 11 C 3.819609 3.348833 5.375506 4.625969 2.703853 12 H 2.164818 5.175071 4.312575 4.999787 4.620339 13 H 1.089363 5.818800 2.477785 4.312812 5.373117 14 H 4.161382 4.324911 5.847177 5.301323 3.521795 15 O 5.673857 3.509209 6.629696 5.088318 2.656920 16 S 4.975518 2.422680 5.995658 4.475911 1.789765 17 O 5.977307 2.674715 6.997957 5.385547 2.634519 18 H 4.877668 1.760858 4.947706 2.747347 1.103625 19 H 4.241436 3.813549 5.945043 5.355334 3.442267 11 12 13 14 15 11 C 0.000000 12 H 2.806314 0.000000 13 H 4.711348 2.491980 0.000000 14 H 1.121393 2.850856 4.935169 0.000000 15 O 2.628839 5.167127 6.667543 2.666626 0.000000 16 S 1.794891 4.491992 6.002407 2.425137 1.441488 17 O 2.670650 5.356349 6.982128 3.404468 2.487126 18 H 3.594624 5.442597 5.954313 4.227435 2.797785 19 H 1.097338 2.893098 5.022326 1.760600 3.451035 16 17 18 19 16 S 0.000000 17 O 1.442758 0.000000 18 H 2.456898 3.332782 0.000000 19 H 2.456151 2.774166 4.441738 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 3.106511 0.704342 0.068533 2 6 0 1.901627 1.413054 0.022959 3 6 0 0.699873 0.707083 -0.070259 4 6 0 0.701096 -0.711488 -0.077590 5 6 0 1.912077 -1.409322 -0.051212 6 6 0 3.111895 -0.694778 0.018860 7 1 0 -0.754306 1.787787 -1.212494 8 1 0 4.049524 1.244700 0.140490 9 1 0 1.897970 2.500762 0.054363 10 6 0 -0.651353 1.341870 -0.194012 11 6 0 -0.648364 -1.359248 -0.072482 12 1 0 1.916863 -2.497213 -0.078923 13 1 0 4.059895 -1.231024 0.039977 14 1 0 -0.747222 -2.028970 0.821511 15 8 0 -2.350630 0.029640 1.371151 16 16 0 -1.814725 0.000917 0.033292 17 8 0 -2.723070 -0.018434 -1.087461 18 1 0 -0.794300 2.186130 0.502250 19 1 0 -0.803389 -2.015563 -0.938142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5210363 0.6747316 0.5992979 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 340.7227668165 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002428 0.003676 -0.000474 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100052625257 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9971 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 -0.001499038 0.002238674 0.000391359 2 6 0.003287148 0.001550126 -0.001298318 3 6 0.003709507 -0.000023201 -0.000477584 4 6 0.001424759 0.000572513 0.000061127 5 6 0.004466538 -0.000530335 0.000113470 6 6 -0.001340174 -0.002571948 -0.000197429 7 1 0.001269718 -0.001361572 0.002643599 8 1 0.000012867 -0.000232319 -0.000030963 9 1 -0.000166573 0.000029614 -0.000108630 10 6 -0.003857580 0.005596537 -0.002211759 11 6 -0.000239746 -0.007079705 0.007809110 12 1 -0.000204923 -0.000054748 0.000166429 13 1 -0.000002280 0.000197008 0.000062948 14 1 -0.000316891 -0.000766342 -0.004850976 15 8 0.002409369 -0.001036374 0.002572990 16 16 -0.011076419 -0.000477814 -0.000655141 17 8 0.000653644 0.001648118 -0.002161043 18 1 0.000596620 0.000725259 0.001019349 19 1 0.000873454 0.001576510 -0.002848540 ------------------------------------------------------------------- Cartesian Forces: Max 0.011076419 RMS 0.002722334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006243537 RMS 0.001416633 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.23D-03 DEPred=-4.59D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.4270D+00 1.0477D+00 Trust test= 9.22D-01 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00929 0.01281 0.01544 0.02119 Eigenvalues --- 0.02128 0.02137 0.02161 0.02162 0.02173 Eigenvalues --- 0.02878 0.04416 0.05414 0.05768 0.06315 Eigenvalues --- 0.06892 0.08436 0.08552 0.08891 0.09646 Eigenvalues --- 0.10589 0.13436 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.19543 0.21671 0.21999 0.22634 Eigenvalues --- 0.24083 0.24667 0.25344 0.29906 0.32668 Eigenvalues --- 0.33895 0.34147 0.34250 0.35024 0.35090 Eigenvalues --- 0.35226 0.35235 0.35579 0.41223 0.41999 Eigenvalues --- 0.44788 0.46184 0.46346 0.47075 0.58541 Eigenvalues --- 0.78211 RFO step: Lambda=-1.63698465D-03 EMin= 3.32440262D-03 Quartic linear search produced a step of 0.04352. Iteration 1 RMS(Cart)= 0.03967508 RMS(Int)= 0.00087149 Iteration 2 RMS(Cart)= 0.00099221 RMS(Int)= 0.00015307 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64298 0.00125 0.00025 0.00378 0.00405 2.64703 R2 2.64564 -0.00200 -0.00014 -0.00439 -0.00448 2.64116 R3 2.05836 0.00012 0.00004 0.00052 0.00056 2.05893 R4 2.63974 -0.00242 -0.00007 -0.00567 -0.00577 2.63397 R5 2.05634 -0.00003 -0.00006 -0.00020 -0.00026 2.05608 R6 2.68075 -0.00241 0.00105 -0.00329 -0.00235 2.67840 R7 2.83086 -0.00541 0.00051 -0.01614 -0.01584 2.81502 R8 2.64166 -0.00287 0.00002 -0.00637 -0.00637 2.63529 R9 2.82870 -0.00487 0.00071 -0.01531 -0.01443 2.81427 R10 2.64227 0.00142 0.00021 0.00398 0.00423 2.64650 R11 2.05650 -0.00002 -0.00003 -0.00008 -0.00010 2.05640 R12 2.05860 0.00009 0.00004 0.00046 0.00050 2.05909 R13 2.11003 -0.00210 0.00018 -0.00565 -0.00546 2.10456 R14 3.38217 -0.00517 0.00318 -0.01674 -0.01366 3.36851 R15 2.08555 0.00006 0.00046 0.00150 0.00196 2.08751 R16 2.11913 -0.00459 0.00005 -0.01320 -0.01315 2.10598 R17 3.39185 -0.00624 0.00291 -0.02367 -0.02059 3.37126 R18 2.07367 0.00317 0.00092 0.01190 0.01282 2.08649 R19 2.72402 0.00346 0.00219 0.01029 0.01249 2.73650 R20 2.72642 0.00238 0.00071 0.00435 0.00506 2.73148 A1 2.10431 -0.00061 0.00004 -0.00160 -0.00157 2.10274 A2 2.09048 0.00010 0.00001 -0.00040 -0.00039 2.09010 A3 2.08839 0.00051 -0.00005 0.00201 0.00196 2.09034 A4 2.07971 0.00043 0.00023 0.00284 0.00296 2.08267 A5 2.10420 -0.00037 -0.00009 -0.00234 -0.00239 2.10182 A6 2.09926 -0.00006 -0.00013 -0.00047 -0.00056 2.09870 A7 2.10016 0.00000 -0.00028 -0.00182 -0.00200 2.09816 A8 2.17409 -0.00031 -0.00023 -0.00171 -0.00158 2.17251 A9 2.00876 0.00031 0.00052 0.00381 0.00375 2.01251 A10 2.09421 0.00066 -0.00011 0.00215 0.00199 2.09620 A11 2.01744 -0.00023 0.00036 -0.00085 -0.00070 2.01674 A12 2.17108 -0.00043 -0.00024 -0.00092 -0.00098 2.17010 A13 2.08196 0.00022 0.00016 0.00135 0.00144 2.08340 A14 2.09712 0.00012 -0.00002 0.00097 0.00097 2.09809 A15 2.10408 -0.00034 -0.00013 -0.00228 -0.00239 2.10169 A16 2.10504 -0.00068 -0.00002 -0.00227 -0.00227 2.10276 A17 2.08817 0.00053 -0.00001 0.00223 0.00221 2.09038 A18 2.08996 0.00016 0.00004 0.00005 0.00008 2.09004 A19 1.90472 0.00068 0.00014 0.01896 0.01915 1.92387 A20 1.83210 -0.00066 0.00014 0.00244 0.00172 1.83382 A21 1.97021 0.00081 0.00016 -0.00365 -0.00327 1.96694 A22 1.93384 0.00028 0.00129 0.00969 0.01102 1.94487 A23 1.83176 -0.00041 -0.00127 -0.00901 -0.01033 1.82143 A24 1.99198 -0.00061 -0.00035 -0.01627 -0.01643 1.97555 A25 1.91839 0.00043 0.00118 0.01846 0.01922 1.93761 A26 1.83185 -0.00030 0.00007 0.00213 0.00170 1.83355 A27 1.96437 0.00041 -0.00121 -0.01028 -0.01175 1.95262 A28 1.92656 0.00060 0.00317 0.02392 0.02687 1.95343 A29 1.83304 -0.00034 -0.00090 -0.00715 -0.00770 1.82535 A30 1.99097 -0.00074 -0.00191 -0.02455 -0.02653 1.96444 A31 1.70913 0.00090 -0.00043 0.00698 0.00622 1.71535 A32 1.92261 -0.00020 -0.00006 -0.00117 -0.00124 1.92136 A33 1.89720 0.00006 -0.00017 0.00095 0.00088 1.89808 A34 1.88744 0.00037 0.00126 0.01236 0.01367 1.90111 A35 1.93176 -0.00106 0.00050 -0.01062 -0.01002 1.92174 A36 2.07964 0.00008 -0.00097 -0.00605 -0.00706 2.07258 D1 0.00222 0.00002 0.00007 -0.00206 -0.00198 0.00024 D2 -3.13388 0.00004 -0.00027 -0.00880 -0.00905 3.14026 D3 3.14082 0.00003 0.00023 0.00340 0.00362 -3.13874 D4 0.00472 0.00005 -0.00012 -0.00334 -0.00345 0.00127 D5 -0.02160 0.00006 0.00005 0.00681 0.00686 -0.01474 D6 3.12526 0.00006 -0.00009 0.00376 0.00366 3.12891 D7 3.12298 0.00005 -0.00010 0.00136 0.00126 3.12424 D8 -0.01335 0.00005 -0.00025 -0.00169 -0.00194 -0.01529 D9 0.03305 -0.00013 -0.00025 -0.00968 -0.00994 0.02312 D10 -3.08718 0.00005 -0.00056 -0.02648 -0.02701 -3.11419 D11 -3.11401 -0.00016 0.00009 -0.00297 -0.00289 -3.11690 D12 0.04893 0.00002 -0.00022 -0.01977 -0.01996 0.02898 D13 -0.04959 0.00017 0.00031 0.01685 0.01716 -0.03243 D14 3.06097 0.00018 0.00072 0.02980 0.03054 3.09151 D15 3.07259 0.00000 0.00058 0.03207 0.03267 3.10526 D16 -0.10004 0.00001 0.00098 0.04502 0.04605 -0.05399 D17 1.24692 -0.00063 -0.00353 -0.07078 -0.07428 1.17264 D18 -2.96269 -0.00032 -0.00189 -0.04873 -0.05054 -3.01323 D19 -0.78266 -0.00104 -0.00213 -0.06963 -0.07180 -0.85446 D20 -1.87432 -0.00045 -0.00380 -0.08674 -0.09053 -1.96485 D21 0.19926 -0.00015 -0.00216 -0.06469 -0.06680 0.13246 D22 2.37928 -0.00087 -0.00241 -0.08558 -0.08806 2.29122 D23 0.03004 -0.00010 -0.00017 -0.01200 -0.01218 0.01786 D24 -3.11802 -0.00011 0.00018 -0.00431 -0.00414 -3.12216 D25 -3.07763 -0.00012 -0.00063 -0.02617 -0.02681 -3.10445 D26 0.05749 -0.00013 -0.00028 -0.01848 -0.01877 0.03872 D27 -2.12449 -0.00074 -0.00360 -0.04021 -0.04392 -2.16840 D28 -0.05276 0.00002 0.00065 -0.00160 -0.00088 -0.05364 D29 2.12225 -0.00085 -0.00252 -0.03694 -0.03938 2.08286 D30 0.98454 -0.00071 -0.00317 -0.02655 -0.02984 0.95470 D31 3.05626 0.00005 0.00108 0.01206 0.01319 3.06946 D32 -1.05192 -0.00082 -0.00209 -0.02328 -0.02531 -1.07722 D33 0.00511 0.00000 -0.00001 0.00040 0.00038 0.00548 D34 3.14143 0.00001 0.00014 0.00346 0.00359 -3.13817 D35 -3.12999 0.00001 -0.00036 -0.00733 -0.00770 -3.13769 D36 0.00634 0.00001 -0.00021 -0.00427 -0.00449 0.00185 D37 -0.19863 0.00005 0.00232 0.05430 0.05666 -0.14198 D38 1.76846 0.00081 0.00350 0.07083 0.07430 1.84276 D39 -2.20683 0.00080 0.00201 0.06264 0.06468 -2.14215 D40 1.85524 0.00062 0.00318 0.08295 0.08612 1.94137 D41 -2.46085 0.00137 0.00436 0.09947 0.10377 -2.35709 D42 -0.15296 0.00137 0.00287 0.09128 0.09415 -0.05881 D43 -2.36489 -0.00011 0.00224 0.06734 0.06965 -2.29524 D44 -0.39780 0.00064 0.00342 0.08386 0.08729 -0.31051 D45 1.91010 0.00064 0.00193 0.07567 0.07767 1.98777 D46 0.14933 -0.00003 -0.00181 -0.03217 -0.03398 0.11535 D47 -1.84583 -0.00031 -0.00195 -0.03755 -0.03953 -1.88536 D48 2.13010 0.00012 -0.00203 -0.03117 -0.03326 2.09683 D49 2.21555 0.00061 0.00106 0.00289 0.00416 2.21970 D50 0.22038 0.00034 0.00092 -0.00249 -0.00140 0.21899 D51 -2.08687 0.00076 0.00083 0.00389 0.00487 -2.08200 D52 -2.00876 0.00012 0.00097 -0.00558 -0.00472 -2.01348 D53 2.27926 -0.00016 0.00083 -0.01096 -0.01027 2.26899 D54 -0.02799 0.00027 0.00075 -0.00458 -0.00400 -0.03200 Item Value Threshold Converged? Maximum Force 0.006244 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.173513 0.001800 NO RMS Displacement 0.039713 0.001200 NO Predicted change in Energy=-8.937221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026808 -0.846608 0.057687 2 6 0 -1.778076 -1.443159 -0.158867 3 6 0 -0.637437 -0.643206 -0.201211 4 6 0 -0.739502 0.755885 0.001279 5 6 0 -1.987420 1.343871 0.205489 6 6 0 -3.131457 0.536462 0.229642 7 1 0 0.823300 -1.527791 -1.501363 8 1 0 -3.922642 -1.465638 0.094744 9 1 0 -1.697457 -2.520074 -0.291384 10 6 0 0.739518 -1.150885 -0.456748 11 6 0 0.550052 1.500804 0.000308 12 1 0 -2.069681 2.420196 0.343102 13 1 0 -4.109976 0.989759 0.385548 14 1 0 0.675851 2.083310 0.942024 15 8 0 2.508439 0.100490 1.077000 16 16 0 1.808108 0.249089 -0.181743 17 8 0 2.577781 0.488916 -1.381482 18 1 0 0.995416 -2.023335 0.170653 19 1 0 0.587015 2.258256 -0.802181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400750 0.000000 3 C 2.411949 1.393834 0.000000 4 C 2.793374 2.437227 1.417349 0.000000 5 C 2.429068 2.818531 2.436460 1.394535 0.000000 6 C 1.397641 2.429296 2.792381 2.412830 1.400470 7 H 4.209274 2.928586 2.146308 3.148882 4.365769 8 H 1.089537 2.159627 3.399494 3.882819 3.413311 9 H 2.165529 1.088029 2.157407 3.425673 3.906537 10 C 3.813456 2.551948 1.489645 2.456230 3.754805 11 C 4.278734 3.756652 2.459171 1.489247 2.550587 12 H 3.416074 3.906727 3.425205 2.157811 1.088199 13 H 2.157079 3.413683 3.881932 3.400362 2.159413 14 H 4.803765 4.435054 3.235058 2.156451 2.860465 15 O 5.707447 4.720639 3.476125 3.483653 4.745342 16 S 4.963295 3.965469 2.603317 2.603970 3.969198 17 O 5.938540 4.919471 3.607266 3.603840 4.908206 18 H 4.192343 2.852621 2.170080 3.280654 4.498511 19 H 4.841413 4.439367 3.206077 2.159239 2.911909 6 7 8 9 10 6 C 0.000000 7 H 4.785146 0.000000 8 H 2.156983 5.007534 0.000000 9 H 3.416173 2.966967 2.492465 0.000000 10 C 4.278168 1.113686 4.705205 2.800155 0.000000 11 C 3.812619 3.391470 5.367839 4.615609 2.697453 12 H 2.165340 5.230486 4.312175 4.994736 4.613456 13 H 1.089626 5.851129 2.479644 4.312472 5.367441 14 H 4.170830 4.362560 5.870183 5.324005 3.524293 15 O 5.719835 3.484099 6.691516 5.140952 2.654695 16 S 4.964990 2.422508 5.988175 4.468699 1.782538 17 O 5.932401 2.675758 6.946584 5.340411 2.631215 18 H 4.856657 1.752377 4.950160 2.777011 1.104665 19 H 4.225669 3.857309 5.916830 5.320917 3.429989 11 12 13 14 15 11 C 0.000000 12 H 2.797461 0.000000 13 H 4.703769 2.492139 0.000000 14 H 1.114436 2.830219 4.940613 0.000000 15 O 2.637313 5.184478 6.713593 2.703363 0.000000 16 S 1.783995 4.475088 5.991172 2.430890 1.448095 17 O 2.654231 5.320050 6.935368 3.399722 2.489943 18 H 3.556251 5.400881 5.932112 4.190665 2.760677 19 H 1.104123 2.897574 5.008145 1.755206 3.446613 16 17 18 19 16 S 0.000000 17 O 1.445436 0.000000 18 H 2.438967 3.350284 0.000000 19 H 2.431618 2.725674 4.409673 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 3.106894 0.700882 0.048431 2 6 0 1.899520 1.410096 0.011489 3 6 0 0.697171 0.708155 -0.054917 4 6 0 0.697819 -0.709193 -0.056359 5 6 0 1.904282 -1.408120 -0.030361 6 6 0 3.109442 -0.696444 0.018858 7 1 0 -0.767657 1.872682 -1.106008 8 1 0 4.050687 1.242510 0.103059 9 1 0 1.898485 2.497853 0.035807 10 6 0 -0.647489 1.344424 -0.132972 11 6 0 -0.645480 -1.352122 -0.063044 12 1 0 1.907327 -2.496143 -0.049688 13 1 0 4.055815 -1.236226 0.036150 14 1 0 -0.757156 -2.053530 0.795748 15 8 0 -2.409581 0.015123 1.341951 16 16 0 -1.806533 -0.000547 0.025491 17 8 0 -2.669135 -0.009672 -1.134302 18 1 0 -0.790374 2.133591 0.626688 19 1 0 -0.795822 -1.981666 -0.957561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5264232 0.6766027 0.6009269 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 341.0009126393 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003624 0.002804 0.000162 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101141960868 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9971 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 -0.000721654 0.000863388 0.000441880 2 6 0.000230275 -0.000027612 -0.000430159 3 6 -0.000050187 -0.000464097 0.000628409 4 6 -0.001439776 0.000440284 0.000371535 5 6 0.000821494 0.000231882 -0.000210110 6 6 -0.000747627 -0.001102824 -0.000238736 7 1 0.000772474 -0.000764793 0.001074917 8 1 0.000185046 -0.000171195 -0.000227857 9 1 -0.000315942 -0.000205169 -0.000298136 10 6 0.000585053 0.001798121 -0.002108932 11 6 0.002027756 -0.001522873 0.002470463 12 1 -0.000270183 0.000068646 0.000362954 13 1 0.000215907 0.000179963 0.000140385 14 1 0.000154298 -0.000526863 -0.001891939 15 8 -0.001024331 -0.000286855 -0.002025732 16 16 -0.000760348 -0.000761643 0.002893368 17 8 -0.000169210 0.001136321 -0.000842072 18 1 0.000224721 -0.000492499 0.001267765 19 1 0.000282234 0.001607817 -0.001378004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893368 RMS 0.001008823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002226802 RMS 0.000528734 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.09D-03 DEPred=-8.94D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.7621D+00 1.0108D+00 Trust test= 1.22D+00 RLast= 3.37D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00742 0.01282 0.01507 0.02120 Eigenvalues --- 0.02127 0.02138 0.02161 0.02162 0.02173 Eigenvalues --- 0.02821 0.04507 0.05372 0.05725 0.06304 Eigenvalues --- 0.07044 0.08436 0.08500 0.08848 0.09725 Eigenvalues --- 0.10559 0.13408 0.15965 0.15999 0.16000 Eigenvalues --- 0.16002 0.19615 0.21734 0.22000 0.22629 Eigenvalues --- 0.24082 0.24590 0.24716 0.29894 0.32345 Eigenvalues --- 0.33430 0.34010 0.34254 0.35024 0.35095 Eigenvalues --- 0.35227 0.35236 0.36960 0.41980 0.43175 Eigenvalues --- 0.44804 0.46284 0.46426 0.49417 0.59237 Eigenvalues --- 0.78106 RFO step: Lambda=-4.05097343D-04 EMin= 2.80600911D-03 Quartic linear search produced a step of 0.50657. Iteration 1 RMS(Cart)= 0.04591274 RMS(Int)= 0.00110666 Iteration 2 RMS(Cart)= 0.00131955 RMS(Int)= 0.00023523 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00023523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64703 0.00053 0.00205 0.00099 0.00309 2.65013 R2 2.64116 -0.00050 -0.00227 -0.00060 -0.00275 2.63841 R3 2.05893 -0.00006 0.00029 -0.00031 -0.00002 2.05890 R4 2.63397 0.00046 -0.00292 0.00325 0.00025 2.63421 R5 2.05608 0.00022 -0.00013 0.00097 0.00084 2.05691 R6 2.67840 0.00075 -0.00119 0.00468 0.00333 2.68173 R7 2.81502 0.00087 -0.00802 0.00964 0.00136 2.81638 R8 2.63529 0.00001 -0.00323 0.00203 -0.00124 2.63405 R9 2.81427 0.00129 -0.00731 0.01036 0.00327 2.81754 R10 2.64650 0.00073 0.00214 0.00147 0.00369 2.65020 R11 2.05640 0.00013 -0.00005 0.00063 0.00057 2.05697 R12 2.05909 -0.00010 0.00025 -0.00043 -0.00018 2.05891 R13 2.10456 -0.00069 -0.00277 -0.00118 -0.00395 2.10061 R14 3.36851 -0.00109 -0.00692 -0.00113 -0.00819 3.36032 R15 2.08751 0.00116 0.00099 0.00504 0.00603 2.09355 R16 2.10598 -0.00186 -0.00666 -0.00398 -0.01064 2.09534 R17 3.37126 -0.00150 -0.01043 -0.00217 -0.01240 3.35886 R18 2.08649 0.00211 0.00650 0.00661 0.01311 2.09960 R19 2.73650 -0.00223 0.00632 -0.00740 -0.00107 2.73543 R20 2.73148 0.00080 0.00256 0.00046 0.00302 2.73450 A1 2.10274 0.00005 -0.00080 0.00058 -0.00023 2.10251 A2 2.09010 -0.00031 -0.00020 -0.00256 -0.00276 2.08734 A3 2.09034 0.00026 0.00099 0.00199 0.00299 2.09333 A4 2.08267 0.00007 0.00150 0.00040 0.00169 2.08436 A5 2.10182 -0.00034 -0.00121 -0.00279 -0.00390 2.09792 A6 2.09870 0.00027 -0.00029 0.00240 0.00221 2.10091 A7 2.09816 -0.00021 -0.00101 -0.00113 -0.00202 2.09615 A8 2.17251 0.00044 -0.00080 0.00143 0.00133 2.17384 A9 2.01251 -0.00022 0.00190 -0.00030 0.00068 2.01319 A10 2.09620 -0.00003 0.00101 -0.00030 0.00063 2.09684 A11 2.01674 -0.00051 -0.00035 -0.00256 -0.00339 2.01335 A12 2.17010 0.00053 -0.00050 0.00294 0.00289 2.17298 A13 2.08340 0.00004 0.00073 0.00012 0.00070 2.08410 A14 2.09809 0.00028 0.00049 0.00238 0.00294 2.10103 A15 2.10169 -0.00033 -0.00121 -0.00250 -0.00364 2.09805 A16 2.10276 0.00008 -0.00115 0.00075 -0.00038 2.10238 A17 2.09038 0.00023 0.00112 0.00179 0.00290 2.09328 A18 2.09004 -0.00031 0.00004 -0.00254 -0.00251 2.08753 A19 1.92387 0.00036 0.00970 0.01022 0.02010 1.94397 A20 1.83382 -0.00008 0.00087 0.00351 0.00295 1.83676 A21 1.96694 0.00009 -0.00166 -0.00696 -0.00822 1.95872 A22 1.94487 -0.00002 0.00558 0.00166 0.00735 1.95222 A23 1.82143 -0.00016 -0.00523 -0.00281 -0.00813 1.81330 A24 1.97555 -0.00018 -0.00832 -0.00517 -0.01318 1.96237 A25 1.93761 0.00013 0.00974 0.00474 0.01429 1.95189 A26 1.83355 0.00002 0.00086 0.00314 0.00333 1.83688 A27 1.95262 0.00024 -0.00595 0.00018 -0.00582 1.94679 A28 1.95343 -0.00010 0.01361 -0.00149 0.01193 1.96536 A29 1.82535 -0.00023 -0.00390 -0.00523 -0.00895 1.81640 A30 1.96444 -0.00006 -0.01344 -0.00121 -0.01452 1.94992 A31 1.71535 0.00080 0.00315 0.00320 0.00556 1.72091 A32 1.92136 -0.00046 -0.00063 -0.00563 -0.00618 1.91519 A33 1.89808 0.00019 0.00045 0.00492 0.00563 1.90371 A34 1.90111 0.00003 0.00693 0.00271 0.00982 1.91093 A35 1.92174 -0.00087 -0.00508 -0.00724 -0.01209 1.90966 A36 2.07258 0.00037 -0.00358 0.00214 -0.00153 2.07105 D1 0.00024 0.00000 -0.00100 -0.00044 -0.00141 -0.00117 D2 3.14026 0.00009 -0.00458 0.00357 -0.00098 3.13928 D3 -3.13874 -0.00005 0.00183 -0.00324 -0.00140 -3.14014 D4 0.00127 0.00004 -0.00175 0.00077 -0.00097 0.00030 D5 -0.01474 0.00011 0.00348 0.00720 0.01067 -0.00407 D6 3.12891 0.00011 0.00185 0.00675 0.00859 3.13750 D7 3.12424 0.00015 0.00064 0.01000 0.01065 3.13490 D8 -0.01529 0.00016 -0.00098 0.00955 0.00857 -0.00672 D9 0.02312 -0.00019 -0.00503 -0.01093 -0.01596 0.00715 D10 -3.11419 -0.00006 -0.01368 -0.01170 -0.02533 -3.13953 D11 -3.11690 -0.00027 -0.00146 -0.01493 -0.01639 -3.13329 D12 0.02898 -0.00015 -0.01011 -0.01570 -0.02576 0.00322 D13 -0.03243 0.00027 0.00869 0.01573 0.02440 -0.00803 D14 3.09151 0.00025 0.01547 0.02066 0.03611 3.12762 D15 3.10526 0.00016 0.01655 0.01644 0.03294 3.13820 D16 -0.05399 0.00013 0.02333 0.02137 0.04465 -0.00934 D17 1.17264 -0.00037 -0.03763 -0.04833 -0.08593 1.08672 D18 -3.01323 -0.00025 -0.02560 -0.03894 -0.06445 -3.07767 D19 -0.85446 -0.00047 -0.03637 -0.04715 -0.08361 -0.93807 D20 -1.96485 -0.00025 -0.04586 -0.04907 -0.09489 -2.05974 D21 0.13246 -0.00013 -0.03384 -0.03967 -0.07341 0.05905 D22 2.29122 -0.00035 -0.04461 -0.04788 -0.09257 2.19865 D23 0.01786 -0.00016 -0.00617 -0.00889 -0.01506 0.00280 D24 -3.12216 -0.00025 -0.00210 -0.01321 -0.01530 -3.13746 D25 -3.10445 -0.00012 -0.01358 -0.01422 -0.02783 -3.13228 D26 0.03872 -0.00021 -0.00951 -0.01853 -0.02807 0.01065 D27 -2.16840 -0.00003 -0.02225 0.00596 -0.01639 -2.18480 D28 -0.05364 -0.00006 -0.00045 0.00868 0.00821 -0.04543 D29 2.08286 0.00002 -0.01995 0.00934 -0.01063 2.07223 D30 0.95470 -0.00006 -0.01512 0.01109 -0.00414 0.95056 D31 3.06946 -0.00009 0.00668 0.01381 0.02047 3.08992 D32 -1.07722 -0.00002 -0.01282 0.01447 0.00162 -1.07560 D33 0.00548 -0.00003 0.00019 -0.00244 -0.00228 0.00320 D34 -3.13817 -0.00003 0.00182 -0.00200 -0.00020 -3.13836 D35 -3.13769 0.00006 -0.00390 0.00189 -0.00204 -3.13972 D36 0.00185 0.00006 -0.00227 0.00233 0.00005 0.00190 D37 -0.14198 0.00000 0.02870 0.03846 0.06724 -0.07474 D38 1.84276 0.00026 0.03764 0.04115 0.07873 1.92148 D39 -2.14215 0.00054 0.03277 0.04348 0.07633 -2.06583 D40 1.94137 0.00038 0.04363 0.05369 0.09730 2.03867 D41 -2.35709 0.00064 0.05256 0.05638 0.10879 -2.24830 D42 -0.05881 0.00092 0.04769 0.05871 0.10639 0.04758 D43 -2.29524 0.00005 0.03528 0.04782 0.08326 -2.21198 D44 -0.31051 0.00031 0.04422 0.05052 0.09475 -0.21576 D45 1.98777 0.00059 0.03935 0.05285 0.09235 2.08012 D46 0.11535 0.00006 -0.01721 -0.02797 -0.04523 0.07012 D47 -1.88536 0.00020 -0.02003 -0.02404 -0.04407 -1.92943 D48 2.09683 0.00036 -0.01685 -0.02333 -0.04030 2.05653 D49 2.21970 0.00017 0.00210 -0.02109 -0.01891 2.20079 D50 0.21899 0.00031 -0.00071 -0.01716 -0.01775 0.20124 D51 -2.08200 0.00048 0.00247 -0.01645 -0.01398 -2.09598 D52 -2.01348 -0.00022 -0.00239 -0.02957 -0.03202 -2.04550 D53 2.26899 -0.00008 -0.00520 -0.02563 -0.03086 2.23813 D54 -0.03200 0.00009 -0.00203 -0.02493 -0.02709 -0.05909 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.203474 0.001800 NO RMS Displacement 0.045888 0.001200 NO Predicted change in Energy=-3.583909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034991 -0.840746 0.021379 2 6 0 -1.784313 -1.437892 -0.192883 3 6 0 -0.638283 -0.644332 -0.197327 4 6 0 -0.740017 0.753999 0.022199 5 6 0 -1.986766 1.340410 0.233481 6 6 0 -3.135594 0.536061 0.230221 7 1 0 0.852693 -1.612821 -1.423625 8 1 0 -3.932407 -1.458549 0.026769 9 1 0 -1.710624 -2.511982 -0.353102 10 6 0 0.743999 -1.157006 -0.415626 11 6 0 0.552411 1.497351 0.013711 12 1 0 -2.069714 2.413140 0.398433 13 1 0 -4.112038 0.991530 0.392029 14 1 0 0.696281 2.085010 0.942907 15 8 0 2.571256 0.117692 1.009753 16 16 0 1.804316 0.255619 -0.210130 17 8 0 2.509729 0.501678 -1.449385 18 1 0 0.999465 -1.981939 0.278326 19 1 0 0.579622 2.259119 -0.794637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402387 0.000000 3 C 2.414668 1.393966 0.000000 4 C 2.794659 2.437458 1.419109 0.000000 5 C 2.429239 2.818108 2.437869 1.393880 0.000000 6 C 1.396185 2.429294 2.795119 2.414448 1.402424 7 H 4.218794 2.915326 2.159812 3.198276 4.419288 8 H 1.089525 2.159394 3.400650 3.884166 3.415028 9 H 2.164997 1.088471 2.159235 3.427763 3.906566 10 C 3.817297 2.553600 1.490366 2.458847 3.757060 11 C 4.282080 3.757474 2.459491 1.490978 2.553497 12 H 3.414924 3.906604 3.428128 2.159258 1.088503 13 H 2.157463 3.415043 3.884631 3.400548 2.159545 14 H 4.830285 4.455806 3.245074 2.163850 2.873405 15 O 5.772823 4.778824 3.512672 3.513499 4.782594 16 S 4.967343 3.968190 2.603145 2.603072 3.968106 17 O 5.891449 4.876426 3.576447 3.576321 4.873805 18 H 4.200616 2.875316 2.167407 3.252192 4.467391 19 H 4.831198 4.429242 3.204700 2.161956 2.913315 6 7 8 9 10 6 C 0.000000 7 H 4.822794 0.000000 8 H 2.157492 5.002462 0.000000 9 H 3.414875 2.919778 2.488040 0.000000 10 C 4.281920 1.111595 4.706954 2.804469 0.000000 11 C 3.817373 3.439372 5.371323 4.618509 2.695672 12 H 2.165138 5.297992 4.312509 4.995055 4.617966 13 H 1.089530 5.893030 2.483660 4.312378 5.371183 14 H 4.194095 4.393051 5.900921 5.348380 3.515474 15 O 5.775019 3.445209 6.763758 5.206444 2.644887 16 S 4.967420 2.422648 5.992035 4.476031 1.778204 17 O 5.889986 2.686548 6.893667 5.300506 2.633950 18 H 4.841627 1.747692 4.965942 2.832707 1.107857 19 H 4.221622 3.932189 5.903742 5.310704 3.441014 11 12 13 14 15 11 C 0.000000 12 H 2.803964 0.000000 13 H 4.707023 2.488394 0.000000 14 H 1.108804 2.838107 4.961764 0.000000 15 O 2.640321 5.213578 6.768426 2.718518 0.000000 16 S 1.777433 4.475863 5.992279 2.429795 1.447528 17 O 2.638771 5.295226 6.890469 3.393905 2.489697 18 H 3.517860 5.361996 5.914550 4.132029 2.722859 19 H 1.111061 2.909660 5.002663 1.750138 3.436297 16 17 18 19 16 S 0.000000 17 O 1.447034 0.000000 18 H 2.427559 3.381455 0.000000 19 H 2.419821 2.691209 4.394780 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 3.112237 0.698229 0.022611 2 6 0 1.903629 1.409150 -0.000769 3 6 0 0.698214 0.709764 -0.031958 4 6 0 0.698533 -0.709345 -0.031098 5 6 0 1.903921 -1.408947 -0.008750 6 6 0 3.112491 -0.697941 0.016223 7 1 0 -0.786993 1.959749 -0.978787 8 1 0 4.055987 1.242047 0.048382 9 1 0 1.908382 2.497586 0.006500 10 6 0 -0.648505 1.347473 -0.061409 11 6 0 -0.648563 -1.348162 -0.047208 12 1 0 1.908807 -2.497435 -0.011887 13 1 0 4.056608 -1.241550 0.030675 14 1 0 -0.777426 -2.060162 0.792968 15 8 0 -2.474423 0.002350 1.299509 16 16 0 -1.805719 -0.000459 0.015701 17 8 0 -2.611198 -0.001552 -1.186425 18 1 0 -0.787375 2.071762 0.765312 19 1 0 -0.793258 -1.972363 -0.954894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5287441 0.6758077 0.6000930 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 340.9508008972 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003093 0.003065 0.000199 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101537834233 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9971 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 0.000267960 0.000160878 0.000134757 2 6 0.000356949 0.000313252 -0.000158420 3 6 -0.000578530 -0.000422700 0.000524181 4 6 -0.000351829 0.000321935 0.000291634 5 6 0.000295078 -0.000229278 -0.000301132 6 6 0.000276726 -0.000104142 -0.000164982 7 1 -0.000243411 -0.000103155 0.000336325 8 1 0.000109458 -0.000023312 -0.000123283 9 1 -0.000026180 0.000056498 -0.000098550 10 6 0.000162893 -0.000194529 -0.000965791 11 6 -0.000400327 0.000564079 -0.001140146 12 1 -0.000004316 -0.000083499 0.000094173 13 1 0.000137813 0.000051632 0.000100218 14 1 -0.000058248 -0.000099093 0.000397343 15 8 -0.000892331 -0.000091062 -0.000949733 16 16 0.002089237 -0.000286633 0.000986492 17 8 -0.000259181 0.000289425 -0.000111363 18 1 -0.000414863 -0.000339106 0.000775379 19 1 -0.000466900 0.000218810 0.000372901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089237 RMS 0.000488713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264479 RMS 0.000258438 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.96D-04 DEPred=-3.58D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.7621D+00 1.1101D+00 Trust test= 1.10D+00 RLast= 3.70D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00753 0.01279 0.01497 0.02114 Eigenvalues --- 0.02121 0.02136 0.02161 0.02161 0.02173 Eigenvalues --- 0.02841 0.04510 0.05484 0.05720 0.06313 Eigenvalues --- 0.07054 0.08448 0.08679 0.08838 0.09794 Eigenvalues --- 0.10546 0.13382 0.15931 0.16000 0.16000 Eigenvalues --- 0.16007 0.19629 0.21791 0.22000 0.22661 Eigenvalues --- 0.24153 0.24696 0.26058 0.29940 0.32507 Eigenvalues --- 0.33529 0.34127 0.34367 0.35025 0.35100 Eigenvalues --- 0.35226 0.35235 0.36950 0.41985 0.43096 Eigenvalues --- 0.44825 0.46310 0.46551 0.49764 0.58653 Eigenvalues --- 0.78072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.90992530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21040 -0.21040 Iteration 1 RMS(Cart)= 0.02370405 RMS(Int)= 0.00029108 Iteration 2 RMS(Cart)= 0.00035648 RMS(Int)= 0.00008291 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65013 -0.00038 0.00065 -0.00101 -0.00034 2.64979 R2 2.63841 -0.00021 -0.00058 -0.00055 -0.00108 2.63732 R3 2.05890 -0.00008 0.00000 -0.00024 -0.00025 2.05866 R4 2.63421 -0.00077 0.00005 -0.00223 -0.00221 2.63201 R5 2.05691 -0.00004 0.00018 -0.00016 0.00002 2.05693 R6 2.68173 0.00008 0.00070 -0.00071 -0.00004 2.68169 R7 2.81638 -0.00015 0.00029 -0.00155 -0.00131 2.81508 R8 2.63405 -0.00072 -0.00026 -0.00206 -0.00234 2.63171 R9 2.81754 -0.00030 0.00069 -0.00254 -0.00179 2.81575 R10 2.65020 -0.00041 0.00078 -0.00109 -0.00028 2.64991 R11 2.05697 -0.00007 0.00012 -0.00022 -0.00010 2.05687 R12 2.05891 -0.00009 -0.00004 -0.00027 -0.00031 2.05861 R13 2.10061 -0.00029 -0.00083 -0.00130 -0.00214 2.09848 R14 3.36032 0.00069 -0.00172 0.00268 0.00091 3.36123 R15 2.09355 0.00064 0.00127 0.00175 0.00302 2.09656 R16 2.09534 0.00027 -0.00224 0.00086 -0.00138 2.09395 R17 3.35886 0.00092 -0.00261 0.00511 0.00254 3.36140 R18 2.09960 -0.00013 0.00276 -0.00099 0.00177 2.10137 R19 2.73543 -0.00126 -0.00023 -0.00218 -0.00240 2.73303 R20 2.73450 0.00002 0.00064 0.00009 0.00072 2.73522 A1 2.10251 0.00003 -0.00005 0.00002 -0.00003 2.10249 A2 2.08734 -0.00012 -0.00058 -0.00073 -0.00131 2.08603 A3 2.09333 0.00009 0.00063 0.00071 0.00134 2.09467 A4 2.08436 -0.00011 0.00036 -0.00039 -0.00010 2.08425 A5 2.09792 0.00004 -0.00082 0.00020 -0.00059 2.09733 A6 2.10091 0.00007 0.00047 0.00019 0.00069 2.10160 A7 2.09615 0.00010 -0.00042 0.00045 0.00007 2.09621 A8 2.17384 -0.00028 0.00028 -0.00217 -0.00166 2.17218 A9 2.01319 0.00018 0.00014 0.00173 0.00159 2.01478 A10 2.09684 0.00000 0.00013 0.00019 0.00031 2.09715 A11 2.01335 0.00020 -0.00071 0.00140 0.00050 2.01385 A12 2.17298 -0.00021 0.00061 -0.00158 -0.00080 2.17218 A13 2.08410 -0.00008 0.00015 -0.00031 -0.00021 2.08389 A14 2.10103 0.00006 0.00062 0.00020 0.00085 2.10188 A15 2.09805 0.00002 -0.00077 0.00010 -0.00064 2.09741 A16 2.10238 0.00005 -0.00008 0.00006 -0.00001 2.10237 A17 2.09328 0.00009 0.00061 0.00079 0.00139 2.09467 A18 2.08753 -0.00014 -0.00053 -0.00085 -0.00138 2.08614 A19 1.94397 -0.00011 0.00423 -0.00063 0.00370 1.94767 A20 1.83676 -0.00009 0.00062 -0.00019 -0.00004 1.83672 A21 1.95872 -0.00031 -0.00173 -0.00700 -0.00860 1.95012 A22 1.95222 0.00022 0.00155 0.00307 0.00469 1.95691 A23 1.81330 0.00003 -0.00171 0.00222 0.00046 1.81376 A24 1.96237 0.00027 -0.00277 0.00248 -0.00019 1.96218 A25 1.95189 -0.00013 0.00301 -0.00276 0.00029 1.95218 A26 1.83688 -0.00012 0.00070 -0.00046 0.00000 1.83687 A27 1.94679 -0.00013 -0.00122 -0.00233 -0.00350 1.94330 A28 1.96536 -0.00003 0.00251 -0.00208 0.00045 1.96581 A29 1.81640 -0.00007 -0.00188 0.00025 -0.00165 1.81475 A30 1.94992 0.00048 -0.00306 0.00741 0.00442 1.95434 A31 1.72091 -0.00017 0.00117 -0.00021 0.00060 1.72151 A32 1.91519 -0.00018 -0.00130 -0.00341 -0.00463 1.91055 A33 1.90371 0.00021 0.00118 0.00191 0.00321 1.90691 A34 1.91093 0.00002 0.00207 -0.00066 0.00150 1.91243 A35 1.90966 -0.00013 -0.00254 -0.00129 -0.00374 1.90592 A36 2.07105 0.00019 -0.00032 0.00305 0.00267 2.07372 D1 -0.00117 0.00000 -0.00030 0.00037 0.00007 -0.00110 D2 3.13928 0.00002 -0.00021 0.00158 0.00137 3.14065 D3 -3.14014 -0.00002 -0.00029 -0.00123 -0.00152 3.14152 D4 0.00030 0.00000 -0.00020 -0.00002 -0.00022 0.00008 D5 -0.00407 0.00005 0.00225 0.00233 0.00457 0.00051 D6 3.13750 0.00007 0.00181 0.00298 0.00478 -3.14090 D7 3.13490 0.00008 0.00224 0.00392 0.00617 3.14107 D8 -0.00672 0.00009 0.00180 0.00457 0.00638 -0.00034 D9 0.00715 -0.00009 -0.00336 -0.00407 -0.00743 -0.00027 D10 -3.13953 -0.00005 -0.00533 -0.00148 -0.00681 3.13685 D11 -3.13329 -0.00011 -0.00345 -0.00528 -0.00873 3.14117 D12 0.00322 -0.00007 -0.00542 -0.00270 -0.00812 -0.00490 D13 -0.00803 0.00013 0.00513 0.00515 0.01028 0.00226 D14 3.12762 0.00011 0.00760 0.00650 0.01409 -3.14147 D15 3.13820 0.00009 0.00693 0.00281 0.00973 -3.13525 D16 -0.00934 0.00007 0.00939 0.00415 0.01354 0.00420 D17 1.08672 -0.00024 -0.01808 -0.02469 -0.04274 1.04398 D18 -3.07767 -0.00010 -0.01356 -0.02144 -0.03500 -3.11267 D19 -0.93807 -0.00001 -0.01759 -0.02261 -0.04024 -0.97831 D20 -2.05974 -0.00020 -0.01996 -0.02221 -0.04216 -2.10190 D21 0.05905 -0.00005 -0.01545 -0.01897 -0.03441 0.02464 D22 2.19865 0.00003 -0.01948 -0.02014 -0.03965 2.15900 D23 0.00280 -0.00008 -0.00317 -0.00246 -0.00563 -0.00283 D24 -3.13746 -0.00010 -0.00322 -0.00394 -0.00716 3.13857 D25 -3.13228 -0.00006 -0.00586 -0.00395 -0.00980 3.14110 D26 0.01065 -0.00008 -0.00591 -0.00543 -0.01134 -0.00069 D27 -2.18480 0.00014 -0.00345 0.01738 0.01394 -2.17086 D28 -0.04543 -0.00005 0.00173 0.01293 0.01466 -0.03078 D29 2.07223 0.00039 -0.00224 0.02031 0.01805 2.09028 D30 0.95056 0.00012 -0.00087 0.01880 0.01794 0.96850 D31 3.08992 -0.00007 0.00431 0.01435 0.01866 3.10858 D32 -1.07560 0.00037 0.00034 0.02173 0.02205 -1.05355 D33 0.00320 -0.00002 -0.00048 -0.00125 -0.00173 0.00147 D34 -3.13836 -0.00003 -0.00004 -0.00190 -0.00194 -3.14031 D35 -3.13972 0.00001 -0.00043 0.00023 -0.00020 -3.13993 D36 0.00190 0.00000 0.00001 -0.00042 -0.00041 0.00148 D37 -0.07474 0.00004 0.01415 0.02323 0.03738 -0.03736 D38 1.92148 -0.00008 0.01656 0.02128 0.03780 1.95929 D39 -2.06583 0.00019 0.01606 0.02413 0.04022 -2.02561 D40 2.03867 -0.00004 0.02047 0.02406 0.04450 2.08317 D41 -2.24830 -0.00015 0.02289 0.02211 0.04493 -2.20337 D42 0.04758 0.00011 0.02238 0.02496 0.04735 0.09492 D43 -2.21198 0.00032 0.01752 0.03052 0.04808 -2.16391 D44 -0.21576 0.00021 0.01993 0.02856 0.04850 -0.16726 D45 2.08012 0.00048 0.01943 0.03142 0.05092 2.13103 D46 0.07012 0.00000 -0.00952 -0.02116 -0.03069 0.03944 D47 -1.92943 0.00028 -0.00927 -0.01706 -0.02631 -1.95574 D48 2.05653 0.00011 -0.00848 -0.01954 -0.02807 2.02847 D49 2.20079 -0.00026 -0.00398 -0.02608 -0.03007 2.17072 D50 0.20124 0.00002 -0.00373 -0.02198 -0.02569 0.17555 D51 -2.09598 -0.00015 -0.00294 -0.02446 -0.02745 -2.12343 D52 -2.04550 -0.00004 -0.00674 -0.02219 -0.02892 -2.07441 D53 2.23813 0.00023 -0.00649 -0.01809 -0.02454 2.21360 D54 -0.05909 0.00007 -0.00570 -0.02058 -0.02630 -0.08538 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.100439 0.001800 NO RMS Displacement 0.023700 0.001200 NO Predicted change in Energy=-6.121083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034685 -0.837827 0.004456 2 6 0 -1.783531 -1.435463 -0.204426 3 6 0 -0.636987 -0.644793 -0.191622 4 6 0 -0.738782 0.753036 0.030911 5 6 0 -1.984583 1.339311 0.239978 6 6 0 -3.134320 0.536658 0.224904 7 1 0 0.856676 -1.653482 -1.383823 8 1 0 -3.932556 -1.454684 -0.005282 9 1 0 -1.711314 -2.508062 -0.375037 10 6 0 0.745415 -1.161423 -0.394565 11 6 0 0.552301 1.496835 0.022838 12 1 0 -2.067504 2.410573 0.413881 13 1 0 -4.110009 0.993252 0.387005 14 1 0 0.703324 2.071056 0.958405 15 8 0 2.604082 0.126828 0.967680 16 16 0 1.803952 0.258470 -0.229867 17 8 0 2.470583 0.505757 -1.490607 18 1 0 0.995436 -1.962198 0.331476 19 1 0 0.567527 2.272499 -0.773812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402208 0.000000 3 C 2.413434 1.392797 0.000000 4 C 2.793334 2.436475 1.419088 0.000000 5 C 2.428603 2.817319 2.436999 1.392641 0.000000 6 C 1.395612 2.428625 2.793921 2.413101 1.402274 7 H 4.211330 2.899862 2.160978 3.215320 4.434669 8 H 1.089394 2.158319 3.398738 3.882722 3.414843 9 H 2.164488 1.088481 2.158608 3.427152 3.905789 10 C 3.814851 2.550846 1.489674 2.459476 3.756222 11 C 4.279889 3.755813 2.459059 1.490032 2.551028 12 H 3.413967 3.905757 3.427576 2.158610 1.088449 13 H 2.157665 3.414814 3.883283 3.398482 2.158427 14 H 4.831597 4.453347 3.239573 2.162658 2.876879 15 O 5.801211 4.802680 3.527593 3.527664 4.801615 16 S 4.966808 3.967378 2.602985 2.603478 3.967615 17 O 5.860752 4.849751 3.559231 3.560364 4.851623 18 H 4.196788 2.878766 2.161942 3.235792 4.448466 19 H 4.822422 4.427262 3.209422 2.159349 2.900323 6 7 8 9 10 6 C 0.000000 7 H 4.828329 0.000000 8 H 2.157686 4.987649 0.000000 9 H 3.413970 2.888344 2.486009 0.000000 10 C 4.280136 1.110465 4.703292 2.801666 0.000000 11 C 3.814963 3.463500 5.369003 4.617516 2.697750 12 H 2.164571 5.319691 4.312114 4.994220 4.617928 13 H 1.089369 5.899915 2.485512 4.312035 5.369229 14 H 4.197608 4.402469 5.903467 5.345733 3.504457 15 O 5.800770 3.428191 6.795254 5.231460 2.640065 16 S 4.966965 2.425800 5.991065 4.475698 1.778686 17 O 5.861645 2.697853 6.859279 5.274075 2.637614 18 H 4.828097 1.748374 4.965489 2.850197 1.109453 19 H 4.208830 3.983596 5.893494 5.310922 3.459377 11 12 13 14 15 11 C 0.000000 12 H 2.802001 0.000000 13 H 4.703546 2.486232 0.000000 14 H 1.108072 2.844164 4.965515 0.000000 15 O 2.641865 5.229331 6.794622 2.719005 0.000000 16 S 1.778775 4.475951 5.991275 2.430811 1.446255 17 O 2.636771 5.277276 6.860560 3.401621 2.490900 18 H 3.500934 5.339431 5.899436 4.092128 2.712293 19 H 1.111997 2.893625 4.986312 1.749170 3.432820 16 17 18 19 16 S 0.000000 17 O 1.447417 0.000000 18 H 2.429027 3.403946 0.000000 19 H 2.425064 2.693844 4.397434 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 3.111204 0.698055 0.009322 2 6 0 1.902479 1.408682 -0.004147 3 6 0 0.697939 0.709535 -0.016878 4 6 0 0.698593 -0.709553 -0.016511 5 6 0 1.902953 -1.408635 -0.000710 6 6 0 3.111504 -0.697556 0.011329 7 1 0 -0.786375 1.996293 -0.917373 8 1 0 4.054319 1.243228 0.019226 9 1 0 1.907846 2.497149 -0.004767 10 6 0 -0.647571 1.348790 -0.025966 11 6 0 -0.647198 -1.348955 -0.030932 12 1 0 1.908567 -2.497065 0.002480 13 1 0 4.054835 -1.242281 0.022477 14 1 0 -0.779702 -2.050293 0.816648 15 8 0 -2.507147 -0.000975 1.274055 16 16 0 -1.806270 -0.000253 0.008976 17 8 0 -2.577513 0.001013 -1.215850 18 1 0 -0.778936 2.041812 0.830393 19 1 0 -0.782358 -1.987276 -0.931384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280776 0.6762533 0.6003777 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 340.9978688749 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000814 0.001682 -0.000013 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101612993271 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9971 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 -0.000204697 -0.000023736 0.000017021 2 6 -0.000148618 -0.000395297 -0.000142259 3 6 -0.000294675 -0.000044702 0.000191462 4 6 0.000204057 -0.000066213 0.000240112 5 6 -0.000345334 0.000327089 -0.000037047 6 6 -0.000171941 0.000010213 0.000006305 7 1 -0.000125974 0.000010158 0.000025616 8 1 -0.000043925 0.000016742 -0.000008188 9 1 0.000006600 -0.000017912 0.000022493 10 6 0.000469321 -0.000421349 -0.000409617 11 6 0.000092031 0.000673503 -0.001293379 12 1 0.000003548 0.000026103 -0.000034504 13 1 -0.000040686 -0.000015725 