Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5004. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelo tropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.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; ------------------------------------------------ Chelotropic product PM6 optimisation ex 3 jjr115 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.24938 -1.48062 0. C -1.8036 -1.48062 0. C -1.10491 -0.29018 0. C -1.83141 0.91231 0.00013 C -3.22137 0.91231 0.00025 C -3.94792 -0.29016 0.00025 C -3.67638 -2.87434 -0.00023 C -1.37662 -2.87418 -0.00014 H -0.00612 -0.27365 -0.00015 H -1.28544 1.86755 0.00015 H -3.76737 1.86752 0.00049 H -5.04668 -0.27345 0.00045 H -4.25903 -3.07341 -0.87533 H -4.25908 -3.07368 0.87477 H -0.79391 -3.0733 -0.87519 H -0.79403 -3.07352 0.87493 S -2.52676 -3.68582 -0.00032 O -2.52676 -4.64921 -1.36443 O -2.52686 -4.64966 1.36346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,14) 1.07 estimate D2E/DX2 ! ! R15 R(7,17) 1.4072 estimate D2E/DX2 ! ! R16 R(8,15) 1.07 estimate D2E/DX2 ! ! R17 R(8,16) 1.07 estimate D2E/DX2 ! ! R18 R(8,17) 1.4077 estimate D2E/DX2 ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,14) 109.7261 estimate D2E/DX2 ! ! A21 A(1,7,17) 108.183 estimate D2E/DX2 ! ! A22 A(13,7,14) 109.731 estimate D2E/DX2 ! ! A23 A(13,7,17) 109.7261 estimate D2E/DX2 ! ! A24 A(14,7,17) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,15) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,16) 109.7276 estimate D2E/DX2 ! ! A27 A(2,8,17) 108.1756 estimate D2E/DX2 ! ! A28 A(15,8,16) 109.7325 estimate D2E/DX2 ! ! A29 A(15,8,17) 109.7276 estimate D2E/DX2 ! ! A30 A(16,8,17) 109.7276 estimate D2E/DX2 ! ! A31 A(7,17,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,17,18) 109.4341 estimate D2E/DX2 ! ! A33 A(7,17,19) 109.4341 estimate D2E/DX2 ! ! A34 A(8,17,18) 109.4341 estimate D2E/DX2 ! ! A35 A(8,17,19) 109.4341 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.5183 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -119.6802 estimate D2E/DX2 ! ! D10 D(2,1,7,14) 119.6838 estimate D2E/DX2 ! ! D11 D(2,1,7,17) 0.0018 estimate D2E/DX2 ! ! D12 D(6,1,7,13) 60.3229 estimate D2E/DX2 ! ! D13 D(6,1,7,14) -60.313 estimate D2E/DX2 ! ! D14 D(6,1,7,17) -179.9951 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,15) 119.6843 estimate D2E/DX2 ! ! D20 D(1,2,8,16) -119.6761 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 0.0041 estimate D2E/DX2 ! ! D22 D(3,2,8,15) -60.3088 estimate D2E/DX2 ! ! D23 D(3,2,8,16) 60.3308 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -179.989 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,17,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,17,18) -119.9932 estimate D2E/DX2 ! ! D39 D(1,7,17,19) 119.9947 estimate D2E/DX2 ! ! D40 D(13,7,17,8) 119.6828 estimate D2E/DX2 ! ! D41 D(13,7,17,18) -0.3111 estimate D2E/DX2 ! ! D42 D(13,7,17,19) -120.3232 estimate D2E/DX2 ! ! D43 D(14,7,17,8) -119.6813 estimate D2E/DX2 ! ! D44 D(14,7,17,18) 120.3248 estimate D2E/DX2 ! ! D45 D(14,7,17,19) 0.3127 estimate D2E/DX2 ! ! D46 D(2,8,17,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,17,18) 119.9909 estimate D2E/DX2 ! ! D48 D(2,8,17,19) -119.997 estimate D2E/DX2 ! ! D49 D(15,8,17,7) -119.6832 estimate D2E/DX2 ! ! D50 D(15,8,17,18) 0.3107 estimate D2E/DX2 ! ! D51 D(15,8,17,19) 120.3228 estimate D2E/DX2 ! ! D52 D(16,8,17,7) 119.6771 estimate D2E/DX2 ! ! D53 D(16,8,17,18) -120.3289 estimate D2E/DX2 ! ! D54 D(16,8,17,19) -0.3168 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 -3.249378 -1.480619 0.000000 2 6 0 -1.803599 -1.480619 0.000000 3 6 0 -1.104911 -0.290179 0.000000 4 6 0 -1.831406 0.912309 0.000130 5 6 0 -3.221369 0.912308 0.000247 6 6 0 -3.947919 -0.290157 0.000252 7 6 0 -3.676382 -2.874338 -0.000230 8 6 0 -1.376622 -2.874178 -0.000143 9 1 0 -0.006124 -0.273646 -0.000147 10 1 0 -1.285439 1.867551 0.000150 11 1 0 -3.767374 1.867517 0.000485 12 1 0 -5.046681 -0.273455 0.000454 13 1 0 -4.259027 -3.073406 -0.875328 14 1 0 -4.259079 -3.073678 0.874771 15 1 0 -0.793912 -3.073300 -0.875186 16 1 0 -0.794032 -3.073516 0.874930 17 16 0 -2.526757 -3.685818 -0.000322 18 8 0 -2.526761 -4.649205 -1.364428 19 8 0 -2.526864 -4.649660 1.363462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054881 4.296627 4.748231 4.210615 14 H 2.079077 3.054906 4.296728 4.748336 4.210668 15 H 3.054815 2.078954 2.934013 4.210422 4.748052 16 H 3.054759 2.078954 2.934129 4.210490 4.748035 17 S 2.320578 2.320746 3.681306 4.650407 4.650296 18 O 3.524738 3.524850 4.783768 5.768534 5.768470 19 O 3.524753 3.524907 4.783938 5.768695 5.768552 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934264 1.070000 3.018924 5.166409 5.832816 14 H 2.934212 1.070000 3.018913 5.166555 5.832945 15 H 4.296514 3.018902 1.070000 3.037164 5.041807 16 H 4.296412 3.018861 1.070000 3.037406 5.041911 17 S 3.681062 1.407174 1.407683 4.242229 5.690411 18 O 4.783654 2.516509 2.516906 5.230717 6.772818 19 O 4.783619 2.516509 2.516906 5.230972 6.773021 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041973 3.037617 0.000000 14 H 5.041980 3.037433 1.750099 0.000000 15 H 5.832662 5.166422 3.465115 3.881976 0.000000 16 H 5.832601 5.166244 3.881958 3.465048 1.750116 17 S 5.690225 4.241962 2.035054 2.035054 2.035514 18 O 6.772723 5.230687 2.392302 3.239942 2.392823 19 O 6.772753 5.230530 3.239930 2.392302 3.240306 16 17 18 19 16 H 0.000000 17 S 2.035514 0.000000 18 O 3.240351 1.670000 0.000000 19 O 2.392824 1.670000 2.727890 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647293 -0.722873 -0.000127 2 6 0 0.647441 0.722906 -0.000127 3 6 0 1.837953 1.421473 -0.000127 4 6 0 3.040366 0.694855 -0.000257 5 6 0 3.040223 -0.695108 -0.000374 6 6 0 1.837684 -1.421535 -0.000379 7 6 0 -0.746469 -1.149734 0.000103 8 6 0 -0.746074 1.150026 0.000016 9 1 0 1.854598 2.520258 0.000020 10 1 0 3.995664 1.240724 -0.000277 11 1 0 3.995376 -1.241211 -0.000612 12 1 0 1.854274 -2.520299 -0.000581 13 1 0 -0.945597 -1.732359 0.875201 14 1 0 -0.945870 -1.732411 -0.874899 15 1 0 -0.945137 1.732756 0.875058 16 1 0 -0.945353 1.732637 -0.875057 17 16 0 -1.557832 -0.000026 0.000195 18 8 0 -2.521219 0.000068 1.364300 19 8 0 -2.521675 -0.000035 -1.363589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5920856 0.7095510 0.6462450 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.223207144583 -1.366031193504 -0.000240781388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.223486541364 1.366095150887 -0.000240781388 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 3.473227128684 2.686194063796 -0.000240781388 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 5.745459719730 1.313085103267 -0.000486445785 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 5.745189219664 -1.313564287649 -0.000707543743 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 3.472719291384 -2.686312425966 -0.000716992373 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 C7 Shell 7 SP 6 bf 25 - 28 -1.410622576365 -2.172682470745 0.000193855623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.409875791582 2.173234046976 0.000029449449 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.504682311255 4.762597366312 0.000037008354 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 H10 Shell 10 S 6 bf 34 - 34 7.550710989039 2.344628604956 -0.000524240308 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 H11 Shell 11 S 6 bf 35 - 35 7.550167104431 -2.345548793572 -0.001157298562 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 H12 Shell 12 S 6 bf 36 - 36 3.504069161342 -4.762674907992 -0.001098717052 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 -1.786919153463 -3.273683477795 1.653889660723 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 -1.787434548607 -3.273782560123 -1.653318608248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.786049360227 3.274434817553 1.653620223571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.786458093334 3.274208564646 -1.653618942423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.943875365638 -0.000049258082 0.000367710427 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -4.764413835111 0.000128715128 2.578154050913 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.765274493014 -0.000066141007 -2.576810591779 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5966372913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175879113953 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 1.0051 ********************************************************************** 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 -- -1.33828 -1.14290 -1.08429 -1.00174 -0.98978 Alpha occ. eigenvalues -- -0.88499 -0.88437 -0.82090 -0.81315 -0.74634 Alpha occ. eigenvalues -- -0.68803 -0.68121 -0.64494 -0.62223 -0.61144 Alpha occ. eigenvalues -- -0.58967 -0.57222 -0.56945 -0.52749 -0.50917 Alpha occ. eigenvalues -- -0.49907 -0.48901 -0.45693 -0.41064 -0.39646 Alpha occ. eigenvalues -- -0.36091 -0.36058 -0.34760 -0.34277 Alpha virt. eigenvalues -- -0.04553 -0.03950 0.04003 0.04284 0.05929 Alpha virt. eigenvalues -- 0.06514 0.09578 0.10858 0.11888 0.12143 Alpha virt. eigenvalues -- 0.12716 0.12899 0.13154 0.13669 0.14510 Alpha virt. eigenvalues -- 0.15303 0.15778 0.16349 0.16943 0.17712 Alpha virt. eigenvalues -- 0.17770 0.17885 0.18243 0.32757 0.33026 Alpha virt. eigenvalues -- 0.33762 0.34618 0.34657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33828 -1.14290 -1.08429 -1.00174 -0.98978 1 1 C 1S 0.26697 0.29982 -0.24291 -0.33048 -0.14102 2 1PX -0.13270 0.17113 0.06434 0.03260 -0.17389 3 1PY 0.06794 0.05067 0.15659 -0.07637 0.10168 4 1PZ 0.00002 -0.00003 -0.00001 0.00000 0.00004 5 2 C 1S 0.26690 0.29999 0.24320 -0.32944 0.14261 6 1PX -0.13266 0.17100 -0.06472 0.03337 0.17387 7 1PY -0.06796 -0.05059 0.15649 0.07707 0.10131 8 1PZ 0.00002 -0.00001 0.00001 0.00000 0.00000 9 3 C 1S 0.04826 0.36518 0.18681 0.01032 0.45000 10 1PX -0.04429 0.01179 -0.07030 0.19864 0.03890 11 1PY -0.02738 -0.14317 -0.00630 -0.00596 -0.02029 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 13 4 C 1S 0.01177 0.38019 0.05103 0.37409 0.24686 14 1PX -0.01590 -0.12200 -0.03463 0.04143 -0.10077 15 1PY -0.00480 -0.07309 0.03916 -0.09661 0.17861 16 1PZ 0.00000 0.00000 0.00001 -0.00001 0.00002 17 5 C 1S 0.01177 0.38020 -0.05175 0.37289 -0.24856 18 1PX -0.01590 -0.12198 0.03475 0.04198 0.10053 19 1PY 0.00480 0.07311 0.03902 0.09747 0.17815 20 1PZ 0.00000 0.00001 0.00000 0.00000 0.00002 21 6 C 1S 0.04829 0.36515 -0.18722 0.00793 -0.44992 22 1PX -0.04431 0.01186 0.07007 0.19861 -0.03986 23 1PY 0.02739 0.14317 -0.00643 0.00581 -0.02026 24 1PZ 0.00001 0.00002 -0.00001 -0.00002 0.00000 25 7 C 1S 0.41533 -0.06278 -0.46779 0.00157 0.20023 26 1PX -0.01356 0.10616 -0.00968 -0.22784 -0.09445 27 1PY 0.17598 -0.02618 0.03418 0.02177 0.00007 28 1PZ 0.00000 -0.00001 0.00000 0.00003 0.00002 29 8 C 1S 0.41493 -0.06224 0.46815 0.00108 -0.20034 30 1PX -0.01350 0.10612 0.00989 -0.22726 0.09559 31 1PY -0.17593 0.02615 0.03399 -0.02161 0.00028 32 1PZ 0.00001 -0.00001 0.00000 0.00003 0.00000 33 9 H 1S 0.01318 0.09984 0.08115 0.00457 0.18973 34 10 H 1S -0.00011 0.10758 0.01851 0.16121 0.11013 35 11 H 1S -0.00011 0.10758 -0.01876 0.16070 -0.11090 36 12 H 1S 0.01319 0.09983 -0.08128 0.00357 -0.18973 37 13 H 1S 0.13600 -0.02501 -0.20756 0.01573 0.09063 38 14 H 1S 0.13600 -0.02501 -0.20757 0.01573 0.09063 39 15 H 1S 0.13585 -0.02478 0.20767 0.01552 -0.09073 40 16 H 1S 0.13585 -0.02478 0.20766 0.01552 -0.09073 41 17 S 1S 0.51166 -0.17723 0.00001 0.31980 -0.00086 42 1PX 0.19531 0.01092 0.00011 -0.12947 0.00030 43 1PY -0.00018 0.00020 0.31485 -0.00029 -0.18088 44 1PZ -0.00003 0.00000 -0.00001 0.00002 0.00001 45 1D 0 -0.03372 0.00440 -0.00001 0.01040 -0.00003 46 1D+1 -0.00001 0.00000 0.00000 0.00001 0.00000 47 1D-1 0.00000 0.00000 -0.00001 0.00000 0.00001 48 1D+2 -0.00810 0.01097 0.00002 -0.01923 0.00004 49 1D-2 -0.00005 0.00004 0.06548 -0.00005 -0.03579 50 18 O 1S 0.05147 -0.05041 -0.00003 0.19557 -0.00052 51 1PX 0.06164 -0.02922 0.00000 0.06821 -0.00018 52 1PY -0.00002 0.00003 0.04277 -0.00006 -0.02855 53 1PZ -0.05873 0.04000 0.00002 -0.11230 0.00029 54 19 O 1S 0.05147 -0.05041 -0.00004 0.19558 -0.00053 55 1PX 0.06166 -0.02924 0.00000 0.06825 -0.00019 56 1PY -0.00002 0.00003 0.04277 -0.00005 -0.02855 57 1PZ 0.05871 -0.03999 -0.00002 0.11228 -0.00030 6 7 8 9 10 O O O O O Eigenvalues -- -0.88499 -0.88437 -0.82090 -0.81315 -0.74634 1 1 C 1S 0.06860 0.00003 -0.17884 0.27979 0.08537 2 