0.000025655 14 1 0.000123536 0.000018572 0.000678114 15 8 -0.000142275 0.000063125 -0.000006429 16 16 0.000911295 0.000193635 -0.000556169 17 8 -0.000250615 -0.000092342 0.000453164 18 1 -0.000030099 0.000009836 0.000291329 19 1 -0.000011549 -0.000271701 0.000536322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293379 RMS 0.000320463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599006 RMS 0.000167808 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.52D-05 DEPred=-6.12D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.8669D+00 5.8046D-01 Trust test= 1.23D+00 RLast= 1.93D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00850 0.01260 0.01522 0.02120 Eigenvalues --- 0.02131 0.02142 0.02159 0.02163 0.02174 Eigenvalues --- 0.02855 0.04333 0.05444 0.05695 0.06276 Eigenvalues --- 0.07144 0.08462 0.08754 0.08843 0.09791 Eigenvalues --- 0.10544 0.13395 0.15988 0.16000 0.16003 Eigenvalues --- 0.16017 0.19755 0.21816 0.22000 0.22666 Eigenvalues --- 0.24165 0.24699 0.26070 0.29958 0.33201 Eigenvalues --- 0.33667 0.34153 0.34207 0.35027 0.35100 Eigenvalues --- 0.35227 0.35263 0.36824 0.41982 0.42910 Eigenvalues --- 0.44848 0.46308 0.46594 0.52470 0.59600 Eigenvalues --- 0.78597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.33306341D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28956 -0.27612 -0.01344 Iteration 1 RMS(Cart)= 0.01480508 RMS(Int)= 0.00011512 Iteration 2 RMS(Cart)= 0.00014018 RMS(Int)= 0.00003831 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64979 0.00030 -0.00006 0.00085 0.00080 2.65059 R2 2.63732 0.00017 -0.00035 0.00043 0.00010 2.63742 R3 2.05866 0.00003 -0.00007 0.00012 0.00005 2.05870 R4 2.63201 0.00047 -0.00064 0.00138 0.00073 2.63273 R5 2.05693 0.00001 0.00002 0.00008 0.00009 2.05702 R6 2.68169 0.00034 0.00003 0.00060 0.00063 2.68231 R7 2.81508 0.00059 -0.00036 0.00189 0.00152 2.81660 R8 2.63171 0.00056 -0.00069 0.00157 0.00087 2.63258 R9 2.81575 0.00050 -0.00047 0.00153 0.00108 2.81683 R10 2.64991 0.00027 -0.00003 0.00079 0.00077 2.65068 R11 2.05687 0.00002 -0.00002 0.00010 0.00008 2.05695 R12 2.05861 0.00003 -0.00009 0.00015 0.00006 2.05867 R13 2.09848 -0.00004 -0.00067 -0.00023 -0.00090 2.09757 R14 3.36123 0.00044 0.00015 0.00085 0.00098 3.36221 R15 2.09656 0.00018 0.00095 0.00029 0.00124 2.09781 R16 2.09395 0.00060 -0.00054 0.00192 0.00138 2.09533 R17 3.36140 0.00031 0.00057 0.00012 0.00069 3.36209 R18 2.10137 -0.00057 0.00069 -0.00219 -0.00150 2.09987 R19 2.73303 -0.00009 -0.00071 -0.00046 -0.00117 2.73185 R20 2.73522 -0.00053 0.00025 -0.00098 -0.00073 2.73449 A1 2.10249 0.00004 -0.00001 0.00005 0.00004 2.10253 A2 2.08603 0.00002 -0.00042 0.00032 -0.00010 2.08593 A3 2.09467 -0.00006 0.00043 -0.00037 0.00006 2.09473 A4 2.08425 -0.00004 -0.00001 -0.00016 -0.00019 2.08407 A5 2.09733 0.00002 -0.00022 0.00011 -0.00010 2.09723 A6 2.10160 0.00002 0.00023 0.00005 0.00029 2.10189 A7 2.09621 0.00004 -0.00001 0.00028 0.00029 2.09650 A8 2.17218 0.00010 -0.00046 0.00038 0.00001 2.17219 A9 2.01478 -0.00014 0.00047 -0.00065 -0.00029 2.01449 A10 2.09715 -0.00011 0.00010 -0.00044 -0.00034 2.09682 A11 2.01385 0.00003 0.00010 0.00016 0.00018 2.01403 A12 2.17218 0.00009 -0.00019 0.00028 0.00016 2.17234 A13 2.08389 0.00001 -0.00005 0.00011 0.00004 2.08393 A14 2.10188 -0.00001 0.00028 -0.00014 0.00015 2.10203 A15 2.09741 0.00000 -0.00023 0.00003 -0.00019 2.09722 A16 2.10237 0.00006 -0.00001 0.00015 0.00015 2.10252 A17 2.09467 -0.00006 0.00044 -0.00037 0.00007 2.09474 A18 2.08614 0.00000 -0.00043 0.00022 -0.00022 2.08593 A19 1.94767 -0.00007 0.00134 -0.00072 0.00068 1.94835 A20 1.83672 0.00008 0.00003 0.00060 0.00044 1.83716 A21 1.95012 -0.00011 -0.00260 -0.00094 -0.00349 1.94663 A22 1.95691 0.00004 0.00146 0.00046 0.00196 1.95887 A23 1.81376 0.00009 0.00002 0.00157 0.00158 1.81533 A24 1.96218 -0.00005 -0.00023 -0.00106 -0.00125 1.96094 A25 1.95218 -0.00006 0.00027 -0.00179 -0.00147 1.95071 A26 1.83687 0.00006 0.00004 0.00053 0.00044 1.83732 A27 1.94330 0.00002 -0.00109 0.00203 0.00097 1.94427 A28 1.96581 -0.00014 0.00029 -0.00322 -0.00290 1.96292 A29 1.81475 0.00006 -0.00060 0.00101 0.00039 1.81514 A30 1.95434 0.00005 0.00108 0.00145 0.00256 1.95690 A31 1.72151 -0.00003 0.00025 0.00003 0.00009 1.72160 A32 1.91055 -0.00003 -0.00142 -0.00053 -0.00191 1.90864 A33 1.90691 0.00006 0.00100 0.00069 0.00174 1.90865 A34 1.91243 -0.00009 0.00057 -0.00180 -0.00118 1.91125 A35 1.90592 0.00004 -0.00125 0.00104 -0.00015 1.90576 A36 2.07372 0.00004 0.00075 0.00049 0.00121 2.07493 D1 -0.00110 0.00000 0.00000 0.00028 0.00028 -0.00081 D2 3.14065 -0.00001 0.00038 0.00001 0.00040 3.14105 D3 3.14152 0.00000 -0.00046 -0.00008 -0.00054 3.14099 D4 0.00008 -0.00001 -0.00008 -0.00034 -0.00042 -0.00033 D5 0.00051 0.00000 0.00147 -0.00032 0.00115 0.00166 D6 -3.14090 0.00001 0.00150 -0.00020 0.00130 -3.13960 D7 3.14107 0.00000 0.00193 0.00004 0.00197 -3.14015 D8 -0.00034 0.00001 0.00196 0.00016 0.00212 0.00178 D9 -0.00027 0.00001 -0.00236 0.00059 -0.00177 -0.00205 D10 3.13685 0.00000 -0.00231 0.00210 -0.00021 3.13663 D11 3.14117 0.00001 -0.00275 0.00086 -0.00189 3.13928 D12 -0.00490 0.00001 -0.00270 0.00236 -0.00033 -0.00523 D13 0.00226 -0.00001 0.00331 -0.00144 0.00186 0.00412 D14 -3.14147 0.00000 0.00457 -0.00058 0.00399 -3.13749 D15 -3.13525 0.00000 0.00326 -0.00282 0.00044 -3.13481 D16 0.00420 0.00001 0.00452 -0.00196 0.00256 0.00677 D17 1.04398 -0.00008 -0.01353 -0.00949 -0.02300 1.02098 D18 -3.11267 -0.00001 -0.01100 -0.00896 -0.01996 -3.13263 D19 -0.97831 -0.00007 -0.01277 -0.01040 -0.02319 -1.00150 D20 -2.10190 -0.00009 -0.01348 -0.00804 -0.02151 -2.12341 D21 0.02464 -0.00002 -0.01095 -0.00751 -0.01846 0.00618 D22 2.15900 -0.00008 -0.01273 -0.00895 -0.02170 2.13730 D23 -0.00283 0.00001 -0.00183 0.00140 -0.00044 -0.00327 D24 3.13857 0.00002 -0.00228 0.00180 -0.00048 3.13809 D25 3.14110 0.00000 -0.00321 0.00045 -0.00276 3.13834 D26 -0.00069 0.00001 -0.00366 0.00086 -0.00280 -0.00349 D27 -2.17086 0.00017 0.00382 0.01500 0.01883 -2.15203 D28 -0.03078 0.00001 0.00435 0.01036 0.01472 -0.01606 D29 2.09028 0.00012 0.00508 0.01358 0.01865 2.10893 D30 0.96850 0.00018 0.00514 0.01590 0.02105 0.98955 D31 3.10858 0.00002 0.00568 0.01127 0.01695 3.12552 D32 -1.05355 0.00013 0.00641 0.01448 0.02088 -1.03268 D33 0.00147 -0.00001 -0.00053 -0.00053 -0.00106 0.00041 D34 -3.14031 -0.00001 -0.00056 -0.00064 -0.00121 -3.14151 D35 -3.13993 -0.00002 -0.00009 -0.00093 -0.00102 -3.14095 D36 0.00148 -0.00002 -0.00012 -0.00105 -0.00117 0.00032 D37 -0.03736 0.00002 0.01173 0.01190 0.02362 -0.01374 D38 1.95929 -0.00011 0.01200 0.00974 0.02173 1.98101 D39 -2.02561 -0.00003 0.01267 0.01051 0.02319 -2.00241 D40 2.08317 0.00002 0.01419 0.01167 0.02585 2.10902 D41 -2.20337 -0.00011 0.01447 0.00951 0.02395 -2.17942 D42 0.09492 -0.00003 0.01514 0.01028 0.02542 0.12034 D43 -2.16391 0.00012 0.01504 0.01327 0.02833 -2.13558 D44 -0.16726 0.00000 0.01532 0.01112 0.02643 -0.14083 D45 2.13103 0.00007 0.01598 0.01188 0.02790 2.15893 D46 0.03944 -0.00002 -0.00949 -0.01287 -0.02236 0.01707 D47 -1.95574 0.00006 -0.00821 -0.01171 -0.01990 -1.97564 D48 2.02847 0.00005 -0.00867 -0.01176 -0.02045 2.00802 D49 2.17072 -0.00013 -0.00896 -0.01660 -0.02557 2.14515 D50 0.17555 -0.00005 -0.00768 -0.01544 -0.02311 0.15244 D51 -2.12343 -0.00006 -0.00814 -0.01549 -0.02365 -2.14709 D52 -2.07441 -0.00011 -0.00880 -0.01648 -0.02528 -2.09969 D53 2.21360 -0.00003 -0.00752 -0.01532 -0.02281 2.19078 D54 -0.08538 -0.00004 -0.00798 -0.01538 -0.02336 -0.10874 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.055075 0.001800 NO RMS Displacement 0.014801 0.001200 NO Predicted change in Energy=-1.811828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036103 -0.836771 -0.003946 2 6 0 -1.784146 -1.435530 -0.207583 3 6 0 -0.636648 -0.645729 -0.187021 4 6 0 -0.738148 0.752406 0.035844 5 6 0 -1.984931 1.339509 0.239744 6 6 0 -3.135481 0.537451 0.218577 7 1 0 0.857595 -1.674334 -1.362854 8 1 0 -3.934588 -1.452639 -0.020234 9 1 0 -1.712329 -2.507884 -0.380200 10 6 0 0.747110 -1.163505 -0.383610 11 6 0 0.553759 1.495944 0.031087 12 1 0 -2.068114 2.410681 0.414327 13 1 0 -4.111413 0.994633 0.377735 14 1 0 0.710363 2.054211 0.976210 15 8 0 2.625868 0.133689 0.938535 16 16 0 1.804299 0.260740 -0.244150 17 8 0 2.445613 0.508565 -1.517414 18 1 0 0.997445 -1.949487 0.359298 19 1 0 0.564875 2.284393 -0.751851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402632 0.000000 3 C 2.414000 1.393183 0.000000 4 C 2.794219 2.437300 1.419420 0.000000 5 C 2.429103 2.818023 2.437450 1.393101 0.000000 6 C 1.395664 2.429068 2.794386 2.413877 1.402680 7 H 4.208209 2.893177 2.161798 3.223634 4.442017 8 H 1.089420 2.158656 3.399314 3.883632 3.415383 9 H 2.164847 1.088530 2.159173 3.428062 3.906542 10 C 3.816228 2.551909 1.490478 2.460213 3.757352 11 C 4.281343 3.757167 2.459960 1.490603 2.552050 12 H 3.414367 3.906501 3.428172 2.159152 1.088490 13 H 2.157780 3.415327 3.883778 3.399188 2.158682 14 H 4.832648 4.449969 3.233762 2.162676 2.884058 15 O 5.821337 4.819155 3.538132 3.537550 4.816822 16 S 4.969076 3.969333 2.604453 2.604644 3.969403 17 O 5.843775 4.835909 3.550023 3.550831 4.838159 18 H 4.199951 2.884919 2.160674 3.227558 4.441436 19 H 4.823698 4.433052 3.216878 2.159935 2.894404 6 7 8 9 10 6 C 0.000000 7 H 4.830898 0.000000 8 H 2.157790 4.981646 0.000000 9 H 3.414376 2.874878 2.486273 0.000000 10 C 4.281401 1.109987 4.704672 2.802892 0.000000 11 C 3.816328 3.476500 5.370479 4.618978 2.698524 12 H 2.164852 5.329681 4.312518 4.995012 4.619199 13 H 1.089399 5.902887 2.485716 4.312504 5.370517 14 H 4.202985 4.403968 5.904783 5.340598 3.493444 15 O 5.820181 3.419375 6.817276 5.247563 2.638278 16 S 4.969116 2.427397 5.993383 4.477775 1.779206 17 O 5.844921 2.703837 6.840675 5.261245 2.639364 18 H 4.825531 1.749593 4.971505 2.863833 1.110111 19 H 4.205493 4.016282 5.894560 5.318806 3.472292 11 12 13 14 15 11 C 0.000000 12 H 2.803184 0.000000 13 H 4.704818 2.486283 0.000000 14 H 1.108802 2.857047 4.972967 0.000000 15 O 2.640612 5.243372 6.815180 2.712744 0.000000 16 S 1.779139 4.477882 5.993413 2.429508 1.445635 17 O 2.636642 5.265302 6.842692 3.408558 2.490925 18 H 3.489352 5.330268 5.896492 4.061107 2.706824 19 H 1.111201 2.882456 4.980674 1.749384 3.425000 16 17 18 19 16 S 0.000000 17 O 1.447031 0.000000 18 H 2.429047 3.414858 0.000000 19 H 2.426748 2.697559 4.398580 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 3.112405 0.697822 0.002241 2 6 0 1.903428 1.408960 -0.003604 3 6 0 0.698451 0.709690 -0.006735 4 6 0 0.698615 -0.709730 -0.006531 5 6 0 1.903440 -1.409058 0.001763 6 6 0 3.112431 -0.697838 0.005892 7 1 0 -0.784908 2.014043 -0.885189 8 1 0 4.055672 1.242872 0.004125 9 1 0 1.909179 2.497472 -0.005920 10 6 0 -0.647782 1.349363 -0.006856 11 6 0 -0.647848 -1.349147 -0.015579 12 1 0 1.909226 -2.497527 0.005246 13 1 0 4.055686 -1.242830 0.012303 14 1 0 -0.782589 -2.036130 0.844270 15 8 0 -2.528985 -0.001661 1.256600 16 16 0 -1.807435 0.000043 0.003914 17 8 0 -2.556463 0.001447 -1.234171 18 1 0 -0.777987 2.024925 0.864356 19 1 0 -0.780577 -2.002189 -0.904783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275060 0.6758766 0.6000225 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 340.9554097312 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000137 0.001089 0.000045 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101635830725 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9971 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 0.000166370 -0.000039676 -0.000056504 2 6 -0.000079599 0.000058663 -0.000017401 3 6 -0.000171178 0.000032715 0.000062914 4 6 0.000062138 -0.000086630 0.000134974 5 6 -0.000150762 -0.000093685 -0.000064465 6 6 0.000191096 0.000085712 0.000032372 7 1 -0.000074018 0.000035323 -0.000023609 8 1 -0.000005241 0.000027978 0.000024353 9 1 0.000025971 0.000057815 0.000048821 10 6 -0.000036270 -0.000242609 -0.000073239 11 6 -0.000221847 0.000328963 -0.000643592 12 1 0.000030627 -0.000035151 -0.000057724 13 1 -0.000011068 -0.000024637 -0.000018931 14 1 0.000027121 -0.000018798 0.000408701 15 8 0.000338214 0.000031990 0.000499003 16 16 -0.000096152 0.000145131 -0.000880059 17 8 -0.000074577 -0.000172132 0.000315511 18 1 0.000048292 0.000126236 0.000005524 19 1 0.000030883 -0.000217210 0.000303351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880059 RMS 0.000208437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597637 RMS 0.000096062 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.28D-05 DEPred=-1.81D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.8669D+00 3.7299D-01 Trust test= 1.26D+00 RLast= 1.24D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00859 0.01227 0.01524 0.02120 Eigenvalues --- 0.02133 0.02149 0.02160 0.02166 0.02174 Eigenvalues --- 0.02819 0.04124 0.05402 0.05707 0.06248 Eigenvalues --- 0.07269 0.08474 0.08828 0.08937 0.09796 Eigenvalues --- 0.10550 0.13479 0.15994 0.16000 0.16004 Eigenvalues --- 0.16020 0.19767 0.21841 0.22000 0.22661 Eigenvalues --- 0.24107 0.24697 0.25933 0.29947 0.32795 Eigenvalues --- 0.33607 0.33747 0.34213 0.35027 0.35104 Eigenvalues --- 0.35227 0.35259 0.36857 0.41981 0.42897 Eigenvalues --- 0.44973 0.46302 0.46572 0.55497 0.61470 Eigenvalues --- 0.78474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.14791872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49099 -0.45196 -0.12726 0.08823 Iteration 1 RMS(Cart)= 0.00856951 RMS(Int)= 0.00004483 Iteration 2 RMS(Cart)= 0.00004860 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65059 -0.00018 0.00011 -0.00059 -0.00048 2.65011 R2 2.63742 -0.00005 0.00025 -0.00034 -0.00011 2.63732 R3 2.05870 -0.00001 0.00002 -0.00008 -0.00006 2.05864 R4 2.63273 -0.00012 0.00025 -0.00049 -0.00023 2.63251 R5 2.05702 -0.00006 -0.00003 -0.00019 -0.00022 2.05680 R6 2.68231 -0.00008 0.00001 -0.00028 -0.00025 2.68206 R7 2.81660 0.00002 0.00058 -0.00008 0.00052 2.81712 R8 2.63258 -0.00008 0.00045 -0.00050 -0.00006 2.63252 R9 2.81683 -0.00005 0.00017 -0.00011 0.00004 2.81687 R10 2.65068 -0.00021 0.00004 -0.00061 -0.00058 2.65011 R11 2.05695 -0.00005 -0.00002 -0.00015 -0.00017 2.05678 R12 2.05867 0.00000 0.00003 -0.00006 -0.00003 2.05864 R13 2.09757 0.00000 -0.00018 -0.00012 -0.00029 2.09728 R14 3.36221 0.00010 0.00124 -0.00066 0.00060 3.36281 R15 2.09781 -0.00007 0.00020 -0.00022 -0.00002 2.09778 R16 2.09533 0.00034 0.00156 0.00027 0.00184 2.09717 R17 3.36209 0.00013 0.00153 -0.00040 0.00110 3.36319 R18 2.09987 -0.00037 -0.00183 -0.00028 -0.00211 2.09775 R19 2.73185 0.00060 -0.00057 0.00122 0.00065 2.73250 R20 2.73449 -0.00034 -0.00060 -0.00027 -0.00087 2.73362 A1 2.10253 0.00001 0.00004 0.00003 0.00007 2.10260 A2 2.08593 0.00002 0.00014 0.00003 0.00017 2.08609 A3 2.09473 -0.00004 -0.00018 -0.00005 -0.00024 2.09449 A4 2.08407 -0.00002 -0.00025 0.00000 -0.00022 2.08385 A5 2.09723 0.00004 0.00027 0.00003 0.00029 2.09751 A6 2.10189 -0.00002 -0.00002 -0.00003 -0.00007 2.10182 A7 2.09650 0.00002 0.00032 -0.00004 0.00027 2.09677 A8 2.17219 -0.00002 -0.00018 0.00001 -0.00024 2.17195 A9 2.01449 0.00000 -0.00014 0.00003 -0.00003 2.01446 A10 2.09682 -0.00002 -0.00021 0.00000 -0.00019 2.09662 A11 2.01403 0.00006 0.00041 0.00006 0.00050 2.01453 A12 2.17234 -0.00004 -0.00021 -0.00007 -0.00031 2.17203 A13 2.08393 0.00000 -0.00005 0.00000 -0.00003 2.08390 A14 2.10203 -0.00003 -0.00015 -0.00007 -0.00023 2.10180 A15 2.09722 0.00003 0.00020 0.00007 0.00026 2.09748 A16 2.10252 0.00001 0.00011 0.00001 0.00011 2.10263 A17 2.09474 -0.00004 -0.00017 -0.00007 -0.00023 2.09451 A18 2.08593 0.00002 0.00006 0.00006 0.00012 2.08605 A19 1.94835 -0.00001 -0.00130 0.00055 -0.00076 1.94758 A20 1.83716 0.00001 -0.00005 -0.00012 -0.00002 1.83714 A21 1.94663 0.00000 -0.00132 0.00086 -0.00050 1.94613 A22 1.95887 0.00003 0.00050 0.00016 0.00064 1.95951 A23 1.81533 0.00005 0.00151 0.00016 0.00167 1.81700 A24 1.96094 -0.00007 0.00054 -0.00160 -0.00108 1.95986 A25 1.95071 -0.00003 -0.00197 -0.00055 -0.00253 1.94818 A26 1.83732 -0.00001 -0.00008 -0.00017 -0.00023 1.83709 A27 1.94427 0.00003 0.00085 0.00115 0.00200 1.94627 A28 1.96292 -0.00004 -0.00246 -0.00051 -0.00296 1.95996 A29 1.81514 0.00005 0.00092 0.00044 0.00136 1.81650 A30 1.95690 0.00000 0.00271 -0.00035 0.00235 1.95925 A31 1.72160 -0.00006 -0.00042 0.00031 -0.00005 1.72155 A32 1.90864 0.00003 -0.00057 0.00015 -0.00043 1.90821 A33 1.90865 0.00000 0.00048 -0.00021 0.00025 1.90890 A34 1.91125 -0.00005 -0.00139 -0.00043 -0.00184 1.90941 A35 1.90576 0.00011 0.00084 0.00095 0.00178 1.90754 A36 2.07493 -0.00004 0.00083 -0.00060 0.00024 2.07517 D1 -0.00081 0.00000 0.00027 0.00021 0.00047 -0.00034 D2 3.14105 -0.00001 0.00034 0.00004 0.00038 3.14143 D3 3.14099 0.00000 -0.00020 0.00024 0.00004 3.14103 D4 -0.00033 -0.00001 -0.00013 0.00008 -0.00005 -0.00038 D5 0.00166 -0.00001 -0.00020 -0.00037 -0.00057 0.00108 D6 -3.13960 -0.00002 0.00007 -0.00079 -0.00072 -3.14033 D7 -3.14015 -0.00002 0.00027 -0.00041 -0.00015 -3.14029 D8 0.00178 -0.00002 0.00053 -0.00083 -0.00029 0.00148 D9 -0.00205 0.00003 0.00025 0.00058 0.00083 -0.00122 D10 3.13663 0.00001 0.00186 0.00127 0.00314 3.13977 D11 3.13928 0.00004 0.00018 0.00074 0.00092 3.14019 D12 -0.00523 0.00002 0.00179 0.00144 0.00323 -0.00200 D13 0.00412 -0.00004 -0.00084 -0.00121 -0.00205 0.00207 D14 -3.13749 -0.00003 -0.00068 -0.00105 -0.00173 -3.13922 D15 -3.13481 -0.00003 -0.00231 -0.00185 -0.00415 -3.13897 D16 0.00677 -0.00002 -0.00215 -0.00169 -0.00384 0.00293 D17 1.02098 -0.00001 -0.00538 -0.00352 -0.00890 1.01207 D18 -3.13263 0.00002 -0.00548 -0.00308 -0.00857 -3.14120 D19 -1.00150 -0.00006 -0.00558 -0.00461 -0.01018 -1.01168 D20 -2.12341 -0.00002 -0.00383 -0.00285 -0.00669 -2.13010 D21 0.00618 0.00001 -0.00393 -0.00241 -0.00636 -0.00019 D22 2.13730 -0.00008 -0.00403 -0.00394 -0.00797 2.12933 D23 -0.00327 0.00003 0.00090 0.00104 0.00193 -0.00133 D24 3.13809 0.00004 0.00084 0.00114 0.00198 3.14007 D25 3.13834 0.00002 0.00072 0.00087 0.00159 3.13993 D26 -0.00349 0.00003 0.00066 0.00097 0.00163 -0.00185 D27 -2.15203 0.00009 0.01123 0.00593 0.01717 -2.13485 D28 -0.01606 0.00002 0.00708 0.00488 0.01197 -0.00409 D29 2.10893 0.00003 0.01080 0.00500 0.01581 2.12474 D30 0.98955 0.00010 0.01140 0.00610 0.01750 1.00705 D31 3.12552 0.00003 0.00724 0.00505 0.01230 3.13782 D32 -1.03268 0.00004 0.01097 0.00516 0.01613 -1.01654 D33 0.00041 0.00000 -0.00039 -0.00026 -0.00064 -0.00023 D34 -3.14151 0.00000 -0.00065 0.00016 -0.00049 3.14118 D35 -3.14095 -0.00001 -0.00033 -0.00036 -0.00068 3.14156 D36 0.00032 -0.00001 -0.00059 0.00006 -0.00053 -0.00022 D37 -0.01374 0.00000 0.00712 0.00464 0.01176 -0.00198 D38 1.98101 -0.00006 0.00520 0.00435 0.00955 1.99057 D39 -2.00241 -0.00009 0.00622 0.00351 0.00973 -1.99269 D40 2.10902 0.00001 0.00584 0.00533 0.01117 2.12019 D41 -2.17942 -0.00006 0.00392 0.00504 0.00897 -2.17045 D42 0.12034 -0.00009 0.00494 0.00420 0.00915 0.12949 D43 -2.13558 0.00004 0.00844 0.00458 0.01300 -2.12258 D44 -0.14083 -0.00003 0.00651 0.00429 0.01080 -0.13003 D45 2.15893 -0.00006 0.00754 0.00345 0.01097 2.16990 D46 0.01707 -0.00001 -0.00819 -0.00547 -0.01365 0.00342 D47 -1.97564 -0.00001 -0.00691 -0.00564 -0.01255 -1.98819 D48 2.00802 -0.00001 -0.00758 -0.00526 -0.01282 1.99519 D49 2.14515 -0.00008 -0.01206 -0.00655 -0.01860 2.12655 D50 0.15244 -0.00008 -0.01078 -0.00672 -0.01750 0.13494 D51 -2.14709 -0.00007 -0.01145 -0.00633 -0.01778 -2.16486 D52 -2.09969 -0.00004 -0.01071 -0.00656 -0.01728 -2.11697 D53 2.19078 -0.00004 -0.00944 -0.00673 -0.01618 2.17461 D54 -0.10874 -0.00004 -0.01011 -0.00635 -0.01645 -0.12519 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.033698 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-5.958205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036032 -0.836394 -0.006463 2 6 0 -1.784005 -1.435810 -0.205931 3 6 0 -0.636552 -0.646203 -0.183676 4 6 0 -0.737953 0.752044 0.037666 5 6 0 -1.985229 1.339937 0.235999 6 6 0 -3.135625 0.538239 0.213048 7 1 0 0.855246 -1.681960 -1.355555 8 1 0 -3.934764 -1.451809 -0.023966 9 1 0 -1.711822 -2.508338 -0.376566 10 6 0 0.747443 -1.164334 -0.379765 11 6 0 0.554106 1.495378 0.037306 12 1 0 -2.068469 2.411502 0.407566 13 1 0 -4.111982 0.995820 0.368298 14 1 0 0.712985 2.039729 0.991265 15 8 0 2.637268 0.137150 0.922513 16 16 0 1.803938 0.261967 -0.252574 17 8 0 2.432055 0.509451 -1.531945 18 1 0 1.000142 -1.943677 0.369293 19 1 0 0.564278 2.293651 -0.734019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402376 0.000000 3 C 2.413521 1.393062 0.000000 4 C 2.793967 2.437267 1.419286 0.000000 5 C 2.428866 2.817900 2.437172 1.393072 0.000000 6 C 1.395608 2.428845 2.793861 2.413566 1.402375 7 H 4.204412 2.889269 2.161377 3.225481 4.442207 8 H 1.089386 2.158502 3.398928 3.883346 3.414984 9 H 2.164695 1.088413 2.158925 3.427842 3.906303 10 C 3.815964 2.551890 1.490755 2.460316 3.757397 11 C 4.281141 3.757365 2.460258 1.490624 2.551835 12 H 3.414151 3.906291 3.427757 2.158912 1.088401 13 H 2.157574 3.414973 3.883238 3.398944 2.158472 14 H 4.829356 4.443828 3.227378 2.161644 2.887991 15 O 5.830705 4.826515 3.543331 3.543045 4.825503 16 S 4.969133 3.969629 2.604901 2.604923 3.969699 17 O 5.834241 4.828821 3.545379 3.545628 4.829878 18 H 4.202139 2.887955 2.160550 3.224572 4.439856 19 H 4.825843 4.438715 3.222982 2.160522 2.889722 6 7 8 9 10 6 C 0.000000 7 H 4.828753 0.000000 8 H 2.157567 4.976977 0.000000 9 H 3.414160 2.869000 2.486373 0.000000 10 C 4.281167 1.109831 4.704497 2.802559 0.000000 11 C 3.815902 3.482273 5.370254 4.619032 2.699148 12 H 2.164664 5.330398 4.312129 4.994685 4.619075 13 H 1.089384 5.900469 2.485190 4.312159 5.370277 14 H 4.203795 4.402133 5.901111 5.332500 3.485245 15 O 5.830138 3.416776 6.827315 5.253646 2.638414 16 S 4.969146 2.428051 5.993496 4.477782 1.779521 17 O 5.834799 2.705498 6.830588 5.254871 2.639506 18 H 4.825856 1.750597 4.974926 2.868780 1.110098 19 H 4.203295 4.034409 5.896951 5.326115 3.480907 11 12 13 14 15 11 C 0.000000 12 H 2.802548 0.000000 13 H 4.704412 2.486291 0.000000 14 H 1.109774 2.866253 4.975755 0.000000 15 O 2.639686 5.251839 6.826188 2.706917 0.000000 16 S 1.779723 4.477926 5.993508 2.428529 1.445977 17 O 2.638426 5.256826 6.831683 3.415193 2.491001 18 H 3.483714 5.327797 5.896987 4.041884 2.704824 19 H 1.110084 2.872014 4.976633 1.750199 3.419340 16 17 18 19 16 S 0.000000 17 O 1.446571 0.000000 18 H 2.428512 3.418028 0.000000 19 H 2.428227 2.703451 4.400253 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 3.112225 0.697833 -0.000236 2 6 0 1.903522 1.408955 -0.001316 3 6 0 0.698733 0.709594 -0.001013 4 6 0 0.698695 -0.709691 -0.001120 5 6 0 1.903556 -1.408944 0.000970 6 6 0 3.112230 -0.697773 0.001545 7 1 0 -0.782166 2.019444 -0.874388 8 1 0 4.055606 1.242620 -0.001002 9 1 0 1.909052 2.497353 -0.002547 10 6 0 -0.647676 1.349542 0.000179 11 6 0 -0.647584 -1.349603 -0.003965 12 1 0 1.909164 -2.497330 0.002331 13 1 0 4.055604 -1.242565 0.003569 14 1 0 -0.781955 -2.023369 0.867575 15 8 0 -2.540451 -0.000770 1.247292 16 16 0 -1.807672 0.000059 0.000743 17 8 0 -2.545181 0.000755 -1.243704 18 1 0 -0.779515 2.018506 0.876206 19 1 0 -0.780199 -2.014956 -0.882603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274168 0.6758642 0.6000096 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 340.9567161813 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 0.000580 0.000000 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644083785 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9971 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 -0.000030203 -0.000095327 -0.000038265 2 6 -0.000028821 -0.000045923 -0.000008780 3 6 0.000198542 0.000057158 -0.000039327 4 6 0.000140699 -0.000050525 0.000021374 5 6 -0.000033066 0.000045425 0.000008464 6 6 -0.000039685 0.000092148 0.000037310 7 1 0.000001573 -0.000007186 -0.000015865 8 1 -0.000028459 -0.000004143 0.000025767 9 1 0.000016223 -0.000011794 0.000017852 10 6 -0.000163374 0.000002885 0.000060115 11 6 -0.000033743 -0.000046160 -0.000015110 12 1 0.000011460 0.000022043 -0.000020665 13 1 -0.000035260 -0.000003387 -0.000017480 14 1 -0.000008698 -0.000031364 0.000038621 15 8 0.000244747 0.000022108 0.000292485 16 16 -0.000337112 0.000093295 -0.000403245 17 8 0.000015983 -0.000069013 0.000095743 18 1 0.000058675 0.000056601 -0.000067145 19 1 0.000050518 -0.000026841 0.000028151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403245 RMS 0.000102426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376833 RMS 0.000048778 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.25D-06 DEPred=-5.96D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 1.8669D+00 2.1769D-01 Trust test= 1.39D+00 RLast= 7.26D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00690 0.01223 0.01494 0.02119 Eigenvalues --- 0.02120 0.02137 0.02161 0.02163 0.02173 Eigenvalues --- 0.02802 0.04149 0.05433 0.05717 0.06236 Eigenvalues --- 0.07149 0.08475 0.08788 0.08905 0.09789 Eigenvalues --- 0.10548 0.13413 0.15949 0.16000 0.16001 Eigenvalues --- 0.16014 0.19784 0.21855 0.22000 0.22677 Eigenvalues --- 0.24138 0.24695 0.26188 0.29996 0.32306 Eigenvalues --- 0.33658 0.33859 0.34217 0.35030 0.35114 Eigenvalues --- 0.35227 0.35273 0.37204 0.41984 0.43798 Eigenvalues --- 0.44996 0.46309 0.46726 0.57036 0.59868 Eigenvalues --- 0.77534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.73283291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37956 -0.42745 -0.04655 0.11066 -0.01622 Iteration 1 RMS(Cart)= 0.00230667 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00007 -0.00014 0.00023 0.00009 2.65020 R2 2.63732 0.00011 0.00001 0.00035 0.00036 2.63768 R3 2.05864 0.00003 0.00000 0.00009 0.00008 2.05872 R4 2.63251 0.00009 0.00009 0.00016 0.00025 2.63275 R5 2.05680 0.00001 -0.00008 0.00009 0.00001 2.05682 R6 2.68206 -0.00003 -0.00007 -0.00002 -0.00009 2.68197 R7 2.81712 -0.00011 0.00027 -0.00060 -0.00033 2.81679 R8 2.63252 0.00009 0.00014 0.00014 0.00028 2.63281 R9 2.81687 -0.00007 0.00019 -0.00036 -0.00018 2.81669 R10 2.65011 0.00007 -0.00017 0.00025 0.00008 2.65019 R11 2.05678 0.00002 -0.00005 0.00009 0.00005 2.05683 R12 2.05864 0.00003 0.00001 0.00008 0.00010 2.05873 R13 2.09728 0.00002 0.00007 0.00001 0.00008 2.09735 R14 3.36281 -0.00003 -0.00004 0.00008 0.00005 3.36285 R15 2.09778 -0.00007 -0.00026 -0.00001 -0.00027 2.09751 R16 2.09717 0.00002 0.00059 -0.00021 0.00038 2.09755 R17 3.36319 -0.00010 -0.00005 -0.00020 -0.00025 3.36294 R18 2.09775 -0.00004 -0.00068 0.00021 -0.00047 2.09729 R19 2.73250 0.00038 0.00051 0.00027 0.00078 2.73328 R20 2.73362 -0.00009 -0.00031 0.00004 -0.00028 2.73334 A1 2.10260 -0.00002 0.00002 -0.00006 -0.00003 2.10256 A2 2.08609 0.00003 0.00015 0.00004 0.00018 2.08628 A3 2.09449 -0.00001 -0.00017 0.00002 -0.00015 2.09434 A4 2.08385 0.00001 -0.00004 0.00006 0.00003 2.08387 A5 2.09751 0.00001 0.00011 0.00003 0.00014 2.09765 A6 2.10182 -0.00002 -0.00007 -0.00009 -0.00016 2.10166 A7 2.09677 0.00000 0.00005 -0.00003 0.00002 2.09679 A8 2.17195 -0.00001 0.00009 -0.00012 -0.00004 2.17192 A9 2.01446 0.00001 -0.00014 0.00014 0.00002 2.01448 A10 2.09662 0.00002 -0.00008 0.00010 0.00002 2.09664 A11 2.01453 -0.00001 0.00008 -0.00002 0.00007 2.01460 A12 2.17203 -0.00001 0.00000 -0.00008 -0.00009 2.17194 A13 2.08390 0.00001 0.00002 0.00001 0.00003 2.08393 A14 2.10180 -0.00002 -0.00013 -0.00005 -0.00018 2.10162 A15 2.09748 0.00001 0.00011 0.00005 0.00015 2.09764 A16 2.10263 -0.00002 0.00003 -0.00008 -0.00005 2.10258 A17 2.09451 -0.00001 -0.00018 0.00001 -0.00016 2.09434 A18 2.08605 0.00003 0.00015 0.00007 0.00021 2.08626 A19 1.94758 0.00001 -0.00035 -0.00002 -0.00038 1.94720 A20 1.83714 0.00000 0.00002 -0.00010 -0.00006 1.83708 A21 1.94613 0.00004 0.00066 0.00020 0.00085 1.94698 A22 1.95951 0.00000 -0.00017 0.00013 -0.00005 1.95946 A23 1.81700 0.00000 0.00038 -0.00024 0.00014 1.81714 A24 1.95986 -0.00004 -0.00055 0.00005 -0.00050 1.95936 A25 1.94818 0.00000 -0.00068 -0.00019 -0.00088 1.94729 A26 1.83709 0.00001 -0.00005 -0.00002 -0.00006 1.83703 A27 1.94627 0.00002 0.00095 0.00003 0.00098 1.94724 A28 1.95996 0.00000 -0.00083 0.00017 -0.00067 1.95928 A29 1.81650 0.00001 0.00051 -0.00007 0.00045 1.81695 A30 1.95925 -0.00004 0.00012 0.00007 0.00018 1.95943 A31 1.72155 0.00000 0.00001 -0.00001 0.00003 1.72158 A32 1.90821 0.00003 0.00027 0.00008 0.00033 1.90855 A33 1.90890 -0.00001 -0.00020 0.00006 -0.00015 1.90875 A34 1.90941 -0.00002 -0.00062 -0.00011 -0.00074 1.90867 A35 1.90754 0.00005 0.00084 0.00019 0.00102 1.90857 A36 2.07517 -0.00004 -0.00024 -0.00018 -0.00042 2.07475 D1 -0.00034 0.00000 0.00013 0.00011 0.00025 -0.00010 D2 3.14143 0.00000 -0.00002 0.00009 0.00007 3.14150 D3 3.14103 0.00001 0.00016 0.00021 0.00037 3.14140 D4 -0.00038 0.00000 0.00001 0.00019 0.00019 -0.00019 D5 0.00108 -0.00001 -0.00053 -0.00031 -0.00085 0.00024 D6 -3.14033 -0.00001 -0.00065 -0.00025 -0.00090 -3.14123 D7 -3.14029 -0.00002 -0.00056 -0.00041 -0.00097 -3.14126 D8 0.00148 -0.00002 -0.00068 -0.00035 -0.00103 0.00046 D9 -0.00122 0.00002 0.00084 0.00019 0.00103 -0.00019 D10 3.13977 0.00001 0.00143 0.00017 0.00160 3.14137 D11 3.14019 0.00002 0.00100 0.00021 0.00121 3.14141 D12 -0.00200 0.00001 0.00159 0.00019 0.00178 -0.00023 D13 0.00207 -0.00003 -0.00144 -0.00030 -0.00174 0.00033 D14 -3.13922 -0.00002 -0.00159 -0.00042 -0.00201 -3.14123 D15 -3.13897 -0.00002 -0.00198 -0.00028 -0.00226 -3.14123 D16 0.00293 -0.00001 -0.00213 -0.00040 -0.00253 0.00039 D17 1.01207 0.00000 0.00036 -0.00061 -0.00025 1.01183 D18 -3.14120 0.00001 -0.00004 -0.00052 -0.00056 3.14143 D19 -1.01168 -0.00002 -0.00031 -0.00042 -0.00072 -1.01241 D20 -2.13010 0.00000 0.00093 -0.00063 0.00030 -2.12980 D21 -0.00019 0.00000 0.00053 -0.00055 -0.00002 -0.00020 D22 2.12933 -0.00003 0.00026 -0.00044 -0.00018 2.12915 D23 -0.00133 0.00002 0.00104 0.00010 0.00114 -0.00019 D24 3.14007 0.00002 0.00120 0.00014 0.00134 3.14140 D25 3.13993 0.00001 0.00121 0.00023 0.00144 3.14137 D26 -0.00185 0.00002 0.00137 0.00027 0.00164 -0.00022 D27 -2.13485 0.00001 0.00403 0.00104 0.00507 -2.12978 D28 -0.00409 0.00001 0.00259 0.00113 0.00371 -0.00037 D29 2.12474 -0.00002 0.00323 0.00122 0.00445 2.12919 D30 1.00705 0.00002 0.00387 0.00091 0.00478 1.01184 D31 3.13782 0.00002 0.00243 0.00100 0.00343 3.14125 D32 -1.01654 -0.00001 0.00307 0.00110 0.00417 -1.01237 D33 -0.00023 0.00000 -0.00007 0.00020 0.00014 -0.00009 D34 3.14118 0.00000 0.00005 0.00014 0.00019 3.14137 D35 3.14156 0.00000 -0.00022 0.00017 -0.00006 3.14150 D36 -0.00022 0.00000 -0.00011 0.00011 0.00000 -0.00022 D37 -0.00198 0.00000 0.00089 0.00106 0.00196 -0.00002 D38 1.99057 -0.00001 0.00029 0.00097 0.00127 1.99183 D39 -1.99269 -0.00004 0.00002 0.00084 0.00086 -1.99183 D40 2.12019 0.00002 0.00038 0.00105 0.00143 2.12162 D41 -2.17045 0.00000 -0.00022 0.00095 0.00074 -2.16971 D42 0.12949 -0.00003 -0.00049 0.00082 0.00033 0.12982 D43 -2.12258 -0.00001 0.00039 0.00086 0.00125 -2.12134 D44 -0.13003 -0.00003 -0.00021 0.00076 0.00055 -0.12948 D45 2.16990 -0.00006 -0.00048 0.00063 0.00014 2.17004 D46 0.00342 -0.00001 -0.00195 -0.00126 -0.00321 0.00022 D47 -1.98819 -0.00003 -0.00204 -0.00131 -0.00335 -1.99154 D48 1.99519 -0.00001 -0.00189 -0.00114 -0.00303 1.99217 D49 2.12655 -0.00001 -0.00330 -0.00141 -0.00471 2.12184 D50 0.13494 -0.00004 -0.00340 -0.00145 -0.00485 0.13008 D51 -2.16486 -0.00001 -0.00325 -0.00128 -0.00453 -2.16939 D52 -2.11697 -0.00002 -0.00314 -0.00133 -0.00447 -2.12143 D53 2.17461 -0.00004 -0.00323 -0.00138 -0.00461 2.16999 D54 -0.12519 -0.00001 -0.00308 -0.00121 -0.00429 -0.12948 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010023 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-8.253961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036133 -0.836531 -0.006170 2 6 0 -1.783945 -1.436110 -0.204476 3 6 0 -0.636448 -0.646317 -0.182941 4 6 0 -0.737879 0.751984 0.037744 5 6 0 -1.985440 1.340282 0.234118 6 6 0 -3.135915 0.538621 0.211211 7 1 0 0.854058 -1.682103 -1.355717 8 1 0 -3.934919 -1.451971 -0.022736 9 1 0 -1.711446 -2.508877 -0.373508 10 6 0 0.747296 -1.164304 -0.379858 11 6 0 0.554225 1.495049 0.039329 12 1 0 -2.068602 2.412157 0.403931 13 1 0 -4.112541 0.996336 0.364722 14 1 0 0.713159 2.035257 0.995863 15 8 0 2.639586 0.137837 0.919493 16 16 0 1.803635 0.262286 -0.254282 17 8 0 2.429606 0.509700 -1.534550 18 1 0 1.001595 -1.943078 0.369036 19 1 0 0.565134 2.296126 -0.728715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402425 0.000000 3 C 2.413695 1.393193 0.000000 4 C 2.794151 2.437351 1.419238 0.000000 5 C 2.429034 2.818034 2.437272 1.393221 0.000000 6 C 1.395799 2.429030 2.794060 2.413750 1.402418 7 H 4.203553 2.888758 2.160986 3.225024 4.441299 8 H 1.089429 2.158696 3.399214 3.883573 3.415130 9 H 2.164827 1.088420 2.158951 3.427854 3.906444 10 C 3.815942 2.551826 1.490581 2.460142 3.757361 11 C 4.281239 3.757415 2.460193 1.490530 2.551822 12 H 3.414422 3.906450 3.427791 2.158956 1.088426 13 H 2.157687 3.415134 3.883487 3.399260 2.158684 14 H 4.827881 4.441479 3.225191 2.161086 2.888890 15 O 5.832669 4.827861 3.544383 3.544281 4.827678 16 S 4.969136 3.969604 2.604736 2.604684 3.969597 17 O 5.832889 4.827969 3.544560 3.544542 4.828115 18 H 4.203389 2.888800 2.160892 3.224731 4.440838 19 H 4.827499 4.441012 3.224847 2.160944 2.888965 6 7 8 9 10 6 C 0.000000 7 H 4.827708 0.000000 8 H 2.157683 4.976353 0.000000 9 H 3.414419 2.868815 2.486749 0.000000 10 C 4.281196 1.109871 4.704617 2.802379 0.000000 11 C 3.815944 3.482865 5.370399 4.618996 2.699102 12 H 2.164817 5.329284 4.312386 4.994853 4.618948 13 H 1.089434 5.899241 2.485132 4.312396 5.370361 14 H 4.203685 4.400971 5.899401 5.329451 3.482954 15 O 5.832555 3.417144 6.829304 5.254372 2.639062 16 S 4.969125 2.428066 5.993604 4.477650 1.779545 17 O 5.832971 2.705242 6.829415 5.254345 2.639275 18 H 4.827291 1.750614 4.976328 2.869162 1.109955 19 H 4.203576 4.037687 5.898908 5.328888 3.482738 11 12 13 14 15 11 C 0.000000 12 H 2.802364 0.000000 13 H 4.704604 2.486720 0.000000 14 H 1.109975 2.868908 4.976453 0.000000 15 O 2.639212 5.254081 6.829056 2.705024 0.000000 16 S 1.779589 4.477657 5.993591 2.428050 1.446391 17 O 2.639141 5.254611 6.829623 3.417090 2.490923 18 H 3.482753 5.328734 5.898692 4.037730 2.704852 19 H 1.109836 2.869307 4.976516 1.750467 3.417331 16 17 18 19 16 S 0.000000 17 O 1.446423 0.000000 18 H 2.428049 3.417452 0.000000 19 H 2.428061 2.704985 4.400729 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 3.112343 0.697890 -0.000119 2 6 0 1.903587 1.409019 -0.000153 3 6 0 0.698677 0.709604 -0.000026 4 6 0 0.698599 -0.709634 -0.000093 5 6 0 1.903560 -1.409016 0.000114 6 6 0 3.112321 -0.697909 0.000156 7 1 0 -0.781137 2.019120 -0.874772 8 1 0 4.055854 1.242540 -0.000396 9 1 0 1.908953 2.497425 -0.000277 10 6 0 -0.647546 1.349539 0.000230 11 6 0 -0.647569 -1.349563 -0.000426 12 1 0 1.908923 -2.497428 0.000241 13 1 0 4.055819 -1.242592 0.000526 14 1 0 -0.781317 -2.019214 0.874629 15 8 0 -2.542834 -0.000151 1.245567 16 16 0 -1.807545 0.000027 0.000016 17 8 0 -2.543200 0.000176 -1.245356 18 1 0 -0.780871 2.018515 0.875841 19 1 0 -0.781077 -2.018567 -0.875838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274185 0.6758349 0.5999825 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 340.9524974522 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000111 0.000004 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645143854 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9971 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 0.000045840 0.000007991 -0.000009677 2 6 -0.000055963 0.000048002 0.000012391 3 6 0.000012234 0.000031041 -0.000002350 4 6 -0.000054941 -0.000026493 0.000001842 5 6 -0.000024639 -0.000047439 -0.000006239 6 6 0.000044564 -0.000002058 0.000005121 7 1 0.000018377 -0.000021210 -0.000009790 8 1 0.000006932 0.000007940 0.000008379 9 1 0.000001218 0.000001360 0.000001367 10 6 -0.000031220 0.000034492 0.000028463 11 6 0.000022732 -0.000056005 0.000053919 12 1 0.000000763 -0.000002960 -0.000001908 13 1 0.000007827 -0.000008055 -0.000011037 14 1 -0.000002729 -0.000000991 -0.000023409 15 8 0.000032385 0.000003253 0.000028678 16 16 -0.000062887 0.000007625 -0.000022777 17 8 0.000011027 -0.000006471 -0.000005898 18 1 0.000018832 -0.000005439 -0.000024330 19 1 0.000009649 0.000035417 -0.000022744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062887 RMS 0.000025982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063846 RMS 0.000013939 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.06D-06 DEPred=-8.25D-07 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.8669D+00 5.4129D-02 Trust test= 1.28D+00 RLast= 1.80D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00601 0.01224 0.01476 0.02090 Eigenvalues --- 0.02120 0.02135 0.02159 0.02162 0.02174 Eigenvalues --- 0.02818 0.04189 0.05437 0.05682 0.06234 Eigenvalues --- 0.06896 0.08456 0.08616 0.08839 0.09790 Eigenvalues --- 0.10545 0.13311 0.15913 0.16000 0.16001 Eigenvalues --- 0.16014 0.19798 0.21852 0.22000 0.22670 Eigenvalues --- 0.24168 0.24695 0.26112 0.29974 0.32715 Eigenvalues --- 0.33708 0.33920 0.34183 0.35030 0.35114 Eigenvalues --- 0.35228 0.35308 0.37169 0.41980 0.43711 Eigenvalues --- 0.44895 0.46309 0.46787 0.56466 0.60311 Eigenvalues --- 0.77564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.64322532D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01048 0.02904 -0.07453 0.03110 0.00391 Iteration 1 RMS(Cart)= 0.00025668 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 -0.00006 -0.00004 -0.00008 -0.00012 2.65008 R2 2.63768 -0.00005 0.00000 -0.00008 -0.00008 2.63760 R3 2.05872 -0.00001 0.00000 -0.00002 -0.00002 2.05870 R4 2.63275 -0.00001 -0.00002 0.00003 0.00000 2.63276 R5 2.05682 0.00000 -0.00001 0.00001 0.00000 2.05681 R6 2.68197 -0.00004 -0.00003 -0.00004 -0.00008 2.68189 R7 2.81679 0.00000 -0.00003 0.00004 0.00001 2.81680 R8 2.63281 -0.00003 -0.00002 -0.00001 -0.00004 2.63277 R9 2.81669 0.00001 -0.00003 0.00009 0.00005 2.81675 R10 2.65019 -0.00006 -0.00005 -0.00007 -0.00012 2.65006 R11 2.05683 0.00000 -0.00001 0.00000 0.00000 2.05682 R12 2.05873 -0.00001 0.00000 -0.00003 -0.00003 2.05870 R13 2.09735 0.00002 0.00003 0.00005 0.00008 2.09743 R14 3.36285 -0.00002 -0.00001 -0.00004 -0.00005 3.36280 R15 2.09751 -0.00001 -0.00006 0.00002 -0.00004 2.09747 R16 2.09755 -0.00002 0.00003 -0.00007 -0.00004 2.09751 R17 3.36294 -0.00002 0.00001 -0.00011 -0.00010 3.36283 R18 2.09729 0.00004 -0.00004 0.00014 0.00010 2.09739 R19 2.73328 0.00004 0.00008 0.00002 0.00010 2.73339 R20 2.73334 0.00001 -0.00001 0.00001 0.00000 2.73334 A1 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A2 2.08628 0.00000 0.00002 0.00002 0.00003 2.08631 A3 2.09434 -0.00001 -0.00002 -0.00002 -0.00004 2.09430 A4 2.08387 0.00001 0.00000 0.00003 0.00003 2.08391 A5 2.09765 0.00000 0.00002 -0.00002 0.00000 2.09765 A6 2.10166 -0.00001 -0.00002 -0.00002 -0.00003 2.10163 A7 2.09679 -0.00002 0.00000 -0.00007 -0.00007 2.09672 A8 2.17192 0.00001 0.00000 0.00006 0.00005 2.17197 A9 2.01448 0.00001 0.00000 0.00001 0.00002 2.01450 A10 2.09664 0.00000 0.00000 0.00002 0.00002 2.09666 A11 2.01460 -0.00001 0.00001 -0.00007 -0.00006 2.01455 A12 2.17194 0.00001 -0.00002 0.00005 0.00003 2.17198 A13 2.08393 0.00000 0.00000 0.00001 0.00000 2.08393 A14 2.10162 0.00000 -0.00002 0.00000 -0.00002 2.10160 A15 2.09764 0.00000 0.00002 -0.00001 0.00001 2.09765 A16 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A17 2.09434 -0.00001 -0.00002 -0.00002 -0.00004 2.09430 A18 2.08626 0.00000 0.00002 0.00003 0.00005 2.08631 A19 1.94720 0.00001 -0.00007 0.00014 0.00006 1.94727 A20 1.83708 -0.00001 -0.00002 0.00002 0.00001 1.83709 A21 1.94698 0.00001 0.00014 0.00014 0.00029 1.94727 A22 1.95946 0.00000 -0.00006 -0.00002 -0.00008 1.95938 A23 1.81714 -0.00001 0.00001 -0.00023 -0.00021 1.81693 A24 1.95936 0.00000 0.00000 -0.00005 -0.00005 1.95930 A25 1.94729 0.00000 -0.00006 0.00005 -0.00001 1.94728 A26 1.83703 0.00000 -0.00003 0.00006 0.00004 1.83707 A27 1.94724 0.00000 0.00007 0.00004 0.00010 1.94735 A28 1.95928 0.00000 -0.00002 0.00006 0.00003 1.95932 A29 1.81695 -0.00001 0.00005 -0.00014 -0.00009 1.81686 A30 1.95943 -0.00001 -0.00001 -0.00007 -0.00008 1.95935 A31 1.72158 0.00000 -0.00001 -0.00002 -0.00001 1.72157 A32 1.90855 0.00001 0.00007 0.00003 0.00009 1.90864 A33 1.90875 0.00000 -0.00007 0.00001 -0.00006 1.90869 A34 1.90867 0.00000 -0.00004 0.00002 -0.00003 1.90864 A35 1.90857 0.00001 0.00010 0.00003 0.00013 1.90870 A36 2.07475 -0.00001 -0.00005 -0.00006 -0.00010 2.07465 D1 -0.00010 0.00000 0.00001 0.00005 0.00006 -0.00004 D2 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 D3 3.14140 0.00000 0.00003 0.00009 0.00012 3.14152 D4 -0.00019 0.00000 0.00002 0.00009 0.00010 -0.00008 D5 0.00024 0.00000 -0.00009 -0.00009 -0.00017 0.00006 D6 -3.14123 0.00000 -0.00010 -0.00017 -0.00027 -3.14150 D7 -3.14126 0.00000 -0.00011 -0.00013 -0.00024 -3.14150 D8 0.00046 -0.00001 -0.00012 -0.00021 -0.00033 0.00012 D9 -0.00019 0.00000 0.00013 0.00004 0.00018 -0.00001 D10 3.14137 0.00000 0.00017 0.00003 0.00021 3.14158 D11 3.14141 0.00000 0.00015 0.00004 0.00019 -3.14159 D12 -0.00023 0.00000 0.00019 0.00004 0.00023 0.00000 D13 0.00033 0.00000 -0.00020 -0.00009 -0.00030 0.00003 D14 -3.14123 0.00000 -0.00028 -0.00005 -0.00033 -3.14156 D15 -3.14123 0.00000 -0.00024 -0.00009 -0.00033 -3.14155 D16 0.00039 0.00000 -0.00032 -0.00004 -0.00036 0.00003 D17 1.01183 0.00000 0.00062 -0.00035 0.00027 1.01210 D18 3.14143 0.00000 0.00049 -0.00028 0.00021 -3.14154 D19 -1.01241 0.00000 0.00056 -0.00024 0.00032 -1.01209 D20 -2.12980 0.00000 0.00066 -0.00035 0.00030 -2.12950 D21 -0.00020 0.00000 0.00053 -0.00028 0.00025 0.00005 D22 2.12915 0.00000 0.00060 -0.00025 0.00035 2.12950 D23 -0.00019 0.00000 0.00013 0.00006 0.00018 -0.00001 D24 3.14140 0.00000 0.00014 0.00007 0.00021 -3.14157 D25 3.14137 0.00000 0.00021 0.00000 0.00022 3.14159 D26 -0.00022 0.00000 0.00022 0.00002 0.00024 0.00002 D27 -2.12978 0.00000 0.00002 0.00020 0.00022 -2.12956 D28 -0.00037 0.00000 -0.00006 0.00034 0.00028 -0.00009 D29 2.12919 0.00000 -0.00005 0.00032 0.00027 2.12946 D30 1.01184 0.00000 -0.00007 0.00025 0.00018 1.01202 D31 3.14125 0.00000 -0.00014 0.00039 0.00025 3.14149 D32 -1.01237 0.00000 -0.00014 0.00037 0.00024 -1.01214 D33 -0.00009 0.00000 0.00002 0.00003 0.00005 -0.00004 D34 3.14137 0.00000 0.00003 0.00012 0.00015 3.14152 D35 3.14150 0.00000 0.00001 0.00002 0.00003 3.14153 D36 -0.00022 0.00000 0.00002 0.00010 0.00012 -0.00010 D37 -0.00002 0.00000 -0.00049 0.00042 -0.00007 -0.00009 D38 1.99183 0.00000 -0.00052 0.00044 -0.00007 1.99176 D39 -1.99183 -0.00001 -0.00058 0.00039 -0.00019 -1.99201 D40 2.12162 0.00001 -0.00062 0.00059 -0.00003 2.12160 D41 -2.16971 0.00001 -0.00065 0.00062 -0.00003 -2.16974 D42 0.12982 0.00000 -0.00071 0.00056 -0.00015 0.12967 D43 -2.12134 -0.00001 -0.00065 0.00026 -0.00039 -2.12173 D44 -0.12948 -0.00001 -0.00068 0.00029 -0.00040 -0.12988 D45 2.17004 -0.00002 -0.00074 0.00023 -0.00051 2.16954 D46 0.00022 0.00000 0.00033 -0.00044 -0.00011 0.00010 D47 -1.99154 -0.00001 0.00027 -0.00047 -0.00020 -1.99174 D48 1.99217 0.00000 0.00029 -0.00043 -0.00014 1.99202 D49 2.12184 0.00001 0.00023 -0.00031 -0.00008 2.12176 D50 0.13008 0.00000 0.00017 -0.00033 -0.00017 0.12991 D51 -2.16939 0.00000 0.00019 -0.00030 -0.00011 -2.16950 D52 -2.12143 0.00000 0.00027 -0.00049 -0.00022 -2.12165 D53 2.16999 -0.00001 0.00021 -0.00052 -0.00031 2.16968 D54 -0.12948 -0.00001 0.00023 -0.00048 -0.00025 -0.12973 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-4.705881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,16) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,18) 1.11 -DE/DX = 0.0 ! ! R16 R(11,14) 1.11 -DE/DX = 0.0 ! ! R17 R(11,16) 1.7796 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1098 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.468 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.535 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3972 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1865 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4164 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.137 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4418 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4212 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1285 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4282 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4432 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.414 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1857 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4689 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.997 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5341 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5665 -DE/DX = 0.0 ! ! A20 A(3,10,16) 105.257 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.5537 -DE/DX = 0.0 ! ! A22 A(7,10,16) 112.2688 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.1147 -DE/DX = 0.0 ! ! A24 A(16,10,18) 112.2628 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5718 -DE/DX = 0.0 ! ! A26 A(4,11,16) 105.2541 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.5689 -DE/DX = 0.0 ! ! A28 A(14,11,16) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.1034 -DE/DX = 0.0 ! ! A30 A(16,11,19) 112.2673 -DE/DX = 0.0 ! ! A31 A(10,16,11) 98.6395 -DE/DX = 0.0 ! ! A32 A(10,16,15) 109.3517 -DE/DX = 0.0 ! ! A33 A(10,16,17) 109.3634 -DE/DX = 0.0 ! ! A34 A(11,16,15) 109.3587 -DE/DX = 0.0 ! ! A35 A(11,16,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(15,16,17) 118.8744 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0056 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9945 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9892 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0107 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0137 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.979 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.981 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0262 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0106 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9871 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0107 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0129 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0189 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9795 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.979 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0225 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.9734 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -180.0094 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -58.0066 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0288 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -0.0115 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 121.9912 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0108 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -180.0108 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9875 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0126 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -122.0276 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -0.0214 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 121.9936 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.9741 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 179.9803 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -58.0048 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0054 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9874 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.9946 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0125 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) -0.0013 -DE/DX = 0.0 ! ! D38 D(3,10,16,15) 114.1236 -DE/DX = 0.0 ! ! D39 D(3,10,16,17) -114.1233 -DE/DX = 0.0 ! ! D40 D(7,10,16,11) 121.56 -DE/DX = 0.0 ! ! D41 D(7,10,16,15) -124.3151 -DE/DX = 0.0 ! ! D42 D(7,10,16,17) 7.438 -DE/DX = 0.0 ! ! D43 D(18,10,16,11) -121.5436 -DE/DX = 0.0 ! ! D44 D(18,10,16,15) -7.4187 -DE/DX = 0.0 ! ! D45 D(18,10,16,17) 124.3344 -DE/DX = 0.0 ! ! D46 D(4,11,16,10) 0.0124 -DE/DX = 0.0 ! ! D47 D(4,11,16,15) -114.107 -DE/DX = 0.0 ! ! D48 D(4,11,16,17) 114.1428 -DE/DX = 0.0 ! ! D49 D(14,11,16,10) 121.5725 -DE/DX = 0.0 ! ! D50 D(14,11,16,15) 7.4532 -DE/DX = 0.0 ! ! D51 D(14,11,16,17) -124.2971 -DE/DX = 0.0 ! ! D52 D(19,11,16,10) -121.5491 -DE/DX = 0.0 ! ! D53 D(19,11,16,15) 124.3315 -DE/DX = 0.0 ! ! D54 D(19,11,16,17) -7.4187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036133 -0.836531 -0.006170 2 6 0 -1.783945 -1.436110 -0.204476 3 6 0 -0.636448 -0.646317 -0.182941 4 6 0 -0.737879 0.751984 0.037744 5 6 0 -1.985440 1.340282 0.234118 6 6 0 -3.135915 0.538621 0.211211 7 1 0 0.854058 -1.682103 -1.355717 8 1 0 -3.934919 -1.451971 -0.022736 9 1 0 -1.711446 -2.508877 -0.373508 10 6 0 0.747296 -1.164304 -0.379858 11 6 0 0.554225 1.495049 0.039329 12 1 0 -2.068602 2.412157 0.403931 13 1 0 -4.112541 0.996336 0.364722 14 1 0 0.713159 2.035257 0.995863 15 8 0 2.639586 0.137837 0.919493 16 16 0 1.803635 0.262286 -0.254282 17 8 0 2.429606 0.509700 -1.534550 18 1 0 1.001595 -1.943078 0.369036 19 1 0 0.565134 2.296126 -0.728715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402425 0.000000 3 C 2.413695 1.393193 0.000000 4 C 2.794151 2.437351 1.419238 0.000000 5 C 2.429034 2.818034 2.437272 1.393221 0.000000 6 C 1.395799 2.429030 2.794060 2.413750 1.402418 7 H 4.203553 2.888758 2.160986 3.225024 4.441299 8 H 1.089429 2.158696 3.399214 3.883573 3.415130 9 H 2.164827 1.088420 2.158951 3.427854 3.906444 10 C 3.815942 2.551826 1.490581 2.460142 3.757361 11 C 4.281239 3.757415 2.460193 1.490530 2.551822 12 H 3.414422 3.906450 3.427791 2.158956 1.088426 13 H 2.157687 3.415134 3.883487 3.399260 2.158684 14 H 4.827881 4.441479 3.225191 2.161086 2.888890 15 O 5.832669 4.827861 3.544383 3.544281 4.827678 16 S 4.969136 3.969604 2.604736 2.604684 3.969597 17 O 5.832889 4.827969 3.544560 3.544542 4.828115 18 H 4.203389 2.888800 2.160892 3.224731 4.440838 19 H 4.827499 4.441012 3.224847 2.160944 2.888965 6 7 8 9 10 6 C 0.000000 7 H 4.827708 0.000000 8 H 2.157683 4.976353 0.000000 9 H 3.414419 2.868815 2.486749 0.000000 10 C 4.281196 1.109871 4.704617 2.802379 0.000000 11 C 3.815944 3.482865 5.370399 4.618996 2.699102 12 H 2.164817 5.329284 4.312386 4.994853 4.618948 13 H 1.089434 5.899241 2.485132 4.312396 5.370361 14 H 4.203685 4.400971 5.899401 5.329451 3.482954 15 O 5.832555 3.417144 6.829304 5.254372 2.639062 16 S 4.969125 2.428066 5.993604 4.477650 1.779545 17 O 5.832971 2.705242 6.829415 5.254345 2.639275 18 H 4.827291 1.750614 4.976328 2.869162 1.109955 19 H 4.203576 4.037687 5.898908 5.328888 3.482738 11 12 13 14 15 11 C 0.000000 12 H 2.802364 0.000000 13 H 4.704604 2.486720 0.000000 14 H 1.109975 2.868908 4.976453 0.000000 15 O 2.639212 5.254081 6.829056 2.705024 0.000000 16 S 1.779589 4.477657 5.993591 2.428050 1.446391 17 O 2.639141 5.254611 6.829623 3.417090 2.490923 18 H 3.482753 5.328734 5.898692 4.037730 2.704852 19 H 1.109836 2.869307 4.976516 1.750467 3.417331 16 17 18 19 16 S 0.000000 17 O 1.446423 0.000000 18 H 2.428049 3.417452 0.000000 19 H 2.428061 2.704985 4.400729 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 3.112343 0.697890 -0.000119 2 6 0 1.903587 1.409019 -0.000153 3 6 0 0.698677 0.709604 -0.000026 4 6 0 0.698599 -0.709634 -0.000093 5 6 0 1.903560 -1.409016 0.000114 6 6 0 3.112321 -0.697909 0.000156 7 1 0 -0.781137 2.019120 -0.874772 8 1 0 4.055854 1.242540 -0.000396 9 1 0 1.908953 2.497425 -0.000277 10 6 0 -0.647546 1.349539 0.000230 11 6 0 -0.647569 -1.349563 -0.000426 12 1 0 1.908923 -2.497428 0.000241 13 1 0 4.055819 -1.242592 0.000526 14 1 0 -0.781317 -2.019214 0.874629 15 8 0 -2.542834 -0.000151 1.245567 16 16 0 -1.807545 0.000027 0.000016 17 8 0 -2.543200 0.000176 -1.245356 18 1 0 -0.780871 2.018515 0.875841 19 1 0 -0.781077 -2.018567 -0.875838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274185 0.6758349 0.5999825 ********************************************************************** 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 -- -1.17794 -1.11932 -1.04474 -1.03174 -0.99816 Alpha occ. eigenvalues -- -0.91462 -0.89279 -0.79309 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59843 -0.59575 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54858 -0.53901 -0.53412 -0.52354 -0.52253 Alpha occ. eigenvalues -- -0.48034 -0.47607 -0.45929 -0.43303 -0.42818 Alpha occ. eigenvalues -- -0.42114 -0.40653 -0.37285 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02408 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13359 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16476 0.16964 0.17226 Alpha virt. eigenvalues -- 0.17728 0.18792 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11932 -1.04474 -1.03174 -0.99816 1 1 C 1S 0.03564 0.31598 -0.00006 0.35832 -0.15488 2 1PX -0.02231 -0.11102 0.00001 -0.02778 0.07833 3 1PY -0.00804 -0.06030 0.00001 -0.07519 -0.11338 4 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00001 5 2 C 1S 0.06672 0.33436 -0.00004 0.13772 -0.38401 6 1PX -0.03215 -0.01611 -0.00002 0.14980 0.05680 7 1PY -0.02937 -0.12999 0.00001 -0.04888 0.00718 8 1PZ 0.00000 0.00001 -0.00267 0.00000 -0.00001 9 3 C 1S 0.19720 0.37307 0.00002 -0.23058 -0.28947 10 1PX -0.06148 0.09865 -0.00003 0.17688 -0.02738 11 1PY -0.04079 -0.06813 -0.00002 0.04603 -0.20383 12 1PZ 0.00001 -0.00001 -0.01281 -0.00001 -0.00001 13 4 C 1S 0.19720 0.37305 0.00005 -0.23063 0.28947 14 1PX -0.06148 0.09865 -0.00004 0.17687 0.02738 15 1PY 0.04079 0.06814 0.00000 -0.04601 -0.20382 16 1PZ 0.00000 0.00001 -0.01281 0.00002 -0.00001 17 5 C 1S 0.06672 0.33434 -0.00002 0.13769 0.38402 18 1PX -0.03215 -0.01610 -0.00003 0.14981 -0.05678 19 1PY 0.02937 0.12999 -0.00001 0.04888 0.00719 20 1PZ -0.00001 -0.00001 -0.00267 0.00001 -0.00001 21 6 C 1S 0.03564 0.31597 -0.00006 0.35831 0.15495 22 1PX -0.02231 -0.11102 0.00000 -0.02777 -0.07834 23 1PY 0.00804 0.06031 -0.00001 0.07520 -0.11337 24 1PZ 0.00000 -0.00002 -0.00056 -0.00002 0.00001 25 7 H 1S 0.08547 0.02946 0.02107 -0.09920 -0.13859 26 8 H 1S 0.00702 0.08879 -0.00002 0.13350 -0.06546 27 9 H 1S 0.01991 0.09571 -0.00001 0.03829 -0.17242 28 10 C 1S 0.24853 0.08756 0.00002 -0.28036 -0.30515 29 1PX -0.03786 0.09861 0.00000 -0.07434 -0.07722 30 1PY -0.10561 -0.02281 -0.00001 0.06471 -0.02096 31 1PZ -0.00001 -0.00001 -0.05005 0.00001 0.00001 32 11 C 1S 0.24852 0.08754 0.00012 -0.28038 0.30514 33 1PX -0.03786 0.09861 -0.00001 -0.07435 0.07721 34 1PY 0.10560 0.02281 0.00003 -0.06471 -0.02096 35 1PZ 0.00004 0.00001 -0.05005 -0.00002 0.00001 36 12 H 1S 0.01991 0.09570 0.00000 0.03827 0.17242 37 13 H 1S 0.00702 0.08879 -0.00002 0.13349 0.06549 38 14 H 1S 0.08547 0.02944 -0.02101 -0.09920 0.13856 39 15 O 1S 0.32673 -0.17536 -0.58719 0.24981 0.00005 40 1PX 0.12036 -0.03551 -0.13603 0.01071 0.00001 41 1PY 0.00003 -0.00001 -0.00003 0.00001 -0.02789 42 1PZ -0.20529 0.09350 0.15672 -0.09958 -0.00002 43 16 S 1S 0.62027 -0.17502 0.00007 0.05201 -0.00001 44 1PX -0.05328 0.13037 -0.00003 -0.25443 -0.00001 45 1PY 0.00000 0.00000 0.00004 0.00000 -0.12057 46 1PZ 0.00006 -0.00003 -0.45514 -0.00004 0.00001 47 1D 0 0.04023 -0.02981 -0.00003 0.04991 0.00000 48 1D+1 0.00000 0.00000 0.09997 0.00002 -0.00001 49 1D-1 -0.00001 0.00001 0.00000 -0.00002 0.00000 50 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 51 1D-2 0.00000 0.00000 -0.00002 0.00000 -0.01982 52 17 O 1S 0.32661 -0.17531 0.58719 0.24998 -0.00004 53 1PX 0.12039 -0.03553 0.13610 0.01079 -0.00001 54 1PY -0.00003 0.00001 -0.00002 -0.00001 -0.02789 55 1PZ 0.20521 -0.09347 0.15671 0.09962 -0.00001 56 18 H 1S 0.08548 0.02946 -0.02107 -0.09921 -0.13857 57 19 H 1S 0.08548 0.02946 0.02111 -0.09922 0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91462 -0.89279 -0.79309 -0.76057 -0.72276 1 1 C 1S 0.24119 0.32271 -0.09277 0.28161 -0.06365 2 1PX -0.06918 0.14487 -0.11903 0.05308 -0.14103 3 1PY 0.16978 -0.12249 0.19269 0.18937 0.07425 4 1PZ -0.00003 0.00002 -0.00003 -0.00005 -0.00001 5 2 C 1S 0.29567 -0.16078 0.30736 -0.07727 0.08782 6 1PX 0.13201 0.17528 0.02054 0.32334 0.06181 7 1PY -0.00995 0.02236 0.18923 0.00589 -0.02923 8 1PZ -0.00002 0.00000 -0.00001 -0.00002 -0.00001 9 3 C 1S -0.05260 -0.22494 -0.20013 -0.24561 -0.06332 10 1PX 0.17187 -0.19152 0.07531 -0.09793 0.11085 11 1PY -0.03511 0.05677 0.31939 -0.15741 -0.09851 12 1PZ -0.00005 0.00002 0.00001 0.00002 -0.00002 13 4 C 1S 0.05258 -0.22495 -0.20022 0.24553 -0.06336 14 1PX -0.17190 -0.19151 0.07527 0.09797 0.11081 15 1PY -0.03516 -0.05676 -0.31934 -0.15751 0.09854 16 1PZ -0.00006 -0.00003 -0.00001 0.00003 0.00005 17 5 C 1S -0.29568 -0.16075 0.30736 0.07741 0.08779 18 1PX -0.13199 0.17530 0.02067 -0.32331 0.06186 19 1PY -0.00996 -0.02236 -0.18924 0.00579 0.02923 20 1PZ -0.00003 0.00002 0.00001 -0.00004 0.00002 21 6 C 1S -0.24114 0.32275 -0.09265 -0.28164 -0.06360 22 1PX 0.06920 0.14486 -0.11903 -0.05312 -0.14102 23 1PY 0.16979 0.12247 -0.19277 0.18927 -0.07428 24 1PZ -0.00003 -0.00001 0.00002 -0.00006 0.00000 25 7 H 1S -0.17966 0.10676 0.13434 0.11078 -0.13513 26 8 H 1S 0.12171 0.18156 -0.04467 0.21189 -0.08174 27 9 H 1S 0.12766 -0.05765 0.25067 -0.02964 0.02040 28 10 C 1S -0.38418 0.24472 0.16187 0.17558 -0.14977 29 1PX 0.02043 -0.09926 -0.06429 -0.20998 -0.18813 30 1PY -0.02812 -0.01703 0.16497 0.04845 -0.22165 31 1PZ -0.00001 0.00000 0.00002 0.00004 -0.00003 32 11 C 1S 0.38424 0.24465 0.16191 -0.17556 -0.14973 33 1PX -0.02045 -0.09926 -0.06437 0.20995 -0.18813 34 1PY -0.02814 0.01703 -0.16500 0.04844 0.22163 35 1PZ -0.00002 -0.00001 -0.00004 0.00006 0.00010 36 12 H 1S -0.12766 -0.05764 0.25068 0.02976 0.02038 37 13 H 1S -0.12169 0.18157 -0.04459 -0.21189 -0.08170 38 14 H 1S 0.17967 0.10671 0.13436 -0.11076 -0.13506 39 15 O 1S 0.00003 -0.22329 -0.05094 -0.00007 -0.38925 40 1PX 0.00000 0.03447 0.00710 0.00002 0.13479 41 1PY -0.05631 0.00000 -0.00001 0.08297 0.00002 42 1PZ -0.00001 0.03046 -0.00386 0.00000 -0.16297 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0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84886 27 9 H 1S 0.00000 0.84247 28 10 C 1S 0.00000 0.00000 1.14668 29 1PX 0.00000 0.00000 0.00000 1.15816 30 1PY 0.00000 0.00000 0.00000 0.00000 1.23317 