1PX 0.21072 0.00009 0.03159 0.04081 -0.12411 3 1PY -0.04235 -0.00002 -0.31159 -0.17514 -0.11939 4 1PZ -0.00001 -0.05408 -0.00001 -0.00002 0.00002 5 2 C 1S 0.06868 0.00003 -0.17777 -0.28051 0.08538 6 1PX 0.21069 0.00009 0.03172 -0.04076 -0.12411 7 1PY 0.04237 0.00002 0.31225 -0.17393 0.11939 8 1PZ 0.00001 -0.05406 0.00001 -0.00001 0.00000 9 3 C 1S 0.21963 0.00011 0.26206 -0.01864 -0.09243 10 1PX -0.10807 -0.00004 0.02385 0.34070 -0.08254 11 1PY 0.01256 0.00001 0.17684 0.00938 0.02646 12 1PZ 0.00002 -0.01450 0.00001 -0.00002 0.00000 13 4 C 1S -0.23733 -0.00010 -0.05790 0.29886 0.06785 14 1PX -0.15867 -0.00008 -0.08093 0.02703 0.15426 15 1PY 0.13691 0.00007 0.16349 0.20482 -0.09122 16 1PZ 0.00003 -0.00413 0.00002 0.00002 -0.00002 17 5 C 1S -0.23731 -0.00012 -0.05681 -0.29904 0.06785 18 1PX -0.15870 -0.00007 -0.08087 -0.02727 0.15428 19 1PY -0.13690 -0.00006 -0.16423 0.20419 0.09119 20 1PZ 0.00001 -0.00413 -0.00001 0.00004 0.00000 21 6 C 1S 0.21961 0.00010 0.26203 0.01965 -0.09241 22 1PX -0.10803 -0.00006 0.02509 -0.34058 -0.08255 23 1PY -0.01254 -0.00001 -0.17690 0.00871 -0.02646 24 1PZ 0.00002 -0.01451 -0.00002 0.00004 0.00001 25 7 C 1S -0.12186 -0.00005 0.19053 -0.08558 0.13867 26 1PX -0.08463 -0.00006 -0.07172 0.25411 0.20530 27 1PY -0.00944 -0.00001 -0.19778 -0.00885 -0.33246 28 1PZ 0.00009 -0.18062 0.00001 -0.00005 -0.00002 29 8 C 1S -0.12182 -0.00005 0.19033 0.08630 0.13866 30 1PX -0.08447 -0.00007 -0.07075 -0.25442 0.20533 31 1PY 0.00949 0.00000 0.19783 -0.00818 0.33216 32 1PZ 0.00010 -0.18042 0.00001 0.00003 -0.00004 33 9 H 1S 0.10233 0.00005 0.21883 0.00144 -0.02497 34 10 H 1S -0.14384 -0.00006 -0.01801 0.20488 0.08506 35 11 H 1S -0.14383 -0.00007 -0.01726 -0.20492 0.08505 36 12 H 1S 0.10232 0.00005 0.21887 -0.00059 -0.02496 37 13 H 1S -0.03292 -0.08089 0.14858 -0.05745 0.15287 38 14 H 1S -0.03300 0.08087 0.14858 -0.05744 0.15287 39 15 H 1S -0.03291 -0.08080 0.14844 0.05799 0.15277 40 16 H 1S -0.03300 0.08078 0.14843 0.05799 0.15277 41 17 S 1S 0.19546 0.00008 -0.05335 0.00000 -0.25654 42 1PX -0.25334 -0.00018 0.07073 0.00014 -0.15093 43 1PY 0.00001 -0.00001 -0.00037 0.19015 -0.00004 44 1PZ 0.00023 -0.40754 -0.00001 0.00000 0.00003 45 1D 0 0.04071 0.00000 -0.02176 -0.00003 0.02898 46 1D+1 -0.00001 0.04824 0.00000 0.00000 0.00001 47 1D-1 0.00000 0.00002 0.00000 -0.00001 0.00000 48 1D+2 0.01128 0.00001 -0.04605 -0.00006 0.01236 49 1D-2 0.00001 0.00000 -0.00004 0.02626 0.00001 50 18 O 1S 0.39796 -0.57663 -0.22777 -0.00030 0.36989 51 1PX 0.06531 -0.13743 -0.02023 -0.00001 -0.03780 52 1PY -0.00001 0.00002 -0.00008 0.04240 -0.00002 53 1PZ -0.13740 0.12397 0.04881 0.00006 0.02932 54 19 O 1S 0.39744 0.57698 -0.22778 -0.00035 0.36989 55 1PX 0.06523 0.13753 -0.02025 -0.00002 -0.03781 56 1PY 0.00000 -0.00001 -0.00009 0.04240 -0.00002 57 1PZ 0.13727 0.12405 -0.04881 -0.00006 -0.02931 11 12 13 14 15 O O O O O Eigenvalues -- -0.68803 -0.68121 -0.64494 -0.62223 -0.61144 1 1 C 1S -0.01558 0.00003 -0.15354 0.00002 -0.09269 2 1PX 0.21967 -0.00001 0.24185 0.00004 -0.20377 3 1PY 0.00987 -0.00002 0.05159 -0.00006 0.15661 4 1PZ 0.00000 0.22799 -0.00004 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1.92186 53 1PZ 0.00000 0.00000 1.50406 54 19 O 1S 0.00000 0.00000 0.00000 1.94676 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72604 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.92186 57 1PZ 0.00000 1.50425 Gross orbital populations: 1 1 1 C 1S 1.07080 2 1PX 0.88128 3 1PY 0.94907 4 1PZ 1.04321 5 2 C 1S 1.07080 6 1PX 0.88143 7 1PY 0.94903 8 1PZ 1.04306 9 3 C 1S 1.10627 10 1PX 0.96408 11 1PY 1.08078 12 1PZ 0.99571 13 4 C 1S 1.10842 14 1PX 1.04249 15 1PY 0.99483 16 1PZ 0.97913 17 5 C 1S 1.10842 18 1PX 1.04247 19 1PY 0.99485 20 1PZ 0.97920 21 6 C 1S 1.10626 22 1PX 0.96408 23 1PY 1.08079 24 1PZ 0.99568 25 7 C 1S 1.10284 26 1PX 1.20361 27 1PY 1.36944 28 1PZ 1.32487 29 8 C 1S 1.10287 30 1PX 1.20351 31 1PY 1.36933 32 1PZ 1.32478 33 9 H 1S 0.82724 34 10 H 1S 0.83593 35 11 H 1S 0.83593 36 12 H 1S 0.82725 37 13 H 1S 0.68427 38 14 H 1S 0.68427 39 15 H 1S 0.68439 40 16 H 1S 0.68439 41 17 S 1S 1.11349 42 1PX 0.63923 43 1PY 0.61370 44 1PZ 0.65848 45 1D 0 0.07151 46 1D+1 0.06717 47 1D-1 0.03076 48 1D+2 0.03125 49 1D-2 0.07950 50 18 O 1S 1.94676 51 1PX 1.72623 52 1PY 1.92186 53 1PZ 1.50406 54 19 O 1S 1.94676 55 1PX 1.72604 56 1PY 1.92186 57 1PZ 1.50425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944359 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944320 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146846 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124874 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124944 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146810 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 5.000756 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.000495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835934 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827247 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.684268 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.684271 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.684394 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.684394 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.305088 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.098916 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 7.098916 Mulliken charges: 1 1 C 0.055641 2 C 0.055680 3 C -0.146846 4 C -0.124874 5 C -0.124944 6 C -0.146810 7 C -1.000756 8 C -1.000495 9 H 0.172765 10 H 0.164066 11 H 0.164067 12 H 0.172753 13 H 0.315732 14 H 0.315729 15 H 0.315606 16 H 0.315606 17 S 2.694912 18 O -1.098916 19 O -1.098916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055641 2 C 0.055680 3 C 0.025919 4 C 0.039192 5 C 0.039123 6 C 0.025943 7 C -0.369294 8 C -0.369282 17 S 2.694912 18 O -1.098916 19 O -1.098916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7425 Y= -0.0019 Z= -0.0019 Tot= 11.7425 N-N= 3.465966372913D+02 E-N=-6.196233987283D+02 KE=-3.444500027202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.338282 -1.216245 2 O -1.142905 -1.086077 3 O -1.084288 -1.038750 4 O -1.001738 -0.920711 5 O -0.989783 -0.943762 6 O -0.884992 -0.800426 7 O -0.884367 -0.777683 8 O -0.820899 -0.763285 9 O -0.813151 -0.735507 10 O -0.746338 -0.657876 11 O -0.688029 -0.623325 12 O -0.681212 -0.608951 13 O -0.644937 -0.576872 14 O -0.622230 -0.552903 15 O -0.611441 -0.520562 16 O -0.589673 -0.528547 17 O -0.572223 -0.491887 18 O -0.569450 -0.451595 19 O -0.527491 -0.474965 20 O -0.509172 -0.452548 21 O -0.499068 -0.398370 22 O -0.489007 -0.435606 23 O -0.456930 -0.367950 24 O -0.410635 -0.398484 25 O -0.396465 -0.385023 26 O -0.360907 -0.263296 27 O -0.360579 -0.261173 28 O -0.347596 -0.246426 29 O -0.342770 -0.243697 30 V -0.045526 -0.288340 31 V -0.039497 -0.284503 32 V 0.040029 -0.215617 33 V 0.042835 -0.242401 34 V 0.059289 -0.223281 35 V 0.065138 -0.177742 36 V 0.095781 -0.222365 37 V 0.108576 -0.243980 38 V 0.118882 -0.191057 39 V 0.121426 -0.153959 40 V 0.127163 -0.202071 41 V 0.128992 -0.278882 42 V 0.131539 -0.157529 43 V 0.136695 -0.198667 44 V 0.145102 -0.121867 45 V 0.153029 -0.242918 46 V 0.157780 -0.124812 47 V 0.163490 -0.265795 48 V 0.169433 -0.244653 49 V 0.177120 -0.221789 50 V 0.177698 -0.236938 51 V 0.178846 -0.231817 52 V 0.182430 -0.202819 53 V 0.327574 -0.118095 54 V 0.330258 -0.128770 55 V 0.337624 -0.093670 56 V 0.346184 -0.106193 57 V 0.346566 -0.096568 Total kinetic energy from orbitals=-3.444500027202D+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 0.016945321 0.065519844 0.000018014 2 6 -0.016935324 0.065591793 -0.000003182 3 6 0.008820649 -0.004191006 -0.000002730 4 6 0.000610836 0.007701348 -0.000001461 5 6 -0.000612952 0.007697617 0.000016616 6 6 -0.008854419 -0.004155721 -0.000005333 7 6 -0.227855340 0.152998496 0.000021778 8 6 0.227357842 0.152454239 0.000032746 9 1 -0.004018373 -0.000318835 0.000004288 10 1 -0.001732837 -0.003509612 -0.000000824 11 1 0.001735586 -0.003501979 -0.000005898 12 1 0.004002095 -0.000323835 -0.000004612 13 1 -0.045853802 -0.003813065 -0.034720775 14 1 -0.045856189 -0.003825026 0.034716335 15 1 0.045814707 -0.003833163 -0.034680392 16 1 0.045810205 -0.003840887 0.034685736 17 16 0.000591458 -0.556795353 -0.000093301 18 8 0.000012095 0.068058400 0.084298277 19 8 0.000018440 0.068086747 -0.084275281 ------------------------------------------------------------------- Cartesian Forces: Max 0.556795353 RMS 0.094272720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328148181 RMS 0.051366455 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 --- 0.01647 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02180 0.02188 0.02226 0.02240 0.04606 Eigenvalues --- 0.05791 0.06637 0.07981 0.08068 0.08555 Eigenvalues --- 0.10007 0.10073 0.10079 0.11492 0.11777 Eigenvalues --- 0.14728 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17484 0.22000 0.22588 0.23537 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.39757 0.39757 0.42018 Eigenvalues --- 0.43681 0.46219 0.47671 0.48700 1.06716 Eigenvalues --- 1.12443 RFO step: Lambda=-2.57491464D-01 EMin= 1.64656273D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03988816 RMS(Int)= 0.00032587 Iteration 2 RMS(Cart)= 0.00044409 RMS(Int)= 0.00017637 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05765 0.00000 0.01907 0.01848 2.75060 R2 2.60834 0.00384 0.00000 0.00150 0.00147 2.60981 R3 2.75459 0.08181 0.00000 0.06850 0.06833 2.82291 R4 2.60845 0.00379 0.00000 0.00147 0.00143 2.60988 R5 2.75428 0.08196 0.00000 0.06855 0.06838 2.82267 R6 2.65490 0.00193 0.00000 0.00333 0.00337 2.65826 R7 2.07664 -0.00402 0.00000 -0.00404 -0.00404 2.07260 R8 2.62665 -0.00435 0.00000 -0.00039 -0.00032 2.62633 R9 2.07919 -0.00391 0.00000 -0.00394 -0.00394 2.07525 R10 2.65491 0.00192 0.00000 0.00333 0.00336 2.65828 R11 2.07917 -0.00390 0.00000 -0.00393 -0.00393 2.07524 R12 2.07660 -0.00401 0.00000 -0.00403 -0.00403 2.07257 R13 2.02201 0.05407 0.00000 0.05138 0.05138 2.07339 R14 2.02201 0.05407 0.00000 0.05138 0.05138 2.07339 R15 2.65917 0.32815 0.00000 0.14800 0.14842 2.80760 R16 2.02201 0.05403 0.00000 0.05134 0.05134 2.07334 R17 2.02201 0.05403 0.00000 0.05134 0.05134 2.07334 R18 2.66013 0.32738 0.00000 0.14797 0.14840 2.80853 R19 3.15584 -0.10812 0.00000 -0.09877 -0.09877 3.05707 R20 3.15584 -0.10812 0.00000 -0.09877 -0.09877 3.05707 A1 2.10144 -0.01245 0.00000 -0.00391 -0.00376 2.09768 A2 1.86809 0.05984 0.00000 0.02533 0.02468 1.89278 A3 2.31365 -0.04740 0.00000 -0.02141 -0.02092 2.29273 A4 2.10154 -0.01250 0.00000 -0.00395 -0.00380 2.09774 A5 1.86811 0.05991 0.00000 0.02533 0.02469 1.89280 A6 2.31354 -0.04741 0.00000 -0.02138 -0.02089 2.29265 A7 2.06738 0.01078 0.00000 0.00398 0.00385 2.07123 A8 2.11658 -0.00566 0.00000 -0.00237 -0.00231 2.11427 A9 2.09922 -0.00512 0.00000 -0.00160 -0.00154 2.09768 A10 2.11427 0.00171 0.00000 -0.00003 -0.00005 2.11422 A11 2.07888 -0.00110 0.00000 -0.00034 -0.00033 2.07856 A12 2.09003 -0.00061 0.00000 0.00037 0.00038 2.09041 A13 2.11431 0.00170 0.00000 -0.00004 -0.00007 2.11425 A14 2.09008 -0.00061 0.00000 0.00037 0.00038 2.09045 A15 2.07880 -0.00109 0.00000 -0.00032 -0.00031 2.07849 A16 2.06743 0.01075 0.00000 0.00396 0.00383 2.07127 A17 2.11664 -0.00565 0.00000 -0.00237 -0.00231 2.11433 A18 2.09911 -0.00510 0.00000 -0.00159 -0.00152 2.09759 A19 1.91508 0.00213 0.00000 -0.00492 -0.00496 1.91013 A20 1.91508 0.00213 0.00000 -0.00492 -0.00496 1.91013 A21 1.88815 -0.02257 0.00000 -0.00928 -0.00903 1.87912 A22 1.91517 -0.01429 0.00000 -0.02082 -0.02104 1.89412 A23 1.91508 0.01633 0.00000 0.02013 0.02002 1.93510 A24 1.91508 0.01634 0.00000 0.02013 0.02002 1.93510 A25 1.91511 0.00212 0.00000 -0.00489 -0.00492 1.91019 A26 1.91511 0.00211 0.00000 -0.00489 -0.00492 1.91019 A27 1.88802 -0.02248 0.00000 -0.00931 -0.00905 1.87897 A28 1.91519 -0.01427 0.00000 -0.02081 -0.02103 1.89416 A29 1.91511 0.01629 0.00000 0.02010 0.01999 1.93510 A30 1.91511 0.01629 0.00000 0.02010 0.01999 1.93510 A31 1.91241 -0.07470 0.00000 -0.03207 -0.03130 1.88111 A32 1.90998 0.02015 0.00000 0.00650 0.00622 1.91621 A33 1.90998 0.02016 0.00000 0.00650 0.00622 1.91621 A34 1.90998 0.02014 0.00000 0.00647 0.00620 1.91618 A35 1.90998 0.02013 0.00000 0.00647 0.00620 1.91618 A36 1.91145 -0.00590 0.00000 0.00614 0.00616 1.91762 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 -2.08881 -0.00748 0.00000 -0.01595 -0.01593 -2.10475 D10 2.08888 0.00748 0.00000 0.01595 0.01593 2.10481 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 1.05283 -0.00749 0.00000 -0.01595 -0.01594 1.03690 D13 -1.05266 0.00748 0.00000 0.01595 0.01593 -1.03673 D14 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D17 3.14156 0.00001 0.00000 0.00001 0.00001 3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.08888 0.00748 0.00000 0.01592 0.01591 2.10479 D20 -2.08874 -0.00748 0.00000 -0.01592 -0.01590 -2.10465 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -1.05259 0.00748 0.00000 0.01592 0.01590 -1.03669 D23 1.05297 -0.00748 0.00000 -0.01592 -0.01591 1.03706 D24 -3.14140 -0.00001 0.00000 -0.00001 -0.00001 -3.14141 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -2.09428 0.00871 0.00000 0.00773 0.00767 -2.08660 D39 2.09430 -0.00871 0.00000 -0.00773 -0.00767 2.08663 D40 2.08886 -0.00145 0.00000 0.00019 0.00014 2.08900 D41 -0.00543 0.00726 0.00000 0.00791 0.00781 0.00238 D42 -2.10004 -0.01017 0.00000 -0.00754 -0.00753 -2.10756 D43 -2.08883 0.00145 0.00000 -0.00019 -0.00014 -2.08898 D44 2.10006 0.01016 0.00000 0.00754 0.00753 2.10759 D45 0.00546 -0.00726 0.00000 -0.00792 -0.00781 -0.00236 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.09424 -0.00870 0.00000 -0.00771 -0.00765 2.08658 D48 -2.09434 0.00870 0.00000 0.00771 0.00765 -2.08669 D49 -2.08887 0.00144 0.00000 -0.00020 -0.00015 -2.08902 D50 0.00542 -0.00726 0.00000 -0.00791 -0.00781 -0.00238 D51 2.10003 0.01014 0.00000 0.00751 0.00750 2.10753 D52 2.08876 -0.00144 0.00000 0.00020 0.00015 2.08891 D53 -2.10014 -0.01014 0.00000 -0.00751 -0.00750 -2.10764 D54 -0.00553 0.00726 0.00000 0.00791 0.00781 0.00228 Item Value Threshold Converged? Maximum Force 0.328148 0.000450 NO RMS Force 0.051366 0.000300 NO Maximum Displacement 0.156888 0.001800 NO RMS Displacement 0.039821 0.001200 NO Predicted change in Energy=-1.197966D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254255 -1.468779 0.000002 2 6 0 -1.798699 -1.468787 0.000000 3 6 0 -1.104153 -0.275050 0.000002 4 6 0 -1.831501 0.929005 0.000134 5 6 0 -3.221296 0.929011 0.000252 6 6 0 -3.948693 -0.275021 0.000252 7 6 0 -3.726977 -2.885832 -0.000231 8 6 0 -1.326002 -2.885710 -0.000145 9 1 0 -0.007531 -0.256921 -0.000141 10 1 0 -1.286201 1.882229 0.000155 11 1 0 -3.766623 1.882212 0.000484 12 1 0 -5.045300 -0.256747 0.000448 13 1 0 -4.342048 -3.065491 -0.890869 14 1 0 -4.342100 -3.065767 0.890316 15 1 0 -0.710898 -3.065465 -0.890711 16 1 0 -0.711019 -3.065686 0.890460 17 16 0 -2.526752 -3.761508 -0.000334 18 8 0 -2.526745 -4.690667 -1.324615 19 8 0 -2.526839 -4.691108 1.323638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455556 0.000000 3 C 2.459253 1.381087 0.000000 4 C 2.788117 2.398016 1.406692 0.000000 5 C 2.398017 2.788050 2.435581 1.389795 0.000000 6 C 1.381052 2.459178 2.844540 2.435607 1.406699 7 C 1.493822 2.392964 3.700728 4.259790 3.848213 8 C 2.392875 1.493691 2.620070 3.848062 4.259606 9 H 3.465518 2.162615 1.096772 2.175611 3.425598 10 H 3.886192 3.389980 2.164946 1.098175 2.157132 11 H 3.389936 3.886119 3.426737 2.157152 1.098168 12 H 2.162606 3.465467 3.941189 3.425567 2.175549 13 H 2.127542 3.132370 4.366255 4.801326 4.243375 14 H 2.127543 3.132395 4.366356 4.801431 4.243427 15 H 3.132321 2.127453 2.955408 4.243247 4.801224 16 H 3.132264 2.127452 2.955524 4.243314 4.801205 17 S 2.405383 2.405542 3.765525 4.741760 4.741663 18 O 3.558714 3.558816 4.824526 5.815414 5.815364 19 O 3.558729 3.558871 4.824689 5.815568 5.815442 6 7 8 9 10 6 C 0.000000 7 C 2.620208 0.000000 8 C 3.700568 2.400975 0.000000 9 H 3.941204 4.554718 2.940901 0.000000 10 H 3.426747 5.356472 4.768105 2.492179 0.000000 11 H 2.164903 4.768209 5.356278 4.325120 2.480423 12 H 1.096758 2.941099 4.554626 5.037769 4.325048 13 H 2.955596 1.097190 3.149960 5.241136 5.883202 14 H 2.955545 1.097190 3.149951 5.241281 5.883330 15 H 4.366201 3.149914 1.097165 3.029152 5.060068 16 H 4.366099 3.149870 1.097165 3.029394 5.060172 17 S 3.765304 1.485716 1.486211 4.316087 5.778472 18 O 4.824432 2.540075 2.540448 5.268660 6.818865 19 O 4.824401 2.540075 2.540448 5.268902 6.819058 11 12 13 14 15 11 H 0.000000 12 H 2.492019 0.000000 13 H 5.060177 3.029530 0.000000 14 H 5.060185 3.029348 1.781185 0.000000 15 H 5.883128 5.241192 3.631150 4.044464 0.000000 16 H 5.883066 5.241016 4.044441 3.631081 1.781170 17 S 5.778310 4.315836 2.138409 2.138411 2.138825 18 O 6.818792 5.268639 2.474805 3.292679 2.475248 19 O 6.818822 5.268495 3.292667 2.474808 3.292977 16 17 18 19 16 H 0.000000 17 S 2.138823 0.000000 18 O 3.293019 1.617732 0.000000 19 O 2.475246 1.617732 2.648253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674982 -0.727751 -0.000131 2 6 0 0.675110 0.727805 -0.000130 3 6 0 1.868912 1.422240 -0.000132 4 6 0 3.072898 0.694780 -0.000264 5 6 0 3.072776 -0.695015 -0.000381 6 6 0 1.868676 -1.422300 -0.000381 7 6 0 -0.742114 -1.200342 0.000101 8 6 0 -0.741769 1.200634 0.000015 9 1 0 1.887143 2.518860 0.000011 10 1 0 4.026173 1.239991 -0.000284 11 1 0 4.025926 -1.240431 -0.000614 12 1 0 1.886848 -2.518908 -0.000578 13 1 0 -0.921831 -1.815396 0.890739 14 1 0 -0.922107 -1.815448 -0.890446 15 1 0 -0.921467 1.815754 0.890581 16 1 0 -0.921689 1.815633 -0.890589 17 16 0 -1.617679 -0.000034 0.000204 18 8 0 -2.546838 0.000059 1.324485 19 8 0 -2.547279 -0.000036 -1.323768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5797742 0.6942388 0.6275734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0546137250 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493218182559E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0014 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 0.021380367 0.025310264 0.000011595 2 6 -0.021371399 0.025348763 -0.000007832 3 6 0.006027476 -0.006682357 -0.000002335 4 6 -0.000307277 0.005900051 -0.000001370 5 6 0.000305252 0.005895567 0.000015376 6 6 -0.006050347 -0.006661278 -0.000005783 7 6 -0.146971250 0.120302852 0.000018859 8 6 0.146591376 0.119907177 0.000023455 9 1 -0.003267555 -0.000227867 0.000003970 10 1 -0.001337126 -0.002921341 -0.000000763 11 1 0.001340057 -0.002915624 -0.000005434 12 1 0.003257506 -0.000233171 -0.000004313 13 1 -0.026862969 -0.000217698 -0.015539225 14 1 -0.026863933 -0.000223596 0.015537130 15 1 0.026838690 -0.000234717 -0.015519525 16 1 0.026836948 -0.000237856 0.015523210 17 16 0.000432214 -0.400474927 -0.000066968 18 8 0.000008445 0.059170958 0.070982781 19 8 0.000013524 0.059194799 -0.070962829 ------------------------------------------------------------------- Cartesian Forces: Max 0.400474927 RMS 0.066979893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214316528 RMS 0.033787724 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= -1.27D-01 DEPred=-1.20D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1344D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06398878 RMS(Int)= 0.01246686 Iteration 2 RMS(Cart)= 0.01804064 RMS(Int)= 0.00098961 Iteration 3 RMS(Cart)= 0.00013317 RMS(Int)= 0.00098517 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00098517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75060 0.02265 0.03695 0.00000 0.03376 2.78436 R2 2.60981 -0.00057 0.00294 0.00000 0.00274 2.61255 R3 2.82291 0.03242 0.13666 0.00000 0.13565 2.95857 R4 2.60988 -0.00060 0.00286 0.00000 0.00266 2.61254 R5 2.82267 0.03252 0.13677 0.00000 0.13577 2.95843 R6 2.65826 0.00110 0.00673 0.00000 0.00694 2.66520 R7 2.07260 -0.00327 -0.00808 0.00000 -0.00808 2.06451 R8 2.62633 -0.00445 -0.00063 0.00000 -0.00024 2.62609 R9 2.07525 -0.00320 -0.00787 0.00000 -0.00787 2.06738 R10 2.65828 0.00110 0.00673 0.00000 0.00693 2.66521 R11 2.07524 -0.00320 -0.00786 0.00000 -0.00786 2.06738 R12 2.07257 -0.00326 -0.00805 0.00000 -0.00805 2.06452 R13 2.07339 0.02771 0.10276 0.00000 0.10276 2.17615 R14 2.07339 0.02771 0.10276 0.00000 0.10276 2.17615 R15 2.80760 0.21432 0.29685 0.00000 0.29905 3.10665 R16 2.07334 0.02768 0.10267 0.00000 0.10267 2.17601 R17 2.07334 0.02768 0.10267 0.00000 0.10267 2.17601 R18 2.80853 0.21375 0.29679 0.00000 0.29900 3.10754 R19 3.05707 -0.09209 -0.19754 0.00000 -0.19754 2.85953 R20 3.05707 -0.09209 -0.19754 0.00000 -0.19754 2.85953 A1 2.09768 -0.00617 -0.00753 0.00000 -0.00672 2.09096 A2 1.89278 0.04040 0.04937 0.00000 0.04579 1.93857 A3 2.29273 -0.03423 -0.04184 0.00000 -0.03907 2.25366 A4 2.09774 -0.00621 -0.00760 0.00000 -0.00679 2.09095 A5 1.89280 0.04044 0.04938 0.00000 0.04581 1.93861 A6 2.29265 -0.03423 -0.04178 0.00000 -0.03902 2.25363 A7 2.07123 0.00676 0.00771 0.00000 0.00700 2.07823 A8 2.11427 -0.00356 -0.00462 0.00000 -0.00427 2.11001 A9 2.09768 -0.00320 -0.00308 0.00000 -0.00273 2.09495 A10 2.11422 -0.00055 -0.00010 0.00000 -0.00021 2.11401 A11 2.07856 -0.00002 -0.00066 0.00000 -0.00060 2.07795 A12 2.09041 0.00058 0.00076 0.00000 0.00081 2.09122 A13 2.11425 -0.00056 -0.00013 0.00000 -0.00024 2.11401 A14 2.09045 0.00058 0.00075 0.00000 0.00081 2.09126 A15 2.07849 -0.00001 -0.00062 0.00000 -0.00057 2.07792 A16 2.07127 0.00674 0.00766 0.00000 0.00695 2.07822 A17 2.11433 -0.00355 -0.00461 0.00000 -0.00426 2.11007 A18 2.09759 -0.00318 -0.00305 0.00000 -0.00269 2.09489 A19 1.91013 0.00140 -0.00991 0.00000 -0.01007 1.90005 A20 1.91013 0.00140 -0.00991 0.00000 -0.01007 1.90006 A21 1.87912 -0.01443 -0.01806 0.00000 -0.01673 1.86240 A22 1.89412 -0.01034 -0.04209 0.00000 -0.04337 1.85075 A23 1.93510 0.01099 0.04004 0.00000 0.03944 1.97455 A24 1.93510 0.01099 0.04004 0.00000 0.03945 1.97455 A25 1.91019 0.00139 -0.00984 0.00000 -0.01000 1.90019 A26 1.91019 0.00139 -0.00985 0.00000 -0.01000 1.90018 A27 1.87897 -0.01435 -0.01810 0.00000 -0.01677 1.86220 A28 1.89416 -0.01032 -0.04206 0.00000 -0.04334 1.85082 A29 1.93510 0.01096 0.03999 0.00000 0.03939 1.97449 A30 1.93510 0.01096 0.03998 0.00000 0.03939 1.97449 A31 1.88111 -0.05206 -0.06259 0.00000 -0.05810 1.82301 A32 1.91621 0.01339 0.01245 0.00000 0.01087 1.92708 A33 1.91621 0.01339 0.01245 0.00000 0.01087 1.92708 A34 1.91618 0.01338 0.01240 0.00000 0.01082 1.92701 A35 1.91618 0.01338 0.01240 0.00000 0.01082 1.92701 A36 1.91762 -0.00213 0.01233 0.00000 0.01254 1.93016 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D6 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14140 D7 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 -2.10475 -0.00546 -0.03187 0.00000 -0.03175 -2.13650 D10 2.10481 0.00546 0.03187 0.00000 0.03175 2.13656 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 1.03690 -0.00546 -0.03187 0.00000 -0.03176 1.00514 D13 -1.03673 0.00545 0.03186 0.00000 0.03175 -1.00498 D14 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14157 0.00001 0.00001 0.00000 0.00001 3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D19 2.10479 0.00545 0.03181 0.00000 0.03170 2.13649 D20 -2.10465 -0.00545 -0.03181 0.00000 -0.03170 -2.13634 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -1.03669 0.00545 0.03180 0.00000 0.03169 -1.00499 D23 1.03706 -0.00546 -0.03182 0.00000 -0.03171 1.00536 D24 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D29 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D30 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D31 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00011 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14150 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D36 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.08660 0.00718 0.01534 0.00000 0.01499 -2.07161 D39 2.08663 -0.00718 -0.01534 0.00000 -0.01499 2.07165 D40 2.08900 -0.00083 0.00029 0.00000 0.00004 2.08904 D41 0.00238 0.00635 0.01563 0.00000 0.01503 0.01741 D42 -2.10756 -0.00801 -0.01506 0.00000 -0.01495 -2.12251 D43 -2.08898 0.00083 -0.00029 0.00000 -0.00004 -2.08902 D44 2.10759 0.00801 0.01505 0.00000 0.01495 2.12254 D45 -0.00236 -0.00635 -0.01563 0.00000 -0.01503 -0.01739 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.08658 -0.00717 -0.01530 0.00000 -0.01495 2.07163 D48 -2.08669 0.00717 0.01531 0.00000 0.01496 -2.07173 D49 -2.08902 0.00082 -0.00031 0.00000 -0.00006 -2.08908 D50 -0.00238 -0.00636 -0.01561 0.00000 -0.01501 -0.01740 D51 2.10753 0.00799 0.01500 0.00000 0.01489 2.12242 D52 2.08891 -0.00082 0.00030 0.00000 0.00006 2.08897 D53 -2.10764 -0.00799 -0.01500 0.00000 -0.01489 -2.12253 D54 0.00228 0.00636 0.01561 0.00000 0.01501 0.01729 Item Value Threshold Converged? Maximum Force 0.214317 0.000450 NO RMS Force 0.033788 0.000300 NO Maximum Displacement 0.307930 0.001800 NO RMS Displacement 0.078720 0.001200 NO Predicted change in Energy=-9.488699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.263166 -1.446315 0.000005 2 6 0 -1.789744 -1.446340 