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.25907 32 11 C 1S 0.00000 1.14666 33 1PX 0.00000 0.00000 1.15815 34 1PY 0.00000 0.00000 0.00000 1.23316 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.25910 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84248 37 13 H 1S 0.00000 0.84885 38 14 H 1S 0.00000 0.00000 0.77288 39 15 O 1S 0.00000 0.00000 0.00000 1.87843 40 1PX 0.00000 0.00000 0.00000 0.00000 1.72650 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.83951 42 1PZ 0.00000 1.47972 43 16 S 1S 0.00000 0.00000 1.21567 44 1PX 0.00000 0.00000 0.00000 0.65772 45 1PY 0.00000 0.00000 0.00000 0.00000 0.67442 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.63878 47 1D 0 0.00000 0.12835 48 1D+1 0.00000 0.00000 0.09426 49 1D-1 0.00000 0.00000 0.00000 0.05867 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.01415 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07360 52 17 O 1S 0.00000 1.87845 53 1PX 0.00000 0.00000 1.72638 54 1PY 0.00000 0.00000 0.00000 1.83951 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47981 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77287 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.10576 2 1PX 1.03958 3 1PY 0.99562 4 1PZ 0.99624 5 2 C 1S 1.10636 6 1PX 0.97272 7 1PY 1.07361 8 1PZ 1.01698 9 3 C 1S 1.08288 10 1PX 0.92099 11 1PY 0.94869 12 1PZ 1.00443 13 4 C 1S 1.08287 14 1PX 0.92100 15 1PY 0.94869 16 1PZ 1.00442 17 5 C 1S 1.10636 18 1PX 0.97271 19 1PY 1.07361 20 1PZ 1.01696 21 6 C 1S 1.10576 22 1PX 1.03958 23 1PY 0.99562 24 1PZ 0.99625 25 7 H 1S 0.77290 26 8 H 1S 0.84886 27 9 H 1S 0.84247 28 10 C 1S 1.14668 29 1PX 1.15816 30 1PY 1.23317 31 1PZ 1.25907 32 11 C 1S 1.14666 33 1PX 1.15815 34 1PY 1.23316 35 1PZ 1.25910 36 12 H 1S 0.84248 37 13 H 1S 0.84885 38 14 H 1S 0.77288 39 15 O 1S 1.87843 40 1PX 1.72650 41 1PY 1.83951 42 1PZ 1.47972 43 16 S 1S 1.21567 44 1PX 0.65772 45 1PY 0.67442 46 1PZ 0.63878 47 1D 0 0.12835 48 1D+1 0.09426 49 1D-1 0.05867 50 1D+2 0.01415 51 1D-2 0.07360 52 17 O 1S 1.87845 53 1PX 1.72638 54 1PY 1.83951 55 1PZ 1.47981 56 18 H 1S 0.77287 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137204 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956996 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956989 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169647 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137216 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772898 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842472 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797079 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797069 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842477 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772882 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924159 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.555619 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772894 Mulliken charges: 1 1 C -0.137204 2 C -0.169657 3 C 0.043004 4 C 0.043011 5 C -0.169647 6 C -0.137216 7 H 0.227102 8 H 0.151144 9 H 0.157528 10 C -0.797079 11 C -0.797069 12 H 0.157523 13 H 0.151145 14 H 0.227118 15 O -0.924159 16 S 2.444381 17 O -0.924159 18 H 0.227129 19 H 0.227106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013940 2 C -0.012129 3 C 0.043004 4 C 0.043011 5 C -0.012124 6 C 0.013929 10 C -0.342848 11 C -0.342846 15 O -0.924159 16 S 2.444381 17 O -0.924159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5815 Y= 0.0000 Z= 0.0000 Tot= 5.5815 N-N= 3.409524974522D+02 E-N=-6.097471896764D+02 KE=-3.445627541571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177941 -1.007941 2 O -1.119323 -1.081507 3 O -1.044737 -0.846563 4 O -1.031741 -0.985994 5 O -0.998157 -1.003177 6 O -0.914617 -0.917593 7 O -0.892794 -0.861518 8 O -0.793093 -0.778418 9 O -0.760567 -0.732007 10 O -0.722764 -0.650936 11 O -0.645326 -0.624168 12 O -0.598434 -0.585350 13 O -0.595755 -0.562613 14 O -0.595338 -0.506902 15 O -0.555595 -0.499049 16 O -0.548584 -0.543605 17 O -0.539010 -0.473611 18 O -0.534115 -0.487095 19 O -0.523540 -0.436780 20 O -0.522527 -0.393891 21 O -0.480342 -0.458398 22 O -0.476071 -0.442091 23 O -0.459289 -0.434132 24 O -0.433027 -0.302723 25 O -0.428175 -0.264093 26 O -0.421145 -0.258120 27 O -0.406532 -0.303783 28 O -0.372855 -0.395685 29 O -0.361015 -0.390394 30 V -0.007551 -0.287260 31 V -0.007475 -0.285225 32 V 0.024083 -0.191586 33 V 0.076911 -0.243511 34 V 0.096672 -0.192237 35 V 0.107085 -0.157872 36 V 0.122458 -0.172075 37 V 0.133589 -0.123891 38 V 0.138738 -0.114764 39 V 0.145581 -0.223742 40 V 0.159389 -0.193464 41 V 0.162827 -0.175556 42 V 0.164762 -0.183546 43 V 0.169644 -0.270372 44 V 0.172257 -0.200717 45 V 0.177279 -0.212122 46 V 0.187918 -0.248193 47 V 0.197852 -0.259557 48 V 0.204123 -0.266060 49 V 0.206703 -0.257907 50 V 0.209458 -0.234439 51 V 0.211511 -0.228988 52 V 0.214949 -0.200690 53 V 0.322224 -0.117600 54 V 0.327317 -0.116745 55 V 0.329610 -0.111712 56 V 0.345362 -0.076444 57 V 0.362054 -0.039388 Total kinetic energy from orbitals=-3.445627541571D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|WM1415|14-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.0361333596,-0.8365308851,-0.0 061695513|C,-1.783944905,-1.4361101804,-0.2044762498|C,-0.6364476444,- 0.6463165139,-0.1829414965|C,-0.737879113,0.7519843308,0.0377442426|C, -1.9854404593,1.3402815407,0.2341184098|C,-3.1359150675,0.5386214362,0 .2112112836|H,0.8540576632,-1.6821031866,-1.3557169576|H,-3.9349187577 ,-1.4519712778,-0.0227364019|H,-1.7114459071,-2.5088774456,-0.37350752 11|C,0.747295537,-1.1643041132,-0.379858233|C,0.5542245465,1.495048758 8,0.0393287382|H,-2.0686022534,2.4121573861,0.4039314537|H,-4.11254140 49,0.9963355823,0.3647217163|H,0.7131593307,2.0352571553,0.9958633304| O,2.6395855185,0.1378370936,0.9194925955|S,1.8036348748,0.2622857238,- 0.2542817557|O,2.4296064864,0.5096997402,-1.5345497383|H,1.0015953614, -1.9430784243,0.3690360033|H,0.5651343432,2.2961263292,-0.7287151583|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016451|RMSD=9.917e-009|RMSF= 2.598e-005|Dipole=-2.1824387,-0.1835834,0.1592448|PG=C01 [X(C8H8O2S1)] ||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:09:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0361333596,-0.8365308851,-0.0061695513 C,0,-1.783944905,-1.4361101804,-0.2044762498 C,0,-0.6364476444,-0.6463165139,-0.1829414965 C,0,-0.737879113,0.7519843308,0.0377442426 C,0,-1.9854404593,1.3402815407,0.2341184098 C,0,-3.1359150675,0.5386214362,0.2112112836 H,0,0.8540576632,-1.6821031866,-1.3557169576 H,0,-3.9349187577,-1.4519712778,-0.0227364019 H,0,-1.7114459071,-2.5088774456,-0.3735075211 C,0,0.747295537,-1.1643041132,-0.379858233 C,0,0.5542245465,1.4950487588,0.0393287382 H,0,-2.0686022534,2.4121573861,0.4039314537 H,0,-4.1125414049,0.9963355823,0.3647217163 H,0,0.7131593307,2.0352571553,0.9958633304 O,0,2.6395855185,0.1378370936,0.9194925955 S,0,1.8036348748,0.2622857238,-0.2542817557 O,0,2.4296064864,0.5096997402,-1.5345497383 H,0,1.0015953614,-1.9430784243,0.3690360033 H,0,0.5651343432,2.2961263292,-0.7287151583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.7796 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1098 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.468 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.535 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.997 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3972 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1865 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4164 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.137 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4418 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4212 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1285 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4282 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4432 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.414 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1857 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4689 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.997 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5341 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5665 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 105.257 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 111.5537 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 112.2688 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.1147 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 112.2628 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.5718 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 105.2541 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.5689 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.1034 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 112.2673 calculate D2E/DX2 analytically ! ! A31 A(10,16,11) 98.6395 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 109.3517 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 109.3634 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 109.3587 calculate D2E/DX2 analytically ! ! A35 A(11,16,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 118.8744 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0056 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9945 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9892 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0107 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0137 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.979 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.981 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0262 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0106 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9871 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9893 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0129 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0189 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9795 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.979 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0225 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.9734 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.9906 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -58.0066 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.0288 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -0.0115 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 121.9912 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0108 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9892 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9875 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -0.0126 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -122.0276 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -0.0214 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 121.9936 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 57.9741 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 179.9803 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -58.0048 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0054 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9874 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.9946 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0125 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) -0.0013 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,15) 114.1236 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,17) -114.1233 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,11) 121.56 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,15) -124.3151 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,17) 7.438 calculate D2E/DX2 analytically ! ! D43 D(18,10,16,11) -121.5436 calculate D2E/DX2 analytically ! ! D44 D(18,10,16,15) -7.4187 calculate D2E/DX2 analytically ! ! D45 D(18,10,16,17) 124.3344 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,10) 0.0124 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,15) -114.107 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,17) 114.1428 calculate D2E/DX2 analytically ! ! D49 D(14,11,16,10) 121.5725 calculate D2E/DX2 analytically ! ! D50 D(14,11,16,15) 7.4532 calculate D2E/DX2 analytically ! ! D51 D(14,11,16,17) -124.2971 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,10) -121.5491 calculate D2E/DX2 analytically ! ! D53 D(19,11,16,15) 124.3315 calculate D2E/DX2 analytically ! ! D54 D(19,11,16,17) -7.4187 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036133 -0.836531 -0.006170 2 6 0 -1.783945 -1.436110 -0.204476 3 6 0 -0.636448 -0.646317 -0.182941 4 6 0 -0.737879 0.751984 0.037744 5 6 0 -1.985440 1.340282 0.234118 6 6 0 -3.135915 0.538621 0.211211 7 1 0 0.854058 -1.682103 -1.355717 8 1 0 -3.934919 -1.451971 -0.022736 9 1 0 -1.711446 -2.508877 -0.373508 10 6 0 0.747296 -1.164304 -0.379858 11 6 0 0.554225 1.495049 0.039329 12 1 0 -2.068602 2.412157 0.403931 13 1 0 -4.112541 0.996336 0.364722 14 1 0 0.713159 2.035257 0.995863 15 8 0 2.639586 0.137837 0.919493 16 16 0 1.803635 0.262286 -0.254282 17 8 0 2.429606 0.509700 -1.534550 18 1 0 1.001595 -1.943078 0.369036 19 1 0 0.565134 2.296126 -0.728715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402425 0.000000 3 C 2.413695 1.393193 0.000000 4 C 2.794151 2.437351 1.419238 0.000000 5 C 2.429034 2.818034 2.437272 1.393221 0.000000 6 C 1.395799 2.429030 2.794060 2.413750 1.402418 7 H 4.203553 2.888758 2.160986 3.225024 4.441299 8 H 1.089429 2.158696 3.399214 3.883573 3.415130 9 H 2.164827 1.088420 2.158951 3.427854 3.906444 10 C 3.815942 2.551826 1.490581 2.460142 3.757361 11 C 4.281239 3.757415 2.460193 1.490530 2.551822 12 H 3.414422 3.906450 3.427791 2.158956 1.088426 13 H 2.157687 3.415134 3.883487 3.399260 2.158684 14 H 4.827881 4.441479 3.225191 2.161086 2.888890 15 O 5.832669 4.827861 3.544383 3.544281 4.827678 16 S 4.969136 3.969604 2.604736 2.604684 3.969597 17 O 5.832889 4.827969 3.544560 3.544542 4.828115 18 H 4.203389 2.888800 2.160892 3.224731 4.440838 19 H 4.827499 4.441012 3.224847 2.160944 2.888965 6 7 8 9 10 6 C 0.000000 7 H 4.827708 0.000000 8 H 2.157683 4.976353 0.000000 9 H 3.414419 2.868815 2.486749 0.000000 10 C 4.281196 1.109871 4.704617 2.802379 0.000000 11 C 3.815944 3.482865 5.370399 4.618996 2.699102 12 H 2.164817 5.329284 4.312386 4.994853 4.618948 13 H 1.089434 5.899241 2.485132 4.312396 5.370361 14 H 4.203685 4.400971 5.899401 5.329451 3.482954 15 O 5.832555 3.417144 6.829304 5.254372 2.639062 16 S 4.969125 2.428066 5.993604 4.477650 1.779545 17 O 5.832971 2.705242 6.829415 5.254345 2.639275 18 H 4.827291 1.750614 4.976328 2.869162 1.109955 19 H 4.203576 4.037687 5.898908 5.328888 3.482738 11 12 13 14 15 11 C 0.000000 12 H 2.802364 0.000000 13 H 4.704604 2.486720 0.000000 14 H 1.109975 2.868908 4.976453 0.000000 15 O 2.639212 5.254081 6.829056 2.705024 0.000000 16 S 1.779589 4.477657 5.993591 2.428050 1.446391 17 O 2.639141 5.254611 6.829623 3.417090 2.490923 18 H 3.482753 5.328734 5.898692 4.037730 2.704852 19 H 1.109836 2.869307 4.976516 1.750467 3.417331 16 17 18 19 16 S 0.000000 17 O 1.446423 0.000000 18 H 2.428049 3.417452 0.000000 19 H 2.428061 2.704985 4.400729 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 3.112343 0.697890 -0.000119 2 6 0 1.903587 1.409019 -0.000153 3 6 0 0.698677 0.709604 -0.000026 4 6 0 0.698599 -0.709634 -0.000093 5 6 0 1.903560 -1.409016 0.000114 6 6 0 3.112321 -0.697909 0.000156 7 1 0 -0.781137 2.019120 -0.874772 8 1 0 4.055854 1.242540 -0.000396 9 1 0 1.908953 2.497425 -0.000277 10 6 0 -0.647546 1.349539 0.000230 11 6 0 -0.647569 -1.349563 -0.000426 12 1 0 1.908923 -2.497428 0.000241 13 1 0 4.055819 -1.242592 0.000526 14 1 0 -0.781317 -2.019214 0.874629 15 8 0 -2.542834 -0.000151 1.245567 16 16 0 -1.807545 0.000027 0.000016 17 8 0 -2.543200 0.000176 -1.245356 18 1 0 -0.780871 2.018515 0.875841 19 1 0 -0.781077 -2.018567 -0.875838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274185 0.6758349 0.5999825 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.881476826218 1.318820164786 -0.000224777245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.597258095094 2.662659341122 -0.000288223762 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 1.320308891409 1.340957639180 -0.000048994952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.320161624799 -1.341013018594 -0.000174923992 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.597207501145 -2.662653496106 0.000214509885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.881434995994 -1.318857545505 0.000295470638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.476134711898 3.815583472073 -1.653080033346 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.664453721149 2.348060059447 -0.000748217854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.607397979516 4.719449342637 -0.000524014568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.223683849334 2.550258604636 0.000434477058 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 -1.223727714908 -2.550304904737 -0.000805444678 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 3.607341566715 -4.719454725338 0.000455683741 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 7.664386977266 -2.348158129371 0.000993290966 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 -1.476475404996 -3.815762332961 1.652810118559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -4.805260137725 -0.000285712405 2.353780261600 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.415764825710 0.000050672725 0.000030320376 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.805951971606 0.000331883944 -2.353381709924 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.475632989688 3.814440771335 1.655100132976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.476021274559 -3.814539302433 -1.655093057612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9524974522 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_products_initial_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645143853 A.U. after 2 cycles NFock= 1 Conv=0.35D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.47D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17794 -1.11932 -1.04474 -1.03174 -0.99816 Alpha occ. eigenvalues -- -0.91462 -0.89279 -0.79309 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59843 -0.59575 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54858 -0.53901 -0.53412 -0.52354 -0.52253 Alpha occ. eigenvalues -- -0.48034 -0.47607 -0.45929 -0.43303 -0.42818 Alpha occ. eigenvalues -- -0.42114 -0.40653 -0.37285 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02408 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13359 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16476 0.16964 0.17226 Alpha virt. eigenvalues -- 0.17728 0.18792 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11932 -1.04474 -1.03174 -0.99816 1 1 C 1S 0.03564 0.31598 -0.00006 0.35832 -0.15488 2 1PX -0.02231 -0.11102 0.00001 -0.02778 0.07833 3 1PY -0.00804 -0.06030 0.00001 -0.07519 -0.11338 4 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00001 5 2 C 1S 0.06672 0.33436 -0.00004 0.13772 -0.38401 6 1PX -0.03215 -0.01611 -0.00002 0.14980 0.05680 7 1PY -0.02937 -0.12999 0.00001 -0.04888 0.00718 8 1PZ 0.00000 0.00001 -0.00267 0.00000 -0.00001 9 3 C 1S 