0.000001 3 6 0 -1.102607 -0.246697 0.000006 4 6 0 -1.831588 0.960660 0.000142 5 6 0 -3.221257 0.960682 0.000261 6 6 0 -3.950278 -0.246655 0.000251 7 6 0 -3.826083 -2.907221 -0.000231 8 6 0 -1.226844 -2.907177 -0.000149 9 1 0 -0.010311 -0.225896 -0.000128 10 1 0 -1.287576 1.909821 0.000164 11 1 0 -3.765274 1.909839 0.000483 12 1 0 -5.042575 -0.225755 0.000435 13 1 0 -4.504998 -3.044508 -0.920200 14 1 0 -4.505049 -3.044791 0.919657 15 1 0 -0.547955 -3.044654 -0.920015 16 1 0 -0.548078 -3.044884 0.919773 17 16 0 -2.526743 -3.914370 -0.000357 18 8 0 -2.526713 -4.775705 -1.244489 19 8 0 -2.526793 -4.776117 1.243490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473422 0.000000 3 C 2.471254 1.382497 0.000000 4 C 2.800526 2.407363 1.410363 0.000000 5 C 2.407362 2.800533 2.438532 1.389668 0.000000 6 C 1.382501 2.471265 2.847670 2.438535 1.410366 7 C 1.565606 2.506162 3.807323 4.351840 3.914906 8 C 2.506137 1.565535 2.663379 3.914827 4.351783 9 H 3.474261 2.157745 1.092494 2.173698 3.423176 10 H 3.894433 3.393521 2.164436 1.094009 2.154062 11 H 3.393506 3.894439 3.426433 2.154085 1.094008 12 H 2.157791 3.474297 3.940024 3.423159 2.173669 13 H 2.223318 3.282303 4.500088 4.902603 4.305437 14 H 2.223321 3.282331 4.500188 4.902707 4.305488 15 H 3.282300 2.223303 2.997105 4.305454 4.902669 16 H 3.282240 2.223299 2.997219 4.305519 4.902647 17 S 2.575580 2.575721 3.934461 4.924343 4.924275 18 O 3.629871 3.629952 4.908030 5.910853 5.910831 19 O 3.629887 3.630003 4.908177 5.910992 5.910902 6 7 8 9 10 6 C 0.000000 7 C 2.663464 0.000000 8 C 3.807291 2.599238 0.000000 9 H 3.940021 4.663648 2.944354 0.000000 10 H 3.426422 5.444990 4.817381 2.488512 0.000000 11 H 2.164415 4.817444 5.444930 4.319850 2.477698 12 H 1.092498 2.944506 4.663671 5.032264 4.319804 13 H 2.997154 1.151571 3.407586 5.384544 5.978650 14 H 2.997107 1.151571 3.407581 5.384686 5.978777 15 H 4.500165 3.407493 1.151496 3.013412 5.093190 16 H 4.500063 3.407443 1.151496 3.013653 5.093294 17 S 3.934284 1.643968 1.644437 4.465117 5.954556 18 O 4.907974 2.593794 2.594116 5.346164 6.912371 19 O 4.907951 2.593794 2.594117 5.346380 6.912546 11 12 13 14 15 11 H 0.000000 12 H 2.488426 0.000000 13 H 5.093173 3.013624 0.000000 14 H 5.093183 3.013448 1.839857 0.000000 15 H 5.978750 5.384703 3.957043 4.363827 0.000000 16 H 5.978689 5.384531 4.363796 3.956970 1.839788 17 S 5.954441 4.464895 2.348672 2.348678 2.348995 18 O 6.912343 5.346161 2.648738 3.404908 2.649019 19 O 6.912374 5.346040 3.404896 2.648746 3.405072 16 17 18 19 16 H 0.000000 17 S 2.348991 0.000000 18 O 3.405109 1.513196 0.000000 19 O 2.649014 1.513196 2.487979 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730104 -0.736662 -0.000139 2 6 0 0.730189 0.736760 -0.000135 3 6 0 1.929883 1.423807 -0.000140 4 6 0 3.137185 0.694736 -0.000277 5 6 0 3.137104 -0.694932 -0.000395 6 6 0 1.929713 -1.423863 -0.000385 7 6 0 -0.730844 -1.299470 0.000097 8 6 0 -0.730606 1.299769 0.000015 9 1 0 1.950766 2.516102 -0.000006 10 1 0 4.086387 1.238678 -0.000299 11 1 0 4.086221 -1.239020 -0.000617 12 1 0 1.950531 -2.516162 -0.000569 13 1 0 -0.868182 -1.978375 0.920065 14 1 0 -0.868465 -1.978426 -0.919791 15 1 0 -0.868032 1.978668 0.919881 16 1 0 -0.868263 1.978545 -0.919907 17 16 0 -1.737896 -0.000055 0.000223 18 8 0 -2.599231 0.000039 1.244355 19 8 0 -2.599643 -0.000041 -1.243624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5478465 0.6643020 0.5922709 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 339.4223689933 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661347132019E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.025234207 -0.030691421 0.000002593 2 6 -0.025234601 -0.030696442 -0.000014092 3 6 0.000703216 -0.011142841 -0.000001587 4 6 -0.002357067 0.002375660 -0.000001218 5 6 0.002355117 0.002369640 0.000012939 6 6 -0.000704993 -0.011149502 -0.000006547 7 6 -0.050408403 0.078241920 0.000013915 8 6 0.050172570 0.078045161 0.000012707 9 1 -0.001706696 -0.000044435 0.000003359 10 1 -0.000523659 -0.001696374 -0.000000629 11 1 0.000527025 -0.001694496 -0.000004514 12 1 0.001709276 -0.000050512 -0.000003736 13 1 0.006236165 0.002674606 0.015143309 14 1 0.006237248 0.002678298 -0.015142489 15 1 -0.006236483 0.002671202 0.015133672 16 1 -0.006233921 0.002675500 -0.015133673 17 16 0.000224659 -0.149198178 -0.000024872 18 8 0.000002231 0.032311417 0.027649613 19 8 0.000004109 0.032320796 -0.027638750 ------------------------------------------------------------------- Cartesian Forces: Max 0.149198178 RMS 0.028925477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056505857 RMS 0.012481399 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01633 0.01673 0.02064 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04527 Eigenvalues --- 0.05775 0.06784 0.08168 0.08218 0.08699 Eigenvalues --- 0.09864 0.09924 0.09984 0.11706 0.11903 Eigenvalues --- 0.13708 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16580 0.22000 0.22573 0.23361 0.24058 Eigenvalues --- 0.24643 0.32347 0.33654 0.33671 0.33804 Eigenvalues --- 0.33823 0.35172 0.37115 0.37230 0.37230 Eigenvalues --- 0.37230 0.37292 0.39757 0.42035 0.43298 Eigenvalues --- 0.44266 0.46239 0.47664 0.48841 0.62643 Eigenvalues --- 1.12472 RFO step: Lambda=-3.80426440D-02 EMin= 1.63301872D-02 Quartic linear search produced a step of 0.30910. Iteration 1 RMS(Cart)= 0.04714015 RMS(Int)= 0.00123537 Iteration 2 RMS(Cart)= 0.00195676 RMS(Int)= 0.00036304 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00036304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 -0.02393 0.01044 -0.09726 -0.08766 2.69670 R2 2.61255 -0.00813 0.00085 -0.02074 -0.01993 2.59262 R3 2.95857 -0.03873 0.04193 -0.12607 -0.08445 2.87411 R4 2.61254 -0.00811 0.00082 -0.02071 -0.01992 2.59262 R5 2.95843 -0.03870 0.04196 -0.12600 -0.08434 2.87409 R6 2.66520 -0.00099 0.00214 -0.00042 0.00176 2.66696 R7 2.06451 -0.00171 -0.00250 -0.00477 -0.00727 2.05724 R8 2.62609 -0.00591 -0.00007 -0.00927 -0.00928 2.61681 R9 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06005 R10 2.66521 -0.00099 0.00214 -0.00042 0.00176 2.66696 R11 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06005 R12 2.06452 -0.00171 -0.00249 -0.00478 -0.00727 2.05725 R13 2.17615 -0.01609 0.03176 -0.05301 -0.02124 2.15491 R14 2.17615 -0.01609 0.03176 -0.05301 -0.02124 2.15491 R15 3.10665 0.05651 0.09244 0.05101 0.14404 3.25069 R16 2.17601 -0.01609 0.03174 -0.05298 -0.02124 2.15477 R17 2.17601 -0.01608 0.03174 -0.05298 -0.02124 2.15477 R18 3.10754 0.05622 0.09242 0.05086 0.14388 3.25142 R19 2.85953 -0.04113 -0.06106 -0.09359 -0.15465 2.70488 R20 2.85953 -0.04113 -0.06106 -0.09359 -0.15465 2.70488 A1 2.09096 0.00184 -0.00208 0.01216 0.01030 2.10126 A2 1.93857 0.01734 0.01415 0.03041 0.04376 1.98233 A3 2.25366 -0.01918 -0.01208 -0.04257 -0.05406 2.19960 A4 2.09095 0.00183 -0.00210 0.01215 0.01026 2.10121 A5 1.93861 0.01736 0.01416 0.03039 0.04374 1.98235 A6 2.25363 -0.01918 -0.01206 -0.04253 -0.05401 2.19962 A7 2.07823 0.00184 0.00216 -0.00053 0.00148 2.07971 A8 2.11001 -0.00093 -0.00132 0.00027 -0.00097 2.10903 A9 2.09495 -0.00091 -0.00084 0.00026 -0.00051 2.09444 A10 2.11401 -0.00367 -0.00006 -0.01163 -0.01175 2.10225 A11 2.07795 0.00143 -0.00019 0.00346 0.00330 2.08125 A12 2.09122 0.00224 0.00025 0.00817 0.00845 2.09968 A13 2.11401 -0.00367 -0.00007 -0.01162 -0.01176 2.10225 A14 2.09126 0.00223 0.00025 0.00815 0.00843 2.09969 A15 2.07792 0.00144 -0.00018 0.00348 0.00333 2.08125 A16 2.07822 0.00183 0.00215 -0.00053 0.00147 2.07969 A17 2.11007 -0.00094 -0.00132 0.00023 -0.00101 2.10907 A18 2.09489 -0.00090 -0.00083 0.00029 -0.00046 2.09443 A19 1.90005 0.00133 -0.00311 -0.00138 -0.00462 1.89543 A20 1.90006 0.00133 -0.00311 -0.00137 -0.00461 1.89544 A21 1.86240 -0.00552 -0.00517 -0.00398 -0.00857 1.85383 A22 1.85075 -0.00352 -0.01341 -0.02160 -0.03550 1.81525 A23 1.97455 0.00325 0.01219 0.01390 0.02585 2.00040 A24 1.97455 0.00325 0.01219 0.01390 0.02585 2.00041 A25 1.90019 0.00131 -0.00309 -0.00136 -0.00458 1.89561 A26 1.90018 0.00131 -0.00309 -0.00136 -0.00458 1.89560 A27 1.86220 -0.00548 -0.00518 -0.00397 -0.00856 1.85364 A28 1.85082 -0.00351 -0.01340 -0.02157 -0.03545 1.81537 A29 1.97449 0.00323 0.01218 0.01387 0.02580 2.00030 A30 1.97449 0.00323 0.01217 0.01386 0.02580 2.00028 A31 1.82301 -0.02369 -0.01796 -0.05284 -0.07038 1.75263 A32 1.92708 0.00452 0.00336 -0.00350 -0.00153 1.92555 A33 1.92708 0.00452 0.00336 -0.00350 -0.00154 1.92555 A34 1.92701 0.00452 0.00335 -0.00350 -0.00155 1.92545 A35 1.92701 0.00452 0.00335 -0.00350 -0.00155 1.92546 A36 1.93016 0.00436 0.00388 0.06025 0.06417 1.99432 D1 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D2 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D3 3.14144 0.00000 0.00000 0.00003 0.00003 3.14146 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00019 0.00000 0.00000 -0.00006 -0.00007 0.00012 D6 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14147 D7 -3.14145 0.00000 0.00000 -0.00003 -0.00004 -3.14149 D8 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00010 D9 -2.13650 -0.00138 -0.00981 -0.01355 -0.02330 -2.15980 D10 2.13656 0.00138 0.00981 0.01355 0.02331 2.15987 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 1.00514 -0.00138 -0.00982 -0.01357 -0.02333 0.98181 D13 -1.00498 0.00138 0.00981 0.01353 0.02328 -0.98170 D14 -3.14152 0.00000 0.00000 -0.00002 -0.00003 -3.14155 D15 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 D16 -3.14145 0.00000 0.00000 -0.00004 -0.00005 -3.14150 D17 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.13649 0.00138 0.00980 0.01353 0.02327 2.15976 D20 -2.13634 -0.00138 -0.00980 -0.01352 -0.02326 -2.15960 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -1.00499 0.00138 0.00980 0.01349 0.02323 -0.98177 D23 1.00536 -0.00138 -0.00980 -0.01355 -0.02329 0.98206 D24 -3.14142 0.00000 0.00000 -0.00003 -0.00004 -3.14145 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D27 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D28 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 3.14147 0.00000 0.00000 0.00005 0.00006 3.14153 D31 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D32 -0.00011 0.00000 0.00000 0.00004 0.00005 -0.00007 D33 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D34 3.14150 0.00000 0.00000 0.00004 0.00005 3.14155 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D36 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.07161 0.00583 0.00463 0.03574 0.04006 -2.03156 D39 2.07165 -0.00583 -0.00463 -0.03574 -0.04006 2.03159 D40 2.08904 -0.00011 0.00001 0.00385 0.00379 2.09283 D41 0.01741 0.00572 0.00465 0.03958 0.04385 0.06126 D42 -2.12251 -0.00594 -0.00462 -0.03189 -0.03627 -2.15878 D43 -2.08902 0.00011 -0.00001 -0.00385 -0.00380 -2.09282 D44 2.12254 0.00594 0.00462 0.03188 0.03626 2.15880 D45 -0.01739 -0.00572 -0.00465 -0.03959 -0.04385 -0.06124 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.07163 -0.00583 -0.00462 -0.03573 -0.04004 2.03159 D48 -2.07173 0.00583 0.00462 0.03573 0.04004 -2.03169 D49 -2.08908 0.00010 -0.00002 -0.00385 -0.00381 -2.09289 D50 -0.01740 -0.00572 -0.00464 -0.03958 -0.04384 -0.06124 D51 2.12242 0.00593 0.00460 0.03188 0.03623 2.15866 D52 2.08897 -0.00010 0.00002 0.00385 0.00380 2.09277 D53 -2.12253 -0.00593 -0.00460 -0.03188 -0.03624 -2.15877 D54 0.01729 0.00572 0.00464 0.03958 0.04384 0.06113 Item Value Threshold Converged? Maximum Force 0.056506 0.000450 NO RMS Force 0.012481 0.000300 NO Maximum Displacement 0.157115 0.001800 NO RMS Displacement 0.047110 0.001200 NO Predicted change in Energy=-2.438986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.239961 -1.474426 0.000002 2 6 0 -1.812927 -1.474455 -0.000021 3 6 0 -1.118844 -0.291024 0.000004 4 6 0 -1.834062 0.925615 0.000161 5 6 0 -3.218818 0.925629 0.000276 6 6 0 -3.934055 -0.291002 0.000224 7 6 0 -3.848377 -2.868345 -0.000210 8 6 0 -1.204542 -2.868374 -0.000164 9 1 0 -0.030230 -0.282531 -0.000101 10 1 0 -1.284008 1.866801 0.000190 11 1 0 -3.768867 1.866819 0.000459 12 1 0 -5.022672 -0.282482 0.000361 13 1 0 -4.544161 -2.961378 -0.898865 14 1 0 -4.544191 -2.961649 0.898393 15 1 0 -0.508825 -2.961670 -0.898748 16 1 0 -0.508929 -2.961890 0.898479 17 16 0 -2.526722 -3.969385 -0.000364 18 8 0 -2.526698 -4.745974 -1.202738 19 8 0 -2.526744 -4.746361 1.201760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427034 0.000000 3 C 2.428905 1.371956 0.000000 4 C 2.781501 2.400163 1.411293 0.000000 5 C 2.400148 2.781535 2.426960 1.384756 0.000000 6 C 1.371955 2.428939 2.815211 2.426959 