0.19720 0.37307 0.00002 -0.23058 -0.28947 10 1PX -0.06148 0.09865 -0.00003 0.17688 -0.02738 11 1PY -0.04079 -0.06813 -0.00002 0.04603 -0.20383 12 1PZ 0.00001 -0.00001 -0.01281 -0.00001 -0.00001 13 4 C 1S 0.19720 0.37305 0.00005 -0.23063 0.28947 14 1PX -0.06148 0.09865 -0.00004 0.17687 0.02738 15 1PY 0.04079 0.06814 0.00000 -0.04601 -0.20382 16 1PZ 0.00000 0.00001 -0.01281 0.00002 -0.00001 17 5 C 1S 0.06672 0.33434 -0.00002 0.13769 0.38402 18 1PX -0.03215 -0.01610 -0.00003 0.14981 -0.05678 19 1PY 0.02937 0.12999 -0.00001 0.04888 0.00719 20 1PZ -0.00001 -0.00001 -0.00267 0.00001 -0.00001 21 6 C 1S 0.03564 0.31597 -0.00006 0.35831 0.15495 22 1PX -0.02231 -0.11102 0.00000 -0.02777 -0.07834 23 1PY 0.00804 0.06031 -0.00001 0.07520 -0.11337 24 1PZ 0.00000 -0.00002 -0.00056 -0.00002 0.00001 25 7 H 1S 0.08547 0.02946 0.02107 -0.09920 -0.13859 26 8 H 1S 0.00702 0.08879 -0.00002 0.13350 -0.06546 27 9 H 1S 0.01991 0.09571 -0.00001 0.03829 -0.17242 28 10 C 1S 0.24853 0.08756 0.00002 -0.28036 -0.30515 29 1PX -0.03786 0.09861 0.00000 -0.07434 -0.07722 30 1PY -0.10561 -0.02281 -0.00001 0.06471 -0.02096 31 1PZ -0.00001 -0.00001 -0.05005 0.00001 0.00001 32 11 C 1S 0.24852 0.08754 0.00012 -0.28038 0.30514 33 1PX -0.03786 0.09861 -0.00001 -0.07435 0.07721 34 1PY 0.10560 0.02281 0.00003 -0.06471 -0.02096 35 1PZ 0.00004 0.00001 -0.05005 -0.00002 0.00001 36 12 H 1S 0.01991 0.09570 0.00000 0.03827 0.17242 37 13 H 1S 0.00702 0.08879 -0.00002 0.13349 0.06549 38 14 H 1S 0.08547 0.02944 -0.02101 -0.09920 0.13856 39 15 O 1S 0.32673 -0.17536 -0.58719 0.24981 0.00005 40 1PX 0.12036 -0.03551 -0.13603 0.01071 0.00001 41 1PY 0.00003 -0.00001 -0.00003 0.00001 -0.02789 42 1PZ -0.20529 0.09350 0.15672 -0.09958 -0.00002 43 16 S 1S 0.62027 -0.17502 0.00007 0.05201 -0.00001 44 1PX -0.05328 0.13037 -0.00003 -0.25443 -0.00001 45 1PY 0.00000 0.00000 0.00004 0.00000 -0.12057 46 1PZ 0.00006 -0.00003 -0.45514 -0.00004 0.00001 47 1D 0 0.04023 -0.02981 -0.00003 0.04991 0.00000 48 1D+1 0.00000 0.00000 0.09997 0.00002 -0.00001 49 1D-1 -0.00001 0.00001 0.00000 -0.00002 0.00000 50 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 51 1D-2 0.00000 0.00000 -0.00002 0.00000 -0.01982 52 17 O 1S 0.32661 -0.17531 0.58719 0.24998 -0.00004 53 1PX 0.12039 -0.03553 0.13610 0.01079 -0.00001 54 1PY -0.00003 0.00001 -0.00002 -0.00001 -0.02789 55 1PZ 0.20521 -0.09347 0.15671 0.09962 -0.00001 56 18 H 1S 0.08548 0.02946 -0.02107 -0.09921 -0.13857 57 19 H 1S 0.08548 0.02946 0.02111 -0.09922 0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91462 -0.89279 -0.79309 -0.76057 -0.72276 1 1 C 1S 0.24119 0.32271 -0.09277 0.28161 -0.06365 2 1PX -0.06918 0.14487 -0.11903 0.05308 -0.14103 3 1PY 0.16978 -0.12249 0.19269 0.18937 0.07425 4 1PZ -0.00003 0.00002 -0.00003 -0.00005 -0.00001 5 2 C 1S 0.29567 -0.16078 0.30736 -0.07727 0.08782 6 1PX 0.13201 0.17528 0.02054 0.32334 0.06181 7 1PY -0.00995 0.02236 0.18923 0.00589 -0.02923 8 1PZ -0.00002 0.00000 -0.00001 -0.00002 -0.00001 9 3 C 1S -0.05260 -0.22494 -0.20013 -0.24561 -0.06332 10 1PX 0.17187 -0.19152 0.07531 -0.09793 0.11085 11 1PY -0.03511 0.05677 0.31939 -0.15741 -0.09851 12 1PZ -0.00005 0.00002 0.00001 0.00002 -0.00002 13 4 C 1S 0.05258 -0.22495 -0.20022 0.24553 -0.06336 14 1PX -0.17190 -0.19151 0.07527 0.09797 0.11081 15 1PY -0.03516 -0.05676 -0.31934 -0.15751 0.09854 16 1PZ -0.00006 -0.00003 -0.00001 0.00003 0.00005 17 5 C 1S -0.29568 -0.16075 0.30736 0.07741 0.08779 18 1PX -0.13199 0.17530 0.02067 -0.32331 0.06186 19 1PY -0.00996 -0.02236 -0.18924 0.00579 0.02923 20 1PZ -0.00003 0.00002 0.00001 -0.00004 0.00002 21 6 C 1S -0.24114 0.32275 -0.09265 -0.28164 -0.06360 22 1PX 0.06920 0.14486 -0.11903 -0.05312 -0.14102 23 1PY 0.16979 0.12247 -0.19277 0.18927 -0.07428 24 1PZ -0.00003 -0.00001 0.00002 -0.00006 0.00000 25 7 H 1S -0.17966 0.10676 0.13434 0.11078 -0.13513 26 8 H 1S 0.12171 0.18156 -0.04467 0.21189 -0.08174 27 9 H 1S 0.12766 -0.05765 0.25067 -0.02964 0.02040 28 10 C 1S -0.38418 0.24472 0.16187 0.17558 -0.14977 29 1PX 0.02043 -0.09926 -0.06429 -0.20998 -0.18813 30 1PY -0.02812 -0.01703 0.16497 0.04845 -0.22165 31 1PZ -0.00001 0.00000 0.00002 0.00004 -0.00003 32 11 C 1S 0.38424 0.24465 0.16191 -0.17556 -0.14973 33 1PX -0.02045 -0.09926 -0.06437 0.20995 -0.18813 34 1PY -0.02814 0.01703 -0.16500 0.04844 0.22163 35 1PZ -0.00002 -0.00001 -0.00004 0.00006 0.00010 36 12 H 1S -0.12766 -0.05764 0.25068 0.02976 0.02038 37 13 H 1S -0.12169 0.18157 -0.04459 -0.21189 -0.08170 38 14 H 1S 0.17967 0.10671 0.13436 -0.11076 -0.13506 39 15 O 1S 0.00003 -0.22329 -0.05094 -0.00007 -0.38925 40 1PX 0.00000 0.03447 0.00710 0.00002 0.13479 41 1PY -0.05631 0.00000 -0.00001 0.08297 0.00002 42 1PZ -0.00001 0.03046 -0.00386 0.00000 -0.16297 43 16 S 1S 0.00000 0.12759 0.02473 0.00004 0.39207 44 1PX 0.00001 0.20990 0.00847 0.00002 0.12890 45 1PY -0.20756 0.00002 -0.00002 0.21008 -0.00001 46 1PZ -0.00002 -0.00002 0.00000 0.00004 -0.00002 47 1D 0 0.00000 -0.04121 -0.00724 0.00000 -0.01806 48 1D+1 -0.00002 -0.00001 0.00000 0.00001 0.00000 49 1D-1 0.00000 0.00002 0.00001 0.00000 0.00001 50 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 51 1D-2 -0.03247 0.00000 0.00000 0.02235 0.00000 52 17 O 1S -0.00006 -0.22330 -0.05095 -0.00001 -0.38924 53 1PX 0.00000 0.03445 0.00710 0.00000 0.13483 54 1PY -0.05630 0.00001 -0.00001 0.08296 -0.00002 55 1PZ -0.00002 -0.03047 0.00386 0.00002 0.16292 56 18 H 1S -0.17964 0.10674 0.13428 0.11076 -0.13511 57 19 H 1S 0.17970 0.10673 0.13435 -0.11079 -0.13511 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59843 -0.59575 -0.59534 -0.55560 1 1 C 1S 0.02042 0.19509 -0.00068 -0.00056 -0.05042 2 1PX 0.23822 0.16069 -0.00024 -0.31844 0.12774 3 1PY 0.24112 0.10139 -0.00059 0.15402 0.00228 4 1PZ -0.00005 0.00020 0.08114 0.00008 -0.00005 5 2 C 1S 0.07112 -0.18957 0.00064 0.02932 -0.02304 6 1PX 0.06020 0.00744 -0.00040 0.33085 0.04603 7 1PY 0.29970 -0.21578 0.00083 -0.06108 0.37273 8 1PZ -0.00004 0.00050 0.14014 0.00016 -0.00013 9 3 C 1S 0.06703 0.18961 -0.00059 -0.09021 -0.10921 10 1PX -0.20884 -0.16455 0.00076 -0.14146 -0.15264 11 1PY -0.02681 0.08511 -0.00005 -0.17983 -0.01111 12 1PZ 0.00001 0.00101 0.27422 0.00035 -0.00015 13 4 C 1S 0.06707 -0.18953 0.00077 -0.09031 0.10921 14 1PX -0.20889 0.16462 -0.00041 -0.14137 0.15262 15 1PY 0.02682 0.08511 -0.00059 0.17988 -0.01104 16 1PZ 0.00003 0.00102 0.27418 0.00030 0.00019 17 5 C 1S 0.07105 0.18957 -0.00072 0.02942 0.02303 18 1PX 0.06024 -0.00759 -0.00045 0.33084 -0.04596 19 1PY -0.29964 -0.21588 0.00074 0.06098 0.37274 20 1PZ 0.00007 0.00051 0.14012 0.00020 0.00003 21 6 C 1S 0.02049 -0.19510 0.00069 -0.00067 0.05043 22 1PX 0.23825 -0.16043 0.00094 -0.31854 -0.12779 23 1PY -0.24116 0.10134 -0.00009 -0.15395 0.00227 24 1PZ 0.00008 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0.00000 44 1PX 0.05860 -0.00006 -0.00023 0.22279 -0.00007 45 1PY -0.00002 -0.22154 0.00061 -0.00007 -0.34348 46 1PZ 0.00001 0.00051 0.16702 0.00018 -0.00012 47 1D 0 0.00334 0.00001 0.00002 -0.01831 0.00000 48 1D+1 0.00000 0.00009 0.02438 0.00003 0.00000 49 1D-1 -0.00001 0.00000 0.00001 0.00002 -0.00007 50 1D+2 0.02079 0.00001 0.00002 -0.01946 0.00000 51 1D-2 -0.00001 0.00580 -0.00003 0.00000 -0.00291 52 17 O 1S 0.04989 0.00055 0.18760 0.21701 -0.00011 53 1PX 0.00498 -0.00054 -0.17027 -0.00477 0.00006 54 1PY 0.00001 -0.16440 0.00050 -0.00003 -0.28691 55 1PZ -0.03616 -0.00022 -0.08882 -0.28228 0.00010 56 18 H 1S -0.14220 -0.04251 0.22809 -0.01198 0.08929 57 19 H 1S -0.14230 0.04253 -0.22791 -0.01250 -0.08999 16 17 18 19 20 O O O O O Eigenvalues -- -0.54858 -0.53901 -0.53412 -0.52354 -0.52253 1 1 C 1S 0.00009 -0.02236 0.01816 0.04702 0.00004 2 1PX -0.00037 0.05564 -0.16804 -0.23334 -0.00034 3 1PY -0.00025 0.36919 -0.01387 -0.09828 -0.00008 4 1PZ -0.02315 -0.00008 0.00009 -0.00012 0.13619 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0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07360 52 17 O 1S 0.00000 1.87845 53 1PX 0.00000 0.00000 1.72638 54 1PY 0.00000 0.00000 0.00000 1.83951 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47981 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77287 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.10576 2 1PX 1.03958 3 1PY 0.99562 4 1PZ 0.99624 5 2 C 1S 1.10636 6 1PX 0.97272 7 1PY 1.07361 8 1PZ 1.01698 9 3 C 1S 1.08288 10 1PX 0.92099 11 1PY 0.94869 12 1PZ 1.00443 13 4 C 1S 1.08287 14 1PX 0.92100 15 1PY 0.94869 16 1PZ 1.00442 17 5 C 1S 1.10636 18 1PX 0.97271 19 1PY 1.07361 20 1PZ 1.01696 21 6 C 1S 1.10576 22 1PX 1.03958 23 1PY 0.99562 24 1PZ 0.99625 25 7 H 1S 0.77290 26 8 H 1S 0.84886 27 9 H 1S 0.84247 28 10 C 1S 1.14668 29 1PX 1.15816 30 1PY 1.23317 31 1PZ 1.25907 32 11 C 1S 1.14666 33 1PX 1.15815 34 1PY 1.23316 35 1PZ 1.25910 36 12 H 1S 0.84248 37 13 H 1S 0.84885 38 14 H 1S 0.77288 39 15 O 1S 1.87843 40 1PX 1.72650 41 1PY 1.83951 42 1PZ 1.47972 43 16 S 1S 1.21567 44 1PX 0.65772 45 1PY 0.67442 46 1PZ 0.63878 47 1D 0 0.12835 48 1D+1 0.09426 49 1D-1 0.05867 50 1D+2 0.01415 51 1D-2 0.07360 52 17 O 1S 1.87845 53 1PX 1.72638 54 1PY 1.83951 55 1PZ 1.47981 56 18 H 1S 0.77287 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137204 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956989 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169647 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137216 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772898 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842472 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797069 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842477 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772882 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924159 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.555619 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772894 Mulliken charges: 1 1 C -0.137204 2 C -0.169657 3 C 0.043005 4 C 0.043011 5 C -0.169647 6 C -0.137216 7 H 0.227102 8 H 0.151144 9 H 0.157528 10 C -0.797080 11 C -0.797069 12 H 0.157523 13 H 0.151145 14 H 0.227118 15 O -0.924159 16 S 2.444381 17 O -0.924159 18 H 0.227129 19 H 0.227106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013940 2 C -0.012130 3 C 0.043005 4 C 0.043011 5 C -0.012124 6 C 0.013929 10 C -0.342848 11 C -0.342845 15 O -0.924159 16 S 2.444381 17 O -0.924159 APT charges: 1 1 C -0.187357 2 C -0.190092 3 C 0.135088 4 C 0.135081 5 C -0.190070 6 C -0.187358 7 H 0.271804 8 H 0.190316 9 H 0.187819 10 C -1.152462 11 C -1.152466 12 H 0.187807 13 H 0.190314 14 H 0.271814 15 O -1.257621 16 S 3.461505 17 O -1.257643 18 H 0.271803 19 H 0.271801 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002959 2 C -0.002273 3 C 0.135088 4 C 0.135081 5 C -0.002263 6 C 0.002956 10 C -0.608854 11 C -0.608851 15 O -1.257621 16 S 3.461505 17 O -1.257643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5815 Y= 0.0000 Z= 0.0000 Tot= 5.5815 N-N= 3.409524974522D+02 E-N=-6.097471896710D+02 KE=-3.445627541722D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177941 -1.007941 2 O -1.119323 -1.081507 3 O -1.044737 -0.846563 4 O -1.031741 -0.985994 5 O -0.998157 -1.003177 6 O -0.914617 -0.917593 7 O -0.892794 -0.861518 8 O -0.793093 -0.778418 9 O -0.760567 -0.732007 10 O -0.722764 -0.650936 11 O -0.645326 -0.624168 12 O -0.598434 -0.585350 13 O -0.595755 -0.562613 14 O -0.595338 -0.506902 15 O -0.555595 -0.499049 16 O -0.548584 -0.543605 17 O -0.539010 -0.473611 18 O -0.534115 -0.487095 19 O -0.523540 -0.436780 20 O -0.522527 -0.393891 21 O -0.480342 -0.458398 22 O -0.476071 -0.442091 23 O -0.459289 -0.434132 24 O -0.433027 -0.302723 25 O -0.428175 -0.264093 26 O -0.421145 -0.258120 27 O -0.406532 -0.303783 28 O -0.372855 -0.395685 29 O -0.361015 -0.390394 30 V -0.007551 -0.287260 31 V -0.007475 -0.285225 32 V 0.024083 -0.191586 33 V 0.076911 -0.243511 34 V 0.096672 -0.192237 35 V 0.107085 -0.157872 36 V 0.122458 -0.172075 37 V 0.133589 -0.123891 38 V 0.138738 -0.114764 39 V 0.145581 -0.223742 40 V 0.159389 -0.193464 41 V 0.162827 -0.175556 42 V 0.164762 -0.183546 43 V 0.169644 -0.270372 44 V 0.172257 -0.200717 45 V 0.177279 -0.212122 46 V 0.187918 -0.248193 47 V 0.197852 -0.259557 48 V 0.204123 -0.266060 49 V 0.206703 -0.257907 50 V 0.209458 -0.234439 51 V 0.211511 -0.228988 52 V 0.214949 -0.200690 53 V 0.322224 -0.117600 54 V 0.327317 -0.116745 55 V 0.329610 -0.111712 56 V 0.345362 -0.076444 57 V 0.362054 -0.039388 Total kinetic energy from orbitals=-3.445627541722D+01 Exact polarizability: 112.852 0.002 89.452 0.002 -0.004 42.435 Approx polarizability: 83.517 0.002 79.043 0.003 -0.005 32.959 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 --- -0.4246 -0.0620 -0.0094 1.0926 2.4789 2.6786 Low frequencies --- 51.5643 127.8871 230.4778 Diagonal vibrational polarizability: 47.8292161 41.0255774 108.8989297 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 -- 51.5643 127.8870 230.4778 Red. masses -- 5.0461 3.8455 3.5023 Frc consts -- 0.0079 0.0371 0.1096 IR Inten -- 7.7839 0.0000 12.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 15 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 16 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.3934 298.7170 299.3052 Red. masses -- 3.2574 10.8268 5.8772 Frc consts -- 0.1331 0.5692 0.3102 IR Inten -- 0.0000 13.1257 20.9428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 6 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 11 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 14 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 16 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9039 404.0204 450.0007 Red. masses -- 2.6819 2.5577 6.7349 Frc consts -- 0.1668 0.2460 0.8035 IR Inten -- 7.9647 14.2576 151.1961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 7 1 0.01 0.30 0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 -0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 -0.15 0.00 14 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 15 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 0.23 0.00 16 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 18 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 19 1 0.01 -0.30 0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 10 11 12 A A A Frequencies -- 455.0403 495.8562 535.1872 Red. masses -- 2.3524 12.6019 6.0898 Frc consts -- 0.2870 1.8256 1.0277 IR Inten -- 0.0001 151.6693 0.4669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 0.13 -0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 -0.01 -0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 -0.01 0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 0.13 0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 0.25 0.00 0.00 -0.20 0.17 0.00 7 1 -0.10 0.13 0.13 -0.09 -0.15 -0.02 0.28 -0.12 -0.01 8 1 0.00 0.00 0.56 0.19 0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.20 0.14 -0.15 0.00 0.04 0.10 0.00 10 6 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 0.00 11 6 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 0.00 12 1 0.00 0.00 0.20 0.14 0.15 0.00 -0.04 0.10 0.00 13 1 0.00 0.00 -0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 14 1 -0.10 -0.13 -0.13 -0.09 0.15 0.02 -0.28 -0.12 -0.01 15 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 16 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 -0.09 -0.15 0.02 0.27 -0.12 0.01 19 1 0.10 0.13 -0.13 -0.09 0.15 -0.02 -0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9427 637.9702 796.5811 Red. masses -- 6.5185 2.5555 1.1838 Frc consts -- 1.3231 0.6128 0.4426 IR Inten -- 22.9810 0.0000 43.6958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 8 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.09 0.06 15 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 16 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 18 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 19 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.8401 824.6063 849.9810 Red. masses -- 4.5352 5.8589 6.3754 Frc consts -- 1.7009 2.3473 2.7138 IR Inten -- 38.4716 12.0654 198.5755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 2 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 3 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 4 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 5 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 6 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 7 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 8 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 10 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 11 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 12 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 13 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 14 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 16 16 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 17 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 19 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6262 885.0236 900.1932 Red. masses -- 1.4868 2.9402 1.8408 Frc consts -- 0.6701 1.3569 0.8789 IR Inten -- 0.0000 11.7970 61.7663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 14 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 16 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2387 956.4924 983.6536 Red. masses -- 1.4436 1.4839 1.6451 Frc consts -- 0.7094 0.7999 0.9378 IR Inten -- 0.0000 1.9728 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 15 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4776 1036.0901 1052.4264 Red. masses -- 15.6020 1.2136 1.1908 Frc consts -- 9.7234 0.7675 0.7771 IR Inten -- 438.2843 93.1220 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 3 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 4 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 5 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 6 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.12 0.07 0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 8 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 11 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 12 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 13 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 -0.11 -0.07 -0.05 0.48 0.00 0.05 0.49 -0.02 0.04 15 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 16 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 0.07 -0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 19 1 -0.12 -0.07 0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.1486 1136.8433 1146.4403 Red. masses -- 3.4555 1.4860 1.5243 Frc consts -- 2.3578 1.1316 1.1804 IR Inten -- 77.0860 16.3630 7.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 11 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 12 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 13 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 14 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7945 1204.2456 1209.1235 Red. masses -- 6.3992 1.1308 1.1626 Frc consts -- 5.3014 0.9662 1.0015 IR Inten -- 627.6751 130.1012 30.2682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 7 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.12 0.01 0.00 10 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 11 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 13 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 14 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.34 -0.26 15 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 19 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.34 0.26 34 35 36 A A A Frequencies -- 1219.2514 1232.4195 1246.4009 Red. masses -- 1.1969 1.2284 1.3694 Frc consts -- 1.0483 1.0993 1.2534 IR Inten -- 56.2374 118.1932 292.