1.411295 7 C 1.520914 2.466979 3.754056 4.295532 3.845853 8 C 2.466986 1.520902 2.578775 3.845861 4.295552 9 H 3.423884 2.144456 1.088647 2.171043 3.409801 10 H 3.871634 3.382861 2.164137 1.090134 2.151580 11 H 3.382848 3.871668 3.417441 2.151588 1.090134 12 H 2.144479 3.423925 3.903837 3.409799 2.171041 13 H 2.172539 3.237051 4.435263 4.823028 4.204023 14 H 2.172546 3.237081 4.435352 4.823115 4.204064 15 H 3.237089 2.172602 2.883094 4.204197 4.823215 16 H 3.237027 2.172596 2.883189 4.204242 4.823181 17 S 2.594904 2.595030 3.938587 4.943764 4.943699 18 O 3.557858 3.557925 4.824441 5.838975 5.838951 19 O 3.557873 3.557974 4.824565 5.839089 5.839007 6 7 8 9 10 6 C 0.000000 7 C 2.578767 0.000000 8 C 3.754076 2.643835 0.000000 9 H 3.903834 4.611364 2.839999 0.000000 10 H 3.417435 5.384942 4.735842 2.488290 0.000000 11 H 2.164134 4.735831 5.384962 4.312436 2.484859 12 H 1.088650 2.840010 4.611393 4.992441 4.312427 13 H 2.882967 1.140330 3.459678 5.325370 5.894761 14 H 2.882938 1.140329 3.459676 5.325487 5.894870 15 H 4.435405 3.459579 1.140254 2.866078 4.972236 16 H 4.435312 3.459524 1.140255 2.866281 4.972316 17 S 3.938412 1.720192 1.720577 4.452569 5.967027 18 O 4.824370 2.591988 2.592231 5.253666 6.835211 19 O 4.824359 2.591986 2.592233 5.253840 6.835355 11 12 13 14 15 11 H 0.000000 12 H 2.488277 0.000000 13 H 4.972056 2.866018 0.000000 14 H 4.972074 2.865893 1.797258 0.000000 15 H 5.894976 5.325528 4.035336 4.417453 0.000000 16 H 5.894918 5.325384 4.417414 4.035262 1.797227 17 S 5.966925 4.452304 2.427641 2.427648 2.427857 18 O 6.835181 5.253579 2.710587 3.415969 2.710712 19 O 6.835213 5.253497 3.415957 2.710594 3.416028 16 17 18 19 16 H 0.000000 17 S 2.427850 0.000000 18 O 3.416059 1.431361 0.000000 19 O 2.710700 1.431361 2.404498 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714450 -0.713455 -0.000137 2 6 0 0.714512 0.713579 -0.000113 3 6 0 1.897988 1.407586 -0.000139 4 6 0 3.114581 0.692291 -0.000295 5 6 0 3.114507 -0.692466 -0.000411 6 6 0 1.897830 -1.407625 -0.000359 7 6 0 -0.679508 -1.321783 0.000075 8 6 0 -0.679368 1.322052 0.000029 9 1 0 1.906550 2.496199 -0.000033 10 1 0 4.055802 1.242285 -0.000325 11 1 0 4.055661 -1.242574 -0.000594 12 1 0 1.906281 -2.496242 -0.000495 13 1 0 -0.772584 -2.017561 0.898730 14 1 0 -0.772856 -2.017591 -0.898528 15 1 0 -0.772620 2.017775 0.898613 16 1 0 -0.772840 2.017671 -0.898614 17 16 0 -1.780463 -0.000058 0.000230 18 8 0 -2.557052 0.000016 1.202604 19 8 0 -2.557439 -0.000030 -1.201894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5944642 0.6782950 0.6010143 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 341.7017080023 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.934755325263E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9973 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 0.003109235 -0.027003831 0.000000618 2 6 -0.003100520 -0.027011140 -0.000009636 3 6 0.007802779 0.009475238 0.000001530 4 6 0.004256056 0.001077906 -0.000001662 5 6 -0.004258194 0.001075582 0.000006592 6 6 -0.007799822 0.009477341 -0.000000786 7 6 -0.029717105 0.038237140 0.000007043 8 6 0.029548595 0.038119952 0.000006210 9 1 0.000492305 0.000732460 0.000001618 10 1 0.000155885 -0.000284412 -0.000000100 11 1 -0.000154689 -0.000284425 -0.000001889 12 1 -0.000489226 0.000730936 -0.000002086 13 1 0.008150874 -0.002063807 0.011416589 14 1 0.008151708 -0.002061021 -0.011417041 15 1 -0.008143127 -0.002057775 0.011404603 16 1 -0.008141196 -0.002054346 -0.011406025 17 16 0.000137339 -0.024057398 -0.000003720 18 8 -0.000000133 -0.006020316 -0.024486372 19 8 -0.000000766 -0.006028083 0.024484513 ------------------------------------------------------------------- Cartesian Forces: Max 0.038237140 RMS 0.012666363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023835426 RMS 0.006135695 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= -2.73D-02 DEPred=-2.44D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 8.4853D-01 1.2101D+00 Trust test= 1.12D+00 RLast= 4.03D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01682 0.02020 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04462 Eigenvalues --- 0.05744 0.06857 0.08022 0.08229 0.08887 Eigenvalues --- 0.09762 0.09912 0.10075 0.11257 0.12172 Eigenvalues --- 0.12844 0.15804 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22571 0.22912 0.24083 Eigenvalues --- 0.24657 0.30363 0.33654 0.33686 0.33804 Eigenvalues --- 0.33816 0.35215 0.36653 0.37230 0.37230 Eigenvalues --- 0.37230 0.37280 0.39757 0.41935 0.43680 Eigenvalues --- 0.44793 0.46217 0.47668 0.50596 0.63081 Eigenvalues --- 1.11975 RFO step: Lambda=-1.03450635D-02 EMin= 1.62554112D-02 Quartic linear search produced a step of 0.10403. Iteration 1 RMS(Cart)= 0.01458568 RMS(Int)= 0.00033219 Iteration 2 RMS(Cart)= 0.00029202 RMS(Int)= 0.00014387 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69670 0.00361 -0.00912 -0.00183 -0.01106 2.68564 R2 2.59262 0.01336 -0.00207 0.02823 0.02616 2.61878 R3 2.87411 -0.01505 -0.00879 -0.04230 -0.05113 2.82298 R4 2.59262 0.01337 -0.00207 0.02824 0.02617 2.61879 R5 2.87409 -0.01505 -0.00877 -0.04231 -0.05114 2.82295 R6 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R7 2.05724 0.00050 -0.00076 0.00065 -0.00011 2.05714 R8 2.61681 0.00505 -0.00097 0.01117 0.01020 2.62701 R9 2.06005 -0.00017 -0.00076 -0.00144 -0.00220 2.05786 R10 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R11 2.06005 -0.00017 -0.00076 -0.00144 -0.00220 2.05786 R12 2.05725 0.00049 -0.00076 0.00064 -0.00012 2.05713 R13 2.15491 -0.01380 -0.00221 -0.03375 -0.03596 2.11895 R14 2.15491 -0.01380 -0.00221 -0.03375 -0.03596 2.11895 R15 3.25069 0.02262 0.01498 0.04851 0.06358 3.31427 R16 2.15477 -0.01379 -0.00221 -0.03371 -0.03592 2.11885 R17 2.15477 -0.01379 -0.00221 -0.03371 -0.03592 2.11885 R18 3.25142 0.02245 0.01497 0.04839 0.06345 3.31487 R19 2.70488 0.02384 -0.01609 0.04259 0.02651 2.73139 R20 2.70488 0.02384 -0.01609 0.04259 0.02651 2.73139 A1 2.10126 -0.00144 0.00107 -0.00104 0.00005 2.10132 A2 1.98233 0.00549 0.00455 0.01270 0.01721 1.99954 A3 2.19960 -0.00405 -0.00562 -0.01167 -0.01727 2.18233 A4 2.10121 -0.00144 0.00107 -0.00102 0.00006 2.10127 A5 1.98235 0.00550 0.00455 0.01269 0.01720 1.99955 A6 2.19962 -0.00406 -0.00562 -0.01167 -0.01726 2.18236 A7 2.07971 0.00044 0.00015 -0.00068 -0.00054 2.07917 A8 2.10903 0.00053 -0.00010 0.00509 0.00499 2.11403 A9 2.09444 -0.00097 -0.00005 -0.00441 -0.00446 2.08999 A10 2.10225 0.00100 -0.00122 0.00171 0.00047 2.10273 A11 2.08125 -0.00079 0.00034 -0.00283 -0.00248 2.07877 A12 2.09968 -0.00022 0.00088 0.00113 0.00201 2.10169 A13 2.10225 0.00100 -0.00122 0.00171 0.00047 2.10272 A14 2.09969 -0.00022 0.00088 0.00112 0.00200 2.10169 A15 2.08125 -0.00079 0.00035 -0.00282 -0.00247 2.07877 A16 2.07969 0.00044 0.00015 -0.00068 -0.00053 2.07916 A17 2.10907 0.00053 -0.00010 0.00508 0.00497 2.11404 A18 2.09443 -0.00097 -0.00005 -0.00440 -0.00444 2.08999 A19 1.89543 0.00270 -0.00048 0.01858 0.01803 1.91346 A20 1.89544 0.00270 -0.00048 0.01858 0.01803 1.91348 A21 1.85383 -0.00212 -0.00089 -0.00232 -0.00300 1.85083 A22 1.81525 -0.00038 -0.00369 -0.00644 -0.01045 1.80480 A23 2.00040 -0.00118 0.00269 -0.01239 -0.00981 1.99059 A24 2.00041 -0.00118 0.00269 -0.01239 -0.00980 1.99060 A25 1.89561 0.00268 -0.00048 0.01855 0.01800 1.91361 A26 1.89560 0.00268 -0.00048 0.01855 0.01800 1.91360 A27 1.85364 -0.00208 -0.00089 -0.00228 -0.00295 1.85069 A28 1.81537 -0.00038 -0.00369 -0.00645 -0.01045 1.80492 A29 2.00030 -0.00118 0.00268 -0.01238 -0.00980 1.99049 A30 2.00028 -0.00118 0.00268 -0.01238 -0.00980 1.99048 A31 1.75263 -0.00679 -0.00732 -0.02079 -0.02846 1.72417 A32 1.92555 0.00008 -0.00016 -0.01016 -0.01089 1.91466 A33 1.92555 0.00008 -0.00016 -0.01016 -0.01089 1.91466 A34 1.92545 0.00008 -0.00016 -0.01014 -0.01088 1.91458 A35 1.92546 0.00008 -0.00016 -0.01015 -0.01088 1.91458 A36 1.99432 0.00500 0.00668 0.05155 0.05845 2.05277 D1 -0.00015 0.00000 0.00001 0.00007 0.00007 -0.00007 D2 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D3 3.14146 0.00000 0.00000 0.00004 0.00005 3.14151 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00012 0.00000 -0.00001 -0.00007 -0.00007 0.00005 D6 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14154 D7 -3.14149 0.00000 0.00000 -0.00004 -0.00004 -3.14153 D8 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D9 -2.15980 0.00114 -0.00242 0.00559 0.00322 -2.15658 D10 2.15987 -0.00114 0.00242 -0.00560 -0.00323 2.15664 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D12 0.98181 0.00113 -0.00243 0.00557 0.00320 0.98501 D13 -0.98170 -0.00114 0.00242 -0.00562 -0.00325 -0.98496 D14 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D15 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D16 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D17 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.15976 -0.00113 0.00242 -0.00558 -0.00321 2.15654 D20 -2.15960 0.00113 -0.00242 0.00558 0.00322 -2.15638 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -0.98177 -0.00113 0.00242 -0.00563 -0.00326 -0.98503 D23 0.98206 0.00113 -0.00242 0.00554 0.00317 0.98523 D24 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D29 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D30 3.14153 0.00000 0.00001 0.00004 0.00005 3.14157 D31 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D32 -0.00007 0.00000 0.00001 0.00004 0.00004 -0.00002 D33 -0.00005 0.00000 0.00001 0.00004 0.00004 -0.00001 D34 3.14155 0.00000 0.00000 0.00003 0.00004 3.14158 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.03156 0.00331 0.00417 0.02597 0.02996 -2.00160 D39 2.03159 -0.00331 -0.00417 -0.02597 -0.02996 2.00163 D40 2.09283 0.00120 0.00039 0.01424 0.01459 2.10742 D41 0.06126 0.00450 0.00456 0.04020 0.04455 0.10581 D42 -2.15878 -0.00211 -0.00377 -0.01173 -0.01537 -2.17415 D43 -2.09282 -0.00120 -0.00039 -0.01424 -0.01459 -2.10741 D44 2.15880 0.00211 0.00377 0.01172 0.01536 2.17416 D45 -0.06124 -0.00451 -0.00456 -0.04021 -0.04455 -0.10579 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.03159 -0.00331 -0.00417 -0.02597 -0.02996 2.00163 D48 -2.03169 0.00331 0.00417 0.02597 0.02996 -2.00173 D49 -2.09289 -0.00120 -0.00040 -0.01424 -0.01459 -2.10748 D50 -0.06124 -0.00451 -0.00456 -0.04021 -0.04455 -0.10580 D51 2.15866 0.00211 0.00377 0.01174 0.01537 2.17403 D52 2.09277 0.00120 0.00040 0.01423 0.01459 2.10736 D53 -2.15877 -0.00211 -0.00377 -0.01174 -0.01538 -2.17415 D54 0.06113 0.00451 0.00456 0.04021 0.04455 0.10568 Item Value Threshold Converged? Maximum Force 0.023835 0.000450 NO RMS Force 0.006136 0.000300 NO Maximum Displacement 0.064614 0.001800 NO RMS Displacement 0.014584 0.001200 NO Predicted change in Energy=-5.676054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237041 -1.491880 0.000000 2 6 0 -1.815861 -1.491910 -0.000046 3 6 0 -1.114693 -0.296579 0.000017 4 6 0 -1.831360 0.921209 0.000186 5 6 0 -3.221514 0.921224 0.000285 6 6 0 -3.938204 -0.296552 0.000195 7 6 0 -3.858113 -2.850511 -0.000186 8 6 0 -1.194846 -2.850550 -0.000188 9 1 0 -0.026192 -0.282722 -0.000056 10 1 0 -1.280002 1.860284 0.000234 11 1 0 -3.772851 1.860310 0.000433 12 1 0 -5.026704 -0.282676 0.000284 13 1 0 -4.545795 -2.950286 -0.880217 14 1 0 -4.545794 -2.950543 0.879815 15 1 0 -0.507246 -2.950566 -0.880184 16 1 0 -0.507322 -2.950771 0.879846 17 16 0 -2.526702 -3.992130 -0.000364 18 8 0 -2.526696 -4.740526 -1.236910 19 8 0 -2.526697 -4.740907 1.235952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421180 0.000000 3 C 2.435796 1.385804 0.000000 4 C 2.792657 2.413168 1.413017 0.000000 5 C 2.413154 2.792683 2.433462 1.390154 0.000000 6 C 1.385799 2.435821 2.823510 2.433461 1.413019 7 C 1.493857 2.452874 3.748189 4.281775 3.825081 8 C 2.452865 1.493842 2.555229 3.825090 4.281783 9 H 3.430978 2.159873 1.088589 2.169811 3.414610 10 H 3.881624 3.394753 2.163188 1.088971 2.156687 11 H 3.394742 3.881649 3.423153 2.156687 1.088970 12 H 2.159877 3.431000 3.912035 3.414610 2.169813 13 H 2.148155 3.217780 4.425995 4.809547 4.185403 14 H 2.148164 3.217810 4.426062 4.809611 4.185436 15 H 3.217805 2.148207 2.861362 4.185567 4.809702 16 H 3.217741 2.148199 2.861422 4.185583 4.809658 17 S 2.599198 2.599307 3.956118 4.962298 4.962239 18 O 3.547991 3.548045 4.824148 5.836877 5.836852 19 O 3.548005 3.548092 4.824245 5.836965 5.836897 6 7 8 9 10 6 C 0.000000 7 C 2.555215 0.000000 8 C 3.748189 2.663267 0.000000 9 H 3.912036 4.612717 2.821258 0.000000 10 H 3.423153 5.370125 4.711603 2.482843 0.000000 11 H 2.163191 4.711593 5.370132 4.316253 2.492849 12 H 1.088588 2.821237 4.612712 5.000512 4.316254 13 H 2.861223 1.121302 3.466016 5.321409 5.880662 14 H 2.861218 1.121301 3.466015 5.321489 5.880741 15 H 4.426096 3.465936 1.121245 2.850164 4.951420 16 H 4.426016 3.465878 1.121246 2.850298 4.951464 17 S 3.955962 1.753838 1.754151 4.473507 5.983729 18 O 4.824074 2.621891 2.622082 5.258740 6.830480 19 O 4.824079 2.621889 2.622083 5.258865 6.830590 11 12 13 14 15 11 H 0.000000 12 H 2.482849 0.000000 13 H 4.951245 2.850034 0.000000 14 H 4.951269 2.849976 1.760033 0.000000 15 H 5.880833 5.321499 4.038549 4.405391 0.000000 16 H 5.880778 5.321388 4.405348 4.038472 1.760030 17 S 5.983640 4.473260 2.436456 2.436463 2.436625 18 O 6.830444 5.258622 2.721939 3.429479 2.722019 19 O 6.830482 5.258586 3.429468 2.721946 3.429510 16 17 18 19 16 H 0.000000 17 S 2.436616 0.000000 18 O 3.429541 1.445387 0.000000 19 O 2.721998 1.445387 2.472862 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701098 -0.710536 -0.000134 2 6 0 0.701153 0.710644 -0.000088 3 6 0 1.896526 1.411740 -0.000150 4 6 0 3.114271 0.695001 -0.000320 5 6 0 3.114203 -0.695153 -0.000419 6 6 0 1.896385 -1.411770 -0.000329 7 6 0 -0.657570 -1.331527 0.000053 8 6 0 -0.657450 1.331740 0.000054 9 1 0 1.910448 2.500241 -0.000078 10 1 0 4.053378 1.246303 -0.000367 11 1 0 4.053257 -1.246546 -0.000567 12 1 0 1.910196 -2.500271 -0.000417 13 1 0 -0.757385 -2.019204 0.880084 14 1 0 -0.757643 -2.019203 -0.879949 15 1 0 -0.757425 2.019345 0.880051 16 1 0 -0.757630 2.019270 -0.879980 17 16 0 -1.799109 -0.000049 0.000230 18 8 0 -2.547505 0.000002 1.236777 19 8 0 -2.547886 0.000000 -1.236086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5485484 0.6767850 0.6009391 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 341.2353591170 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100282384367 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.000325047 -0.002829447 0.000000790 2 6 -0.000317377 -0.002830459 -0.000002909 3 6 -0.001437418 0.007138556 0.000002510 4 6 0.003283077 -0.004560850 -0.000001540 5 6 -0.003283983 -0.004560951 0.000000440 6 6 0.001439187 0.007143388 0.000000458 7 6 -0.015664107 0.012212160 0.000002348 8 6 0.015542726 0.012128917 0.000001881 9 1 -0.000408611 -0.000264259 0.000000370 10 1 -0.000133882 0.000090428 0.000000309 11 1 0.000133771 0.000090138 -0.000000119 12 1 0.000408955 -0.000263889 -0.000001048 13 1 0.003267902 -0.002632449 0.003577631 14 1 0.003268486 -0.002631567 -0.003578244 15 1 -0.003260920 -0.002628037 0.003569217 16 1 -0.003259874 -0.002626821 -0.003570295 17 16 0.000100213 -0.012158528 -0.000001761 18 8 -0.000001747 -0.000407555 -0.004096863 19 8 -0.000001444 -0.000408775 0.004096826 ------------------------------------------------------------------- Cartesian Forces: Max 0.015664107 RMS 0.004724598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008905501 RMS 0.001970840 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.81D-03 DEPred=-5.68D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.4270D+00 6.2081D-01 Trust test= 1.20D+00 RLast= 2.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01686 0.02012 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04434 Eigenvalues --- 0.05700 0.06848 0.07990 0.08178 0.08564 Eigenvalues --- 0.09033 0.09706 0.09922 0.11980 0.12365 Eigenvalues --- 0.12455 0.15455 0.16000 0.16000 0.16001 Eigenvalues --- 0.16030 0.22000 0.22000 0.22634 0.24091 Eigenvalues --- 0.24661 0.28830 0.33654 0.33672 0.33804 Eigenvalues --- 0.33848 0.35251 0.36222 0.37230 0.37230 Eigenvalues --- 0.37230 0.38024 0.39757 0.41947 0.43100 Eigenvalues --- 0.45340 0.47494 0.47670 0.51300 0.59420 Eigenvalues --- 1.11811 RFO step: Lambda=-1.33646222D-03 EMin= 1.62213860D-02 Quartic linear search produced a step of 0.35123. Iteration 1 RMS(Cart)= 0.00912741 RMS(Int)= 0.00026227 Iteration 2 RMS(Cart)= 0.00019939 RMS(Int)= 0.00019368 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00320 -0.00389 0.00430 0.00039 2.68603 R2 2.61878 0.00235 0.00919 -0.00037 0.00882 2.62760 R3 2.82298 0.00086 -0.01796 0.00869 -0.00928 2.81371 R4 2.61879 0.00234 0.00919 -0.00038 0.00881 2.62760 R5 2.82295 0.00086 -0.01796 0.00866 -0.00931 2.81364 R6 2.67022 -0.00506 0.00114 -0.01588 -0.01473 2.65548 R7 2.05714 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R8 2.62701 0.00077 0.00358 -0.00126 0.00233 2.62934 R9 2.05786 0.00001 -0.00077 -0.00030 -0.00108 2.05678 R10 2.67022 -0.00506 0.00114 -0.01588 -0.01474 2.65548 R11 2.05786 0.00001 -0.00077 -0.00030 -0.00108 2.05678 R12 2.05713 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R13 2.11895 -0.00458 -0.01263 -0.00849 -0.02112 2.09784 R14 2.11895 -0.00458 -0.01263 -0.00849 -0.02112 2.09783 R15 3.31427 0.00891 0.02233 0.01842 0.04077 3.35504 R16 2.11885 -0.00457 -0.01262 -0.00846 -0.02107 2.09777 R17 2.11885 -0.00457 -0.01262 -0.00846 -0.02107 2.09778 R18 3.31487 0.00879 0.02228 0.01832 0.04062 3.35548 R19 2.73139 0.00372 0.00931 -0.01052 -0.00121 2.73017 R20 2.73139 0.00372 0.00931 -0.01052 -0.00121 2.73018 A1 2.10132 -0.00135 0.00002 -0.00355 -0.00352 2.09779 A2 1.99954 0.00176 0.00605 0.00522 0.01122 2.01076 A3 2.18233 -0.00041 -0.00607 -0.00166 -0.00769 2.17463 A4 2.10127 -0.00135 0.00002 -0.00354 -0.00351 2.09777 A5 1.99955 0.00177 0.00604 0.00522 0.01121 2.01076 A6 2.18236 -0.00042 -0.00606 -0.00168 -0.00771 2.17465 A7 2.07917 0.00052 -0.00019 0.00240 0.00221 2.08138 A8 2.11403 -0.00053 0.00175 -0.00448 -0.00272 2.11131 A9 2.08999 0.00001 -0.00157 0.00208 0.00051 2.09050 A10 2.10273 0.00083 0.00017 0.00114 0.00131 2.10403 A11 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A12 2.10169 -0.00058 0.00071 -0.00222 -0.00151 2.10017 A13 2.10272 0.00083 0.00017 0.00114 0.00131 2.10403 A14 2.10169 -0.00058 0.00070 -0.00222 -0.00152 2.10017 A15 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A16 2.07916 0.00052 -0.00019 0.00241 0.00221 2.08137 A17 2.11404 -0.00052 0.00175 -0.00448 -0.00273 2.11132 A18 2.08999 0.00001 -0.00156 0.00207 0.00051 2.09050 A19 1.91346 0.00240 0.00633 0.02222 0.02835 1.94181 A20 1.91348 0.00240 0.00633 0.02222 0.02835 1.94183 A21 1.85083 -0.00167 -0.00105 -0.00766 -0.00853 1.84230 A22 1.80480 0.00022 -0.00367 0.00699 0.00220 1.80701 A23 1.99059 -0.00148 -0.00344 -0.02007 -0.02359 1.96700 A24 1.99060 -0.00148 -0.00344 -0.02007 -0.02359 1.96701 A25 1.91361 0.00239 0.00632 0.02219 0.02830 1.94191 A26 1.91360 0.00239 0.00632 0.02218 0.02830 1.94190 A27 1.85069 -0.00164 -0.00104 -0.00762 -0.00848 1.84221 A28 1.80492 0.00022 -0.00367 0.00697 0.00218 1.80710 A29 1.99049 -0.00148 -0.00344 -0.02005 -0.02356 1.96693 A30 1.99048 -0.00148 -0.00344 -0.02005 -0.02356 1.96691 A31 1.72417 -0.00022 -0.01000 0.00483 -0.00543 1.71874 A32 1.91466 -0.00035 -0.00382 -0.00301 -0.00702 1.90764 A33 1.91466 -0.00035 -0.00382 -0.00301 -0.00702 1.90764 A34 1.91458 -0.00035 -0.00382 -0.00299 -0.00700 1.90758 A35 1.91458 -0.00035 -0.00382 -0.00299 -0.00700 1.90758 A36 2.05277 0.00133 0.02053 0.00673 0.02737 2.08014 D1 -0.00007 0.00000 0.00003 0.00004 0.00007 -0.00001 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 3.14151 0.00000 0.00002 0.00004 0.00006 3.14157 D4 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D5 0.00005 0.00000 -0.00003 -0.00002 -0.00005 0.00000 D6 -3.14154 0.00000 -0.00002 -0.00003 -0.00005 -3.14159 D7 -3.14153 0.00000 -0.00002 -0.00002 -0.00004 -3.14157 D8 0.00006 0.00000 -0.00001 -0.00002 -0.00004 0.00002 D9 -2.15658 0.00142 0.00113 0.01610 0.01756 -2.13902 D10 2.15664 -0.00142 -0.00113 -0.01612 -0.01759 2.13906 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 0.98501 0.00142 0.00112 0.01609 0.01755 1.00256 D13 -0.98496 -0.00142 -0.00114 -0.01613 -0.01760 -1.00256 D14 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D15 0.00005 0.00000 -0.00001 -0.00003 -0.00005 0.00000 D16 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 -3.14159 D17 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 2.15654 -0.00142 -0.00113 -0.01610 -0.01755 2.13899 D20 -2.15638 0.00142 0.00113 0.01607 0.01753 -2.13886 D21 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D22 -0.98503 -0.00142 -0.00115 -0.01612 -0.01759 -1.00262 D23 0.98523 0.00142 0.00111 0.01605 0.01749 1.00272 D24 -3.14150 0.00000 -0.00002 -0.00004 -0.00005 -3.14156 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00001 3.14158 D32 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D33 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D34 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D35 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D36 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.00160 0.00060 0.01052 0.00209 0.01255 -1.98905 D39 2.00163 -0.00060 -0.01052 -0.00209 -0.01254 1.98909 D40 2.10742 0.00096 0.00512 0.01042 0.01541 2.12283 D41 0.10581 0.00157 0.01565 0.01251 0.02796 0.13376 D42 -2.17415 0.00036 -0.00540 0.00833 0.00287 -2.17128 D43 -2.10741 -0.00096 -0.00513 -0.01042 -0.01541 -2.12282 D44 2.17416 -0.00036 0.00540 -0.00833 -0.00286 2.17130 D45 -0.10579 -0.00157 -0.01565 -0.01251 -0.02795 -0.13375 D46 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D47 2.00163 -0.00060 -0.01052 -0.00210 -0.01256 1.98908 D48 -2.00173 0.00060 0.01052 0.00211 0.01257 -1.98916 D49 -2.10748 -0.00096 -0.00512 -0.01041 -0.01540 -2.12288 D50 -0.10580 -0.00157 -0.01565 -0.01252 -0.02797 -0.13376 D51 2.17403 -0.00036 0.00540 -0.00831 -0.00284 2.17119 D52 2.10736 0.00096 0.00512 0.01042 0.01541 2.12276 D53 -2.17415 0.00036 -0.00540 0.00831 0.00284 -2.17130 D54 0.10568 0.00157 0.01565 0.01252 0.02797 0.13365 Item Value Threshold Converged? Maximum Force 0.008906 0.000450 NO RMS Force 0.001971 0.000300 NO Maximum Displacement 0.029570 0.001800 NO RMS Displacement 0.009077 0.001200 NO Predicted change in Energy=-1.144235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237158 -1.491900 -0.000005 2 6 0 -1.815773 -1.491935 -0.000062 3 6 0 -1.116453 -0.290126 0.000043 4 6 0 -1.830736 0.920015 0.000209 5 6 0 -3.222121 0.920042 0.000275 6 6 0 -3.936447 -0.290074 0.000164 7 6 0 -3.871346 -2.839036 -0.000163 8 6 0 -1.181663 -2.839072 -0.000214 9 1 0 -0.029265 -0.275434 0.000001 10 1 0 -1.281079 1.859428 0.000286 11 1 0 -3.771739 1.859477 0.000406 12 1 0 -5.023632 -0.275344 0.000213 13 1 0 -4.546536 -2.965934 -0.872171 14 1 0 -4.546498 -2.966174 0.871836 15 1 0 -0.506565 -2.966153 -0.872224 16 1 0 -0.506605 -2.966348 0.871799 17 16 0 -2.526673 -3.998323 -0.000361 18 8 0 -2.526697 -4.729413 -1.246474 19 8 0 -2.526644 -4.729780 1.245538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421386 0.000000 3 C 2.437550 1.390465 0.000000 4 C 2.792017 2.411997 1.405220 0.000000 5 C 2.411989 2.792033 2.428651 1.391384 0.000000 6 C 1.390465 2.437567 2.819994 2.428649 1.405220 7 C 1.488949 2.457654 3.753182 4.277213 3.814730 8 C 2.457627 1.488916 2.549780 3.814713 4.277196 9 H 3.430797 2.161361 1.087287 2.162035 3.409324 10 H 3.880418 3.393749 2.155849 1.088402 2.156406 11 H 3.393745 3.880434 3.416334 2.156404 1.088401 12 H 2.161365 3.430810 3.907207 3.409321 2.162034 13 H 2.155903 3.223401 4.436910 4.820500 4.197148 14 H 2.155914 3.223423 4.436944 4.820536 4.197175 15 H 3.223402 2.155924 2.879918 4.197246 4.820582 16 H 3.223346 2.155912 2.879937 4.197239 4.820540 17 S 2.605176 2.605256 3.967297 4.967331 4.967289 18 O 3.541176 3.541217 4.821811 5.827060 5.827036 19 O 3.541196 3.541256 4.821869 5.827119 5.827080 6 7 8 9 10 6 C 0.000000 7 C 2.549793 0.000000 8 C 3.753162 2.689683 0.000000 9 H 3.907209 4.618835 2.810740 0.000000 10 H 3.416334 5.365169 4.699552 2.474808 0.000000 11 H 2.155852 4.699568 5.365152 4.308591 2.490659 12 H 1.087285 2.810744 4.618813 4.994367 4.308591 13 H 2.879827 1.110127 3.478329 5.329653 5.891392 14 H 2.879842 1.110125 3.478325 5.329688 5.891435 15 H 4.436953 3.478275 1.110093 2.868546 4.964612 16 H 4.436892 3.478219 1.110095 2.868607 4.964621 17 S 3.967187 1.775413 1.775645 4.482962 5.988719 18 O 4.821746 2.633420 2.633565 5.256310 6.820469 19 O 4.821773 2.633421 2.633562 5.256373 6.820538 11 12 13 14 15 11 H 0.000000 12 H 2.474812 0.000000 13 H 4.964503 2.868440 0.000000 14 H 4.964530 2.868441 1.744007 0.000000 15 H 5.891481 5.329681 4.039971 4.400319 0.000000 16 H 5.891435 5.329606 4.400281 4.039893 1.744023 17 S 5.988657 4.482787 2.430170 2.430175 2.430299 18 O 6.820433 5.256201 2.707344 3.416994 2.707412 19 O 6.820478 5.256214 3.416988 2.707355 3.417018 16 17 18 19 16 H 0.000000 17 S 2.430290 0.000000 18 O 3.417053 1.444746 0.000000 19 O 2.707384 1.444747 