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 2 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 5 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 7 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 11 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.14 -0.22 0.00 -0.25 -0.44 0.00 -0.20 -0.26 0.00 14 1 -0.40 -0.15 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.15 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 19 1 -0.39 -0.15 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.1030 1288.6063 1374.2891 Red. masses -- 1.9391 1.5777 3.9665 Frc consts -- 1.8026 1.5435 4.4138 IR Inten -- 51.9808 0.2410 58.0948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 4 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 5 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 8 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 11 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 12 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 13 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 14 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 19 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1498.2230 1519.1229 1641.9481 Red. masses -- 5.1489 5.5944 10.3454 Frc consts -- 6.8096 7.6066 16.4329 IR Inten -- 6.2074 78.3639 0.7487 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.07 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.08 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 8 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 9 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 10 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 11 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 12 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 13 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 14 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 19 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1659.9058 2657.9832 2659.2872 Red. masses -- 11.3494 1.0841 1.0854 Frc consts -- 18.4242 4.5125 4.5223 IR Inten -- 2.6634 0.0070 326.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.02 0.03 0.07 -0.32 0.37 -0.07 0.32 -0.38 8 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 11 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 12 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.02 0.03 0.07 0.32 -0.38 0.07 0.32 -0.38 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 -0.03 -0.07 0.32 0.37 0.07 -0.32 -0.38 19 1 -0.03 0.02 -0.03 -0.07 -0.32 -0.38 -0.07 -0.32 -0.37 46 47 48 A A A Frequencies -- 2740.0943 2745.4522 2747.1534 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6442 4.6769 4.7536 IR Inten -- 266.2260 24.1837 4.2847 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 0.04 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 -0.01 0.05 -0.06 8 1 -0.06 -0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 11 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.03 0.00 -0.01 0.01 0.00 0.55 -0.32 0.00 14 1 -0.06 -0.29 0.38 -0.06 -0.29 0.38 0.01 0.05 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 -0.01 0.05 0.06 19 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 0.01 0.05 0.07 49 50 51 A A A Frequencies -- 2753.7988 2758.2867 2767.5233 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8063 4.8659 IR Inten -- 89.0606 331.3287 81.2284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 8 1 0.45 0.26 0.00 0.25 0.14 0.00 0.41 0.24 0.00 9 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 14 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.065052670.387633007.98979 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52742 0.67583 0.59998 Zero-point vibrational energy 357593.4 (Joules/Mol) 85.46686 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.19 184.00 331.61 378.96 429.79 (Kelvin) 430.63 467.46 581.29 647.45 654.70 713.43 770.01 844.48 917.90 1146.10 1147.91 1186.42 1222.93 1258.39 1273.35 1295.18 1313.95 1376.18 1415.26 1479.75 1490.70 1514.20 1548.34 1635.66 1649.47 1706.09 1732.64 1739.66 1754.23 1773.17 1793.29 1807.25 1854.01 1977.29 2155.61 2185.68 2362.39 2388.23 3824.24 3826.12 3942.38 3950.09 3952.54 3962.10 3968.55 3981.84 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145232 Thermal correction to Enthalpy= 0.146176 Thermal correction to Gibbs Free Energy= 0.101642 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043587 Sum of electronic and thermal Enthalpies= 0.044531 Sum of electronic and thermal Free Energies= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.357 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176962D-46 -46.752120 -107.650733 Total V=0 0.786053D+16 15.895452 36.600631 Vib (Bot) 0.241116D-60 -60.617774 -139.577583 Vib (Bot) 1 0.400842D+01 0.602973 1.388397 Vib (Bot) 2 0.159494D+01 0.202745 0.466838 Vib (Bot) 3 0.854387D+00 -0.068345 -0.157371 Vib (Bot) 4 0.736183D+00 -0.133014 -0.306276 Vib (Bot) 5 0.637104D+00 -0.195789 -0.450822 Vib (Bot) 6 0.635642D+00 -0.196787 -0.453119 Vib (Bot) 7 0.576874D+00 -0.238919 -0.550132 Vib (Bot) 8 0.439855D+00 -0.356691 -0.821311 Vib (Bot) 9 0.381082D+00 -0.418981 -0.964741 Vib (Bot) 10 0.375316D+00 -0.425603 -0.979987 Vib (Bot) 11 0.332670D+00 -0.477986 -1.100604 Vib (Bot) 12 0.297382D+00 -0.526685 -1.212737 Vib (Bot) 13 0.257813D+00 -0.588696 -1.355522 Vib (V=0) 0.107102D+03 2.029797 4.673781 Vib (V=0) 1 0.453948D+01 0.657006 1.512813 Vib (V=0) 2 0.217148D+01 0.336756 0.775409 Vib (V=0) 3 0.148994D+01 0.173168 0.398734 Vib (V=0) 4 0.138992D+01 0.142991 0.329250 Vib (V=0) 5 0.130988D+01 0.117231 0.269934 Vib (V=0) 6 0.130873D+01 0.116849 0.269056 Vib (V=0) 7 0.126340D+01 0.101542 0.233808 Vib (V=0) 8 0.116594D+01 0.066675 0.153525 Vib (V=0) 9 0.112867D+01 0.052566 0.121038 Vib (V=0) 10 0.112519D+01 0.051226 0.117952 Vib (V=0) 11 0.110056D+01 0.041613 0.095817 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857315D+06 5.933141 13.661561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045837 0.000007999 -0.000009676 2 6 -0.000055954 0.000048000 0.000012391 3 6 0.000012228 0.000031033 -0.000002350 4 6 -0.000054943 -0.000026487 0.000001841 5 6 -0.000024633 -0.000047441 -0.000006239 6 6 0.000044559 -0.000002064 0.000005118 7 1 0.000018377 -0.000021210 -0.000009790 8 1 0.000006931 0.000007939 0.000008379 9 1 0.000001218 0.000001360 0.000001368 10 6 -0.000031221 0.000034493 0.000028463 11 6 0.000022733 -0.000056004 0.000053918 12 1 0.000000763 -0.000002959 -0.000001907 13 1 0.000007828 -0.000008056 -0.000011036 14 1 -0.000002729 -0.000000991 -0.000023409 15 8 0.000032385 0.000003252 0.000028677 16 16 -0.000062889 0.000007628 -0.000022778 17 8 0.000011029 -0.000006472 -0.000005897 18 1 0.000018832 -0.000005439 -0.000024330 19 1 0.000009649 0.000035417 -0.000022743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062889 RMS 0.000025981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063842 RMS 0.000013939 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07739 Eigenvalues --- 0.08940 0.09144 0.10737 0.10891 0.10960 Eigenvalues --- 0.10967 0.14916 0.15377 0.15466 0.16229 Eigenvalues --- 0.16734 0.21590 0.22422 0.24279 0.25034 Eigenvalues --- 0.25136 0.26293 0.26404 0.27466 0.28070 Eigenvalues --- 0.28308 0.28530 0.36963 0.39094 0.46351 Eigenvalues --- 0.46727 0.51614 0.52348 0.53744 0.54469 Eigenvalues --- 0.68748 Angle between quadratic step and forces= 68.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029171 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65020 -0.00006 0.00000 -0.00016 -0.00016 2.65004 R2 2.63768 -0.00005 0.00000 -0.00001 -0.00001 2.63767 R3 2.05872 -0.00001 0.00000 -0.00002 -0.00002 2.05870 R4 2.63275 -0.00001 0.00000 0.00005 0.00005 2.63280 R5 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R6 2.68197 -0.00004 0.00000 -0.00010 -0.00010 2.68187 R7 2.81679 0.00000 0.00000 -0.00005 -0.00005 2.81674 R8 2.63281 -0.00003 0.00000 -0.00001 -0.00001 2.63280 R9 2.81669 0.00001 0.00000 0.00004 0.00004 2.81674 R10 2.65019 -0.00006 0.00000 -0.00015 -0.00015 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05873 -0.00001 0.00000 -0.00003 -0.00003 2.05870 R13 2.09735 0.00002 0.00000 0.00012 0.00012 2.09747 R14 3.36285 -0.00002 0.00000 -0.00007 -0.00007 3.36278 R15 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R16 2.09755 -0.00002 0.00000 -0.00008 -0.00008 2.09747 R17 3.36294 -0.00002 0.00000 -0.00015 -0.00015 3.36278 R18 2.09729 0.00004 0.00000 0.00018 0.00018 2.09747 R19 2.73328 0.00004 0.00000 0.00009 0.00009 2.73338 R20 2.73334 0.00001 0.00000 0.00003 0.00003 2.73338 A1 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A2 2.08628 0.00000 0.00000 0.00006 0.00006 2.08634 A3 2.09434 -0.00001 0.00000 -0.00007 -0.00007 2.09428 A4 2.08387 0.00001 0.00000 0.00005 0.00005 2.08393 A5 2.09765 0.00000 0.00000 0.00003 0.00003 2.09768 A6 2.10166 -0.00001 0.00000 -0.00008 -0.00008 2.10158 A7 2.09679 -0.00002 0.00000 -0.00010 -0.00010 2.09669 A8 2.17192 0.00001 0.00000 0.00005 0.00005 2.17197 A9 2.01448 0.00001 0.00000 0.00005 0.00005 2.01453 A10 2.09664 0.00000 0.00000 0.00005 0.00005 2.09669 A11 2.01460 -0.00001 0.00000 -0.00008 -0.00008 2.01453 A12 2.17194 0.00001 0.00000 0.00002 0.00002 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10162 0.00000 0.00000 -0.00004 -0.00004 2.10158 A15 2.09764 0.00000 0.00000 0.00004 0.00004 2.09768 A16 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.09434 -0.00001 0.00000 -0.00007 -0.00007 2.09428 A18 2.08626 0.00000 0.00000 0.00008 0.00008 2.08634 A19 1.94720 0.00001 0.00000 0.00012 0.00012 1.94732 A20 1.83708 -0.00001 0.00000 -0.00001 -0.00001 1.83707 A21 1.94698 0.00001 0.00000 0.00034 0.00034 1.94732 A22 1.95946 0.00000 0.00000 -0.00006 -0.00006 1.95940 A23 1.81714 -0.00001 0.00000 -0.00041 -0.00041 1.81673 A24 1.95936 0.00000 0.00000 0.00004 0.00004 1.95940 A25 1.94729 0.00000 0.00000 0.00002 0.00002 1.94732 A26 1.83703 0.00000 0.00000 0.00004 0.00004 1.83707 A27 1.94724 0.00000 0.00000 0.00008 0.00008 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81695 -0.00001 0.00000 -0.00021 -0.00021 1.81673 A30 1.95943 -0.00001 0.00000 -0.00004 -0.00004 1.95940 A31 1.72158 0.00000 0.00000 -0.00001 -0.00001 1.72158 A32 1.90855 0.00001 0.00000 0.00012 0.00012 1.90867 A33 1.90875 0.00000 0.00000 -0.00008 -0.00008 1.90867 A34 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A35 1.90857 0.00001 0.00000 0.00011 0.00011 1.90867 A36 2.07475 -0.00001 0.00000 -0.00012 -0.00012 2.07463 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D3 3.14140 0.00000 0.00000 0.00019 0.00019 -3.14159 D4 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D5 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D6 -3.14123 0.00000 0.00000 -0.00037 -0.00037 3.14159 D7 -3.14126 0.00000 0.00000 -0.00033 -0.00033 3.14159 D8 0.00046 -0.00001 0.00000 -0.00046 -0.00046 0.00000 D9 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D10 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 D11 3.14141 0.00000 0.00000 0.00019 0.00019 3.14159 D12 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D13 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D14 -3.14123 0.00000 0.00000 -0.00036 -0.00036 3.14159 D15 -3.14123 0.00000 0.00000 -0.00037 -0.00037 3.14159 D16 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D17 1.01183 0.00000 0.00000 0.00018 0.00018 1.01201 D18 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D19 -1.01241 0.00000 0.00000 0.00040 0.00040 -1.01201 D20 -2.12980 0.00000 0.00000 0.00022 0.00022 -2.12959 D21 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D22 2.12915 0.00000 0.00000 0.00044 0.00044 2.12959 D23 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D24 3.14140 0.00000 0.00000 0.00019 0.00019 -3.14159 D25 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 D26 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D27 -2.12978 0.00000 0.00000 0.00020 0.00020 -2.12959 D28 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D29 2.12919 0.00000 0.00000 0.00040 0.00040 2.12959 D30 1.01184 0.00000 0.00000 0.00017 0.00017 1.01201 D31 3.14125 0.00000 0.00000 0.00034 0.00034 -3.14159 D32 -1.01237 0.00000 0.00000 0.00037 0.00037 -1.01201 D33 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D34 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 D35 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D36 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 1.99183 0.00000 0.00000 0.00006 0.00006 1.99189 D39 -1.99183 -0.00001 0.00000 -0.00007 -0.00007 -1.99189 D40 2.12162 0.00001 0.00000 0.00012 0.00012 2.12175 D41 -2.16971 0.00001 0.00000 0.00016 0.00016 -2.16954 D42 0.12982 0.00000 0.00000 0.00004 0.00004 0.12985 D43 -2.12134 -0.00001 0.00000 -0.00041 -0.00041 -2.12175 D44 -0.12948 -0.00001 0.00000 -0.00037 -0.00037 -0.12985 D45 2.17004 -0.00002 0.00000 -0.00050 -0.00050 2.16954 D46 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D47 -1.99154 -0.00001 0.00000 -0.00035 -0.00035 -1.99189 D48 1.99217 0.00000 0.00000 -0.00027 -0.00027 1.99189 D49 2.12184 0.00001 0.00000 -0.00009 -0.00009 2.12175 D50 0.13008 0.00000 0.00000 -0.00023 -0.00023 0.12985 D51 -2.16939 0.00000 0.00000 -0.00015 -0.00015 -2.16954 D52 -2.12143 0.00000 0.00000 -0.00031 -0.00031 -2.12175 D53 2.16999 -0.00001 0.00000 -0.00045 -0.00045 2.16954 D54 -0.12948 -0.00001 0.00000 -0.00037 -0.00037 -0.12985 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-5.775219D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,16) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,18) 1.11 -DE/DX = 0.0 ! ! R16 R(11,14) 1.11 -DE/DX = 0.0 ! ! R17 R(11,16) 1.7796 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1098 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.468 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.535 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3972 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1865 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4164 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.137 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4418 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4212 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1285 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4282 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4432 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.414 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1857 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4689 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.997 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5341 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5665 -DE/DX = 0.0 ! ! A20 A(3,10,16) 105.257 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.5537 -DE/DX = 0.0 ! ! A22 A(7,10,16) 112.2688 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.1147 -DE/DX = 0.0 ! ! A24 A(16,10,18) 112.2628 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5718 -DE/DX = 0.0 ! ! A26 A(4,11,16) 105.2541 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.5689 -DE/DX = 0.0 ! ! A28 A(14,11,16) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.1034 -DE/DX = 0.0 ! ! A30 A(16,11,19) 112.2673 -DE/DX = 0.0 ! ! A31 A(10,16,11) 98.6395 -DE/DX = 0.0 ! ! A32 A(10,16,15) 109.3517 -DE/DX = 0.0 ! ! A33 A(10,16,17) 109.3634 -DE/DX = 0.0 ! ! A34 A(11,16,15) 109.3587 -DE/DX = 0.0 ! ! A35 A(11,16,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(15,16,17) 118.8744 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0056 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0055 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0108 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0107 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0137 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.021 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.019 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0262 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0106 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0129 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9893 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0129 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0189 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0205 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.021 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0225 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.9734 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.9906 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -58.0066 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0288 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -0.0115 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 121.9912 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0108 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -180.0108 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0125 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0126 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -122.0276 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -0.0214 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 121.9936 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.9741 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -180.0197 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -58.0048 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0054 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0126 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.9946 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0125 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) -0.0013 -DE/DX = 0.0 ! ! D38 D(3,10,16,15) 114.1236 -DE/DX = 0.0 ! ! D39 D(3,10,16,17) -114.1233 -DE/DX = 0.0 ! ! D40 D(7,10,16,11) 121.56 -DE/DX = 0.0 ! ! D41 D(7,10,16,15) -124.3151 -DE/DX = 0.0 ! ! D42 D(7,10,16,17) 7.438 -DE/DX = 0.0 ! ! D43 D(18,10,16,11) -121.5436 -DE/DX = 0.0 ! ! D44 D(18,10,16,15) -7.4187 -DE/DX = 0.0 ! ! D45 D(18,10,16,17) 124.3344 -DE/DX = 0.0 ! ! D46 D(4,11,16,10) 0.0124 -DE/DX = 0.0 ! ! D47 D(4,11,16,15) -114.107 -DE/DX = 0.0 ! ! D48 D(4,11,16,17) 114.1428 -DE/DX = 0.0 ! ! D49 D(14,11,16,10) 121.5725 -DE/DX = 0.0 ! ! D50 D(14,11,16,15) 7.4532 -DE/DX = 0.0 ! ! D51 D(14,11,16,17) -124.2971 -DE/DX = 0.0 ! ! D52 D(19,11,16,10) -121.5491 -DE/DX = 0.0 ! ! D53 D(19,11,16,15) 124.3315 -DE/DX = 0.0 ! ! D54 D(19,11,16,17) -7.4187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|WM1415|14-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.0361333596,-0.8365308851,-0.0061695513|C, -1.783944905,-1.4361101804,-0.2044762498|C,-0.6364476444,-0.6463165139 ,-0.1829414965|C,-0.737879113,0.7519843308,0.0377442426|C,-1.985440459 3,1.3402815407,0.2341184098|C,-3.1359150675,0.5386214362,0.2112112836| H,0.8540576632,-1.6821031866,-1.3557169576|H,-3.9349187577,-1.45197127 78,-0.0227364019|H,-1.7114459071,-2.5088774456,-0.3735075211|C,0.74729 5537,-1.1643041132,-0.379858233|C,0.5542245465,1.4950487588,0.03932873 82|H,-2.0686022534,2.4121573861,0.4039314537|H,-4.1125414049,0.9963355 823,0.3647217163|H,0.7131593307,2.0352571553,0.9958633304|O,2.63958551 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:09:51 2017.