2.492012 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698467 -0.710655 -0.000127 2 6 0 0.698509 0.710731 -0.000070 3 6 0 1.900355 1.409985 -0.000175 4 6 0 3.110459 0.695637 -0.000341 5 6 0 3.110411 -0.695748 -0.000407 6 6 0 1.900256 -1.410009 -0.000296 7 6 0 -0.648703 -1.344770 0.000031 8 6 0 -0.648594 1.344913 0.000082 9 1 0 1.915106 2.497172 -0.000133 10 1 0 4.049901 1.245243 -0.000418 11 1 0 4.049815 -1.245417 -0.000539 12 1 0 1.914927 -2.497195 -0.000345 13 1 0 -0.775637 -2.019953 0.872038 14 1 0 -0.775878 -2.019916 -0.871969 15 1 0 -0.775638 2.020017 0.872091 16 1 0 -0.775833 2.019978 -0.871932 17 16 0 -1.807917 -0.000035 0.000228 18 8 0 -2.539007 -0.000019 1.246342 19 8 0 -2.539374 0.000034 -1.245670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302722 0.6769195 0.6010275 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 341.1339161466 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545415284 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 0.001108098 0.000098937 -0.000001058 2 6 -0.001111649 0.000104544 0.000001225 3 6 -0.000750308 0.001703650 0.000000261 4 6 0.002595174 -0.000714740 -0.000000187 5 6 -0.002594587 -0.000714150 -0.000000473 6 6 0.000752270 0.001701557 0.000000534 7 6 -0.003274194 0.000949182 -0.000000377 8 6 0.003199450 0.000882774 0.000000475 9 1 0.000474687 -0.000669133 -0.000000181 10 1 -0.000064392 0.000793661 0.000000249 11 1 0.000064036 0.000793506 0.000000218 12 1 -0.000475039 -0.000669012 -0.000000133 13 1 0.000270819 -0.000642351 -0.000441250 14 1 0.000271405 -0.000642083 0.000441462 15 1 -0.000266676 -0.000640742 -0.000445243 16 1 -0.000265854 -0.000641070 0.000444653 17 16 0.000069197 0.001244485 0.000000220 18 8 -0.000001212 -0.001469362 -0.001226504 19 8 -0.000001227 -0.001469653 0.001226108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003274194 RMS 0.001032376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194347 RMS 0.000560249 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.26D-03 DEPred=-1.14D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2503D-01 Trust test= 1.10D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01688 0.02006 0.02085 0.02128 Eigenvalues --- 0.02135 0.02188 0.02224 0.02240 0.04416 Eigenvalues --- 0.05675 0.06838 0.07412 0.08070 0.08243 Eigenvalues --- 0.09089 0.09635 0.09918 0.12301 0.12356 Eigenvalues --- 0.12410 0.15365 0.16000 0.16000 0.16001 Eigenvalues --- 0.16089 0.21778 0.22000 0.22753 0.24101 Eigenvalues --- 0.24663 0.29269 0.33654 0.33662 0.33804 Eigenvalues --- 0.33841 0.35296 0.36953 0.37230 0.37230 Eigenvalues --- 0.37230 0.37913 0.39757 0.41943 0.43281 Eigenvalues --- 0.45285 0.47664 0.47895 0.51335 0.56540 Eigenvalues --- 1.11848 RFO step: Lambda=-1.11836546D-04 EMin= 1.61941863D-02 Quartic linear search produced a step of 0.11961. Iteration 1 RMS(Cart)= 0.00303695 RMS(Int)= 0.00003337 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68603 0.00034 0.00005 -0.00100 -0.00096 2.68507 R2 2.62760 0.00099 0.00105 0.00149 0.00254 2.63014 R3 2.81371 0.00168 -0.00111 0.00332 0.00221 2.81592 R4 2.62760 0.00099 0.00105 0.00150 0.00255 2.63015 R5 2.81364 0.00170 -0.00111 0.00334 0.00223 2.81588 R6 2.65548 -0.00010 -0.00176 0.00105 -0.00072 2.65477 R7 2.05467 0.00047 -0.00029 0.00162 0.00132 2.05600 R8 2.62934 0.00219 0.00028 0.00502 0.00529 2.63463 R9 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R10 2.65548 -0.00010 -0.00176 0.00105 -0.00071 2.65477 R11 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R12 2.05467 0.00047 -0.00029 0.00162 0.00132 2.05599 R13 2.09784 0.00026 -0.00253 0.00141 -0.00112 2.09672 R14 2.09783 0.00026 -0.00253 0.00141 -0.00112 2.09672 R15 3.35504 0.00159 0.00488 0.00128 0.00616 3.36120 R16 2.09777 0.00026 -0.00252 0.00142 -0.00110 2.09667 R17 2.09778 0.00026 -0.00252 0.00142 -0.00110 2.09668 R18 3.35548 0.00150 0.00486 0.00121 0.00607 3.36155 R19 2.73017 0.00180 -0.00014 0.00332 0.00317 2.73335 R20 2.73018 0.00180 -0.00014 0.00332 0.00317 2.73335 A1 2.09779 -0.00013 -0.00042 -0.00036 -0.00078 2.09701 A2 2.01076 0.00028 0.00134 0.00120 0.00253 2.01330 A3 2.17463 -0.00014 -0.00092 -0.00084 -0.00176 2.17288 A4 2.09777 -0.00014 -0.00042 -0.00036 -0.00078 2.09699 A5 2.01076 0.00029 0.00134 0.00120 0.00254 2.01330 A6 2.17465 -0.00015 -0.00092 -0.00084 -0.00176 2.17289 A7 2.08138 0.00043 0.00026 0.00193 0.00220 2.08357 A8 2.11131 -0.00091 -0.00033 -0.00557 -0.00589 2.10541 A9 2.09050 0.00048 0.00006 0.00364 0.00370 2.09420 A10 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A11 2.07898 0.00062 0.00002 0.00389 0.00391 2.08289 A12 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A13 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A14 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A15 2.07898 0.00062 0.00002 0.00388 0.00391 2.08289 A16 2.08137 0.00043 0.00026 0.00193 0.00220 2.08357 A17 2.11132 -0.00091 -0.00033 -0.00557 -0.00589 2.10542 A18 2.09050 0.00048 0.00006 0.00363 0.00370 2.09420 A19 1.94181 0.00052 0.00339 0.00286 0.00620 1.94801 A20 1.94183 0.00052 0.00339 0.00286 0.00620 1.94803 A21 1.84230 -0.00049 -0.00102 -0.00259 -0.00359 1.83871 A22 1.80701 0.00025 0.00026 0.00418 0.00426 1.81127 A23 1.96700 -0.00038 -0.00282 -0.00354 -0.00637 1.96064 A24 1.96701 -0.00038 -0.00282 -0.00355 -0.00637 1.96065 A25 1.94191 0.00051 0.00339 0.00285 0.00619 1.94810 A26 1.94190 0.00051 0.00338 0.00285 0.00618 1.94808 A27 1.84221 -0.00047 -0.00101 -0.00258 -0.00357 1.83864 A28 1.80710 0.00025 0.00026 0.00416 0.00424 1.81134 A29 1.96693 -0.00038 -0.00282 -0.00353 -0.00635 1.96058 A30 1.96691 -0.00038 -0.00282 -0.00353 -0.00635 1.96057 A31 1.71874 0.00040 -0.00065 0.00276 0.00209 1.72083 A32 1.90764 0.00005 -0.00084 0.00081 -0.00004 1.90760 A33 1.90764 0.00005 -0.00084 0.00081 -0.00003 1.90761 A34 1.90758 0.00005 -0.00084 0.00082 -0.00002 1.90756 A35 1.90758 0.00005 -0.00084 0.00082 -0.00002 1.90755 A36 2.08014 -0.00044 0.00327 -0.00460 -0.00133 2.07881 D1 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D3 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D4 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 D5 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 -2.13902 0.00047 0.00210 0.00431 0.00647 -2.13255 D10 2.13906 -0.00047 -0.00210 -0.00433 -0.00650 2.13256 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 1.00256 0.00047 0.00210 0.00432 0.00648 1.00903 D13 -1.00256 -0.00047 -0.00210 -0.00432 -0.00649 -1.00904 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 2.13899 -0.00047 -0.00210 -0.00432 -0.00648 2.13251 D20 -2.13886 0.00047 0.00210 0.00429 0.00645 -2.13241 D21 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D22 -1.00262 -0.00047 -0.00210 -0.00431 -0.00647 -1.00909 D23 1.00272 0.00047 0.00209 0.00430 0.00645 1.00917 D24 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.98905 -0.00025 0.00150 -0.00240 -0.00090 -1.98995 D39 1.98909 0.00025 -0.00150 0.00241 0.00091 1.98999 D40 2.12283 0.00009 0.00184 -0.00026 0.00157 2.12440 D41 0.13376 -0.00016 0.00334 -0.00267 0.00066 0.13442 D42 -2.17128 0.00034 0.00034 0.00214 0.00247 -2.16881 D43 -2.12282 -0.00009 -0.00184 0.00027 -0.00156 -2.12438 D44 2.17130 -0.00034 -0.00034 -0.00214 -0.00246 2.16883 D45 -0.13375 0.00016 -0.00334 0.00267 -0.00066 -0.13440 D46 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D47 1.98908 0.00025 -0.00150 0.00240 0.00090 1.98997 D48 -1.98916 -0.00025 0.00150 -0.00239 -0.00089 -1.99005 D49 -2.12288 -0.00009 -0.00184 0.00027 -0.00156 -2.12444 D50 -0.13376 0.00015 -0.00335 0.00266 -0.00066 -0.13443 D51 2.17119 -0.00034 -0.00034 -0.00213 -0.00245 2.16874 D52 2.12276 0.00010 0.00184 -0.00026 0.00157 2.12433 D53 -2.17130 0.00034 0.00034 0.00214 0.00246 -2.16884 D54 0.13365 -0.00015 0.00335 -0.00266 0.00067 0.13432 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.010671 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-7.023859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236913 -1.490915 -0.000010 2 6 0 -1.816034 -1.490954 -0.000060 3 6 0 -1.116965 -0.287439 0.000051 4 6 0 -1.829334 0.923391 0.000216 5 6 0 -3.223520 0.923422 0.000270 6 6 0 -3.935939 -0.287379 0.000155 7 6 0 -3.875018 -2.837495 -0.000159 8 6 0 -1.178009 -2.837548 -0.000220 9 1 0 -0.029016 -0.278308 0.000013 10 1 0 -1.281492 1.865070 0.000301 11 1 0 -3.771319 1.865124 0.000400 12 1 0 -5.023886 -0.278202 0.000196 13 1 0 -4.546591 -2.971405 -0.873159 14 1 0 -4.546541 -2.971638 0.872842 15 1 0 -0.506524 -2.971613 -0.873234 16 1 0 -0.506549 -2.971810 0.872786 17 16 0 -2.526658 -3.997494 -0.000359 18 8 0 -2.526696 -4.730264 -1.247433 19 8 0 -2.526628 -4.730627 1.246502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420879 0.000000 3 C 2.437731 1.391814 0.000000 4 C 2.794665 2.414382 1.404842 0.000000 5 C 2.414374 2.794679 2.429765 1.394186 0.000000 6 C 1.391811 2.437744 2.818975 2.429764 1.404842 7 C 1.490120 2.460201 3.756281 4.281249 3.816929 8 C 2.460184 1.490098 2.550840 3.816922 4.281239 9 H 3.429434 2.159616 1.087987 2.164538 3.413064 10 H 3.884109 3.398328 2.158787 1.089444 2.158280 11 H 3.398321 3.884122 3.417473 2.158279 1.089443 12 H 2.159617 3.429444 3.906932 3.413062 2.164537 13 H 2.160901 3.226449 4.441678 4.828634 4.205124 14 H 2.160911 3.226461 4.441698 4.828658 4.205146 15 H 3.226454 2.160925 2.887915 4.205211 4.828702 16 H 3.226408 2.160913 2.887927 4.205203 4.828669 17 S 2.605264 2.605326 3.968846 4.970047 4.970013 18 O 3.543141 3.543177 4.825168 5.831531 5.831508 19 O 3.543166 3.543210 4.825216 5.831584 5.831553 6 7 8 9 10 6 C 0.000000 7 C 2.550844 0.000000 8 C 3.756267 2.697009 0.000000 9 H 3.906934 4.619651 2.805333 0.000000 10 H 3.417473 5.370334 4.703756 2.482491 0.000000 11 H 2.158788 4.703762 5.370324 4.312671 2.489827 12 H 1.087986 2.805330 4.619635 4.994870 4.312671 13 H 2.887831 1.109536 3.482425 5.331386 5.900448 14 H 2.887847 1.109535 3.482417 5.331406 5.900475 15 H 4.441712 3.482384 1.109512 2.871318 4.975654 16 H 4.441663 3.482335 1.109515 2.871363 4.975658 17 S 3.968756 1.778671 1.778856 4.480017 5.993337 18 O 4.825108 2.637468 2.637588 5.254944 6.826844 19 O 4.825141 2.637473 2.637582 5.254992 6.826902 11 12 13 14 15 11 H 0.000000 12 H 2.482493 0.000000 13 H 4.975556 2.871219 0.000000 14 H 4.975579 2.871230 1.746001 0.000000 15 H 5.900520 5.331407 4.040066 4.401194 0.000000 16 H 5.900484 5.331348 4.401166 4.039992 1.746020 17 S 5.993285 4.479875 2.427914 2.427918 2.428020 18 O 6.826808 5.254844 2.704374 3.415860 2.704436 19 O 6.826855 5.254870 3.415856 2.704388 3.415879 16 17 18 19 16 H 0.000000 17 S 2.428013 0.000000 18 O 3.415916 1.446425 0.000000 19 O 2.704407 1.446425 2.493935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698473 -0.710409 -0.000122 2 6 0 0.698506 0.710470 -0.000071 3 6 0 1.902056 1.409478 -0.000183 4 6 0 3.112851 0.697048 -0.000347 5 6 0 3.112811 -0.697138 -0.000402 6 6 0 1.901974 -1.409496 -0.000287 7 6 0 -0.648139 -1.348446 0.000027 8 6 0 -0.648056 1.348563 0.000088 9 1 0 1.911242 2.497426 -0.000145 10 1 0 4.054556 1.244842 -0.000432 11 1 0 4.054485 -1.244985 -0.000532 12 1 0 1.911096 -2.497444 -0.000328 13 1 0 -0.782083 -2.020012 0.873027 14 1 0 -0.782316 -2.019963 -0.872973 15 1 0 -0.782087 2.020054 0.873102 16 1 0 -0.782284 2.020029 -0.872917 17 16 0 -1.808070 -0.000028 0.000227 18 8 0 -2.540840 -0.000029 1.247301 19 8 0 -2.541203 0.000039 -1.246634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5261566 0.6760276 0.6002116 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 340.9654819069 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101627776009 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000554560 -0.000011251 -0.000000358 2 6 -0.000554306 -0.000005944 0.000000538 3 6 -0.000785760 0.001374386 0.000000201 4 6 0.000861829 -0.001008924 -0.000000136 5 6 -0.000861695 -0.001008420 -0.000000228 6 6 0.000786265 0.001375671 0.000000209 7 6 -0.000650270 -0.000063391 -0.000000786 8 6 0.000591539 -0.000113192 0.000000635 9 1 0.000147084 -0.000234140 -0.000000085 10 1 -0.000215780 0.000053425 0.000000067 11 1 0.000215593 0.000053411 0.000000012 12 1 -0.000147482 -0.000233971 -0.000000010 13 1 0.000029345 -0.000000613 -0.000413171 14 1 0.000029759 -0.000000291 0.000413633 15 1 -0.000027153 0.000001160 -0.000414904 16 1 -0.000026563 0.000000599 0.000414334 17 16 0.000054967 0.000611278 0.000000141 18 8 -0.000000765 -0.000394986 0.000253597 19 8 -0.000001167 -0.000394808 -0.000253689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375671 RMS 0.000453049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105325 RMS 0.000204597 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 4 5 6 7 DE= -8.24D-05 DEPred=-7.02D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.4270D+00 9.9263D-02 Trust test= 1.17D+00 RLast= 3.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01619 0.01689 0.02005 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04412 Eigenvalues --- 0.05679 0.06459 0.06845 0.08040 0.08802 Eigenvalues --- 0.09080 0.09610 0.09909 0.11635 0.12378 Eigenvalues --- 0.12387 0.15044 0.15383 0.16000 0.16000 Eigenvalues --- 0.16014 0.21651 0.22000 0.22729 0.24106 Eigenvalues --- 0.24664 0.28796 0.33654 0.33670 0.33804 Eigenvalues --- 0.33817 0.35309 0.36511 0.37230 0.37230 Eigenvalues --- 0.37230 0.38642 0.39757 0.41939 0.42415 Eigenvalues --- 0.45879 0.46391 0.47664 0.51255 0.60956 Eigenvalues --- 1.11883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.33870909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20863 -0.20863 Iteration 1 RMS(Cart)= 0.00097299 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68507 -0.00039 -0.00020 -0.00117 -0.00137 2.68371 R2 2.63014 0.00012 0.00053 0.00026 0.00079 2.63094 R3 2.81592 0.00026 0.00046 0.00012 0.00058 2.81650 R4 2.63015 0.00012 0.00053 0.00026 0.00079 2.63094 R5 2.81588 0.00027 0.00047 0.00013 0.00059 2.81647 R6 2.65477 -0.00111 -0.00015 -0.00287 -0.00302 2.65174 R7 2.05600 0.00015 0.00028 0.00038 0.00065 2.05665 R8 2.63463 0.00009 0.00110 -0.00028 0.00082 2.63545 R9 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R10 2.65477 -0.00111 -0.00015 -0.00287 -0.00302 2.65174 R11 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R12 2.05599 0.00015 0.00028 0.00038 0.00066 2.05665 R13 2.09672 0.00031 -0.00023 0.00073 0.00050 2.09722 R14 2.09672 0.00031 -0.00023 0.00073 0.00050 2.09722 R15 3.36120 0.00033 0.00128 0.00041 0.00169 3.36289 R16 2.09667 0.00031 -0.00023 0.00074 0.00051 2.09719 R17 2.09668 0.00031 -0.00023 0.00074 0.00051 2.09719 R18 3.36155 0.00027 0.00127 0.00035 0.00161 3.36316 R19 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 R20 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 A1 2.09701 -0.00011 -0.00016 -0.00031 -0.00047 2.09654 A2 2.01330 0.00012 0.00053 0.00053 0.00106 2.01435 A3 2.17288 -0.00001 -0.00037 -0.00022 -0.00059 2.17229 A4 2.09699 -0.00011 -0.00016 -0.00030 -0.00047 2.09653 A5 2.01330 0.00012 0.00053 0.00053 0.00106 2.01436 A6 2.17289 -0.00001 -0.00037 -0.00022 -0.00059 2.17230 A7 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A8 2.10541 -0.00027 -0.00123 -0.00135 -0.00258 2.10284 A9 2.09420 0.00021 0.00077 0.00124 0.00201 2.09621 A10 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A11 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A12 2.09768 -0.00025 -0.00052 -0.00140 -0.00192 2.09577 A13 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A14 2.09768 -0.00025 -0.00052 -0.00140 -0.00191 2.09577 A15 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A16 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A17 2.10542 -0.00027 -0.00123 -0.00135 -0.00258 2.10285 A18 2.09420 0.00021 0.00077 0.00124 0.00201 2.09621 A19 1.94801 0.00002 0.00129 -0.00040 0.00089 1.94890 A20 1.94803 0.00001 0.00129 -0.00040 0.00089 1.94892 A21 1.83871 -0.00013 -0.00075 -0.00078 -0.00153 1.83719 A22 1.81127 0.00016 0.00089 0.00213 0.00301 1.81427 A23 1.96064 -0.00003 -0.00133 -0.00029 -0.00162 1.95902 A24 1.96065 -0.00003 -0.00133 -0.00029 -0.00162 1.95903 A25 1.94810 0.00001 0.00129 -0.00041 0.00087 1.94897 A26 1.94808 0.00001 0.00129 -0.00041 0.00087 1.94895 A27 1.83864 -0.00012 -0.00075 -0.00076 -0.00151 1.83713 A28 1.81134 0.00016 0.00089 0.00212 0.00299 1.81434 A29 1.96058 -0.00003 -0.00132 -0.00028 -0.00160 1.95898 A30 1.96057 -0.00003 -0.00132 -0.00027 -0.00160 1.95897 A31 1.72083 0.00000 0.00044 0.00048 0.00092 1.72175 A32 1.90760 0.00011 -0.00001 0.00068 0.00067 1.90827 A33 1.90761 0.00011 -0.00001 0.00068 0.00068 1.90828 A34 1.90756 0.00011 0.00000 0.00069 0.00069 1.90825 A35 1.90755 0.00011 -0.00001 0.00069 0.00069 1.90824 A36 2.07881 -0.00036 -0.00028 -0.00264 -0.00292 2.07589 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.13255 0.00011 0.00135 0.00107 0.00243 -2.13012 D10 2.13256 -0.00011 -0.00136 -0.00108 -0.00245 2.13011 D11 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D12 1.00903 0.00011 0.00135 0.00108 0.00244 1.01147 D13 -1.00904 -0.00011 -0.00135 -0.00108 -0.00244 -1.01149 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.13251 -0.00010 -0.00135 -0.00107 -0.00243 2.13009 D20 -2.13241 0.00010 0.00135 0.00106 0.00241 -2.13000 D21 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D22 -1.00909 -0.00010 -0.00135 -0.00106 -0.00242 -1.01151 D23 1.00917 0.00010 0.00135 0.00106 0.00241 1.01158 D24 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.98995 -0.00016 -0.00019 -0.00120 -0.00139 -1.99135 D39 1.98999 0.00016 0.00019 0.00120 0.00139 1.99139 D40 2.12440 -0.00008 0.00033 -0.00116 -0.00083 2.12357 D41 0.13442 -0.00024 0.00014 -0.00236 -0.00222 0.13220 D42 -2.16881 0.00007 0.00052 0.00005 0.00056 -2.16825 D43 -2.12438 0.00008 -0.00033 0.00116 0.00084 -2.12354 D44 2.16883 -0.00007 -0.00051 -0.00004 -0.00055 2.16828 D45 -0.13440 0.00024 -0.00014 0.00237 0.00223 -0.13217 D46 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.98997 0.00015 0.00019 0.00120 0.00139 1.99136 D48 -1.99005 -0.00015 -0.00019 -0.00119 -0.00138 -1.99143 D49 -2.12444 0.00008 -0.00032 0.00117 0.00084 -2.12359 D50 -0.13443 0.00023 -0.00014 0.00236 0.00223 -0.13220 D51 2.16874 -0.00007 -0.00051 -0.00003 -0.00054 2.16819 D52 2.12433 -0.00008 0.00033 -0.00116 -0.00083 2.12350 D53 -2.16884 0.00007 0.00051 0.00004 0.00055 -2.16829 D54 0.13432 -0.00023 0.00014 -0.00236 -0.00221 0.13210 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-1.115222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236559 -1.490548 -0.000012 2 6 0 -1.816403 -1.490590 -0.000058 3 6 0 -1.117682 -0.286389 0.000056 4 6 0 -1.829114 0.923137 0.000219 5 6 0 -3.223735 0.923173 0.000267 6 6 0 -3.935227 -0.286318 0.000151 7 6 0 -3.876223 -2.836731 -0.000157 8 6 0 -1.176821 -2.836794 -0.000222 9 1 0 -0.029371 -0.279554 0.000019 10 1 0 -1.283079 1.865854 0.000307 11 1 0 -3.769723 1.865917 0.000396 12 1 0 -5.023538 -0.279427 0.000188 13 1 0 -4.546396 -2.971788 -0.874392 14 1 0 -4.546339 -2.972016 0.874084 15 1 0 -0.506730 -2.971977 -0.874476 16 1 0 -0.506744 -2.972178 0.874016 17 16 0 -2.526642 -3.996684 -0.000358 18 8 0 -2.526689 -4.731404 -1.246584 19 8 0 -2.526617 -4.731765 1.245655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420156 0.000000 3 C 2.437138 1.392233 0.000000 4 C 2.794062 2.413761 1.403242 0.000000 5 C 2.413756 2.794072 2.428682 1.394621 0.000000 6 C 1.392231 2.437147 2.817545 2.428682 1.403243 7 C 1.490429 2.460682 3.756833 4.281036 3.816100 8 C 2.460670 1.490412 2.551090 3.816093 4.281029 9 H 3.428202 2.158725 1.088333 2.164611 3.413285 10 H 3.883493 3.398551 2.158589 1.089435 2.157497 11 H 3.398547 3.883503 3.415514 2.157497 1.089435 12 H 2.158728 3.428211 3.905862 3.413284 2.164610 13 H 2.162009 3.226650 4.442084 4.828976 4.205376 14 H 2.162016 3.226654 4.442095 4.828993 4.205393 15 H 3.226652 2.162026 2.889715 4.205438 4.829025 16 H 3.226614 2.162016 2.889726 4.205433 4.829000 17 S 2.604745 2.604793 3.968811 4.969023 4.968997 18 O 3.544150 3.544179 4.826756 5.832235 5.832217 19 O 3.544177 3.544209 4.826799 5.832285 5.832263 6 7 8 9 10 6 C 0.000000 7 C 2.551095 0.000000 8 C 3.756824 2.699402 0.000000 9 H 3.905862 4.619246 2.802877 0.000000 10 H 3.415514 5.370168 4.703848 2.484866 0.000000 11 H 2.158589 4.703854 5.370160 4.311992 2.486643 12 H 1.088333 2.802880 4.619237 4.994167 4.311991 13 H 2.889654 1.109801 3.483738 5.330689 5.900603 14 H 2.889669 1.109799 3.483726 5.330698 5.900622 15 H 4.442108 3.483706 1.109783 2.870846 4.977205 16 H 4.442069 3.483663 1.109785 2.870886 4.977210 17 S 3.968744 1.779567 1.779709 4.478105 5.992979 18 O 4.826709 2.639054 2.639150 5.254483 6.828259 19 O 4.826744 2.639061 2.639143 5.254525 6.828313 11 12 13 14 15 11 H 0.000000 12 H 2.484865 0.000000 13 H 4.977134 2.870777 0.000000 14 H 4.977153 2.870792 1.748476 0.000000 15 H 5.900656 5.330705 4.039666 4.401806 0.000000 16 H 5.900627 5.330657 4.401785 4.039594 1.748492 17 S 5.992941 4.478000 2.427705 2.427708 2.427788 18 O 6.828231 5.254407 2.704439 3.416382 2.704493 19 O 6.828279 5.254438 3.416376 2.704452 3.416395 16 17 18 19 16 H 0.000000 17 S 2.427783 0.000000 18 O 3.416430 1.446684 0.000000 19 O 2.704468 1.446684 2.492240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698666 -0.710055 -0.000119 2 6 0 0.698691 0.710101 -0.000074 3 6 0 1.902925 1.408765 -0.000187 4 6 0 3.112418 0.697276 -0.000350 5 6 0 3.112388 -0.697345 -0.000399 6 6 0 1.902864 -1.408780 -0.000283 7 6 0 -0.647547 -1.349656 0.000026 8 6 0 -0.647482 1.349746 0.000090 9 1 0 1.909812 2.497077 -0.000151 10 1 0 4.055160 1.243267 -0.000438 11 1 0 4.055106 -1.243376 -0.000527 12 1 0 1.909703 -2.497091 -0.000320 13 1 0 -0.782635 -2.019822 0.874261 14 1 0 -0.782863 -2.019765 -0.874215 15 1 0 -0.782634 2.019843 0.874345 16 1 0 -0.782836 2.019829 -0.874147 17 16 0 -1.807436 -0.000021 0.000227 18 8 0 -2.542156 -0.000033 1.246453 19 8 0 -2.542517 0.000039 -1.245787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267828 0.6759467 0.6000992 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 340.9551745683 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641270584 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 0.000344482 -0.000351823 -0.000000037 2 6 -0.000344829 -0.000348219 0.000000050 3 6 0.000066588 0.000564794 0.000000080 4 6 0.000631061 -0.000183168 -0.000000050 5 6 -0.000631128 -0.000183262 0.000000020 6 6 -0.000065882 0.000565413 0.000000029 7 6 0.000013758 -0.000282207 -0.000000736 8 6 -0.000058857 -0.000320234 0.000000647 9 1 0.000057528 -0.000072313 0.000000003 10 1 -0.000063620 0.000039150 0.000000020 11 1 0.000063601 0.000039146 -0.000000018 12 1 -0.000057560 -0.000072436 -0.000000003 13 1 0.000034367 0.000123585 -0.000153113 14 1 0.000034585 0.000123856 0.000153593 15 1 -0.000032698 0.000124751 -0.000154364 16 1 -0.000032327 0.000124258 0.000153793 17 16 0.000042271 0.000087586 0.000000038 18 8 -0.000000421 0.000010459 0.000301250 19 8 -0.000000919 0.000010664 -0.000301201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631128 RMS 0.000211911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491471 RMS 0.000098969 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 4 5 6 7 8 DE= -1.35D-05 DEPred=-1.12D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.4270D+00 4.2141D-02 Trust test= 1.21D+00 RLast= 1.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05631 0.05684 0.06853 0.08037 0.08285 Eigenvalues --- 0.09071 0.09598 0.09900 0.11504 0.12372 Eigenvalues --- 0.12392 0.14130 0.15395 0.16000 0.16000 Eigenvalues --- 0.16018 0.21722 0.22000 0.22764 0.24109 Eigenvalues --- 0.24664 0.28563 0.33410 0.33654 0.33804 Eigenvalues --- 0.33859 0.35315 0.35509 0.37230 0.37230 Eigenvalues --- 0.37230 0.38782 0.39757 0.41679 0.41936 Eigenvalues --- 0.44692 0.47249 0.47663 0.57989 0.60403 Eigenvalues --- 1.11892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.14732370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27868 -0.28806 0.00938 Iteration 1 RMS(Cart)= 0.00059960 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68371 -0.00021 -0.00037 -0.00041 -0.00078 2.68292 R2 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R3 2.81650 -0.00003 0.00014 0.00007 0.00021 2.81671 R4 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R5 2.81647 -0.00003 0.00014 0.00007 0.00022 2.81669 R6 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65078 R7 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R8 2.63545 0.00049 0.00018 0.00141 0.00159 2.63704 R9 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R10 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65079 R11 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R12 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R13 2.09722 0.00008 0.00015 0.00021 0.00036 2.09758 R14 2.09722 0.00009 0.00015 0.00022 0.00037 2.09758 R15 3.36289 -0.00004 0.00041 -0.00021 0.00020 3.36309 R16 2.09719 0.00009 0.00015 0.00022 0.00037 2.09756 R17 2.09719 0.00009 0.00015 0.00022 0.00037 2.09756 R18 3.36316 -0.00009 0.00039 -0.00026 0.00013 3.36329 R19 2.73384 -0.00026 0.00011 -0.00054 -0.00043 2.73340 R20 2.73384 -0.00026 0.00011 -0.00054 -0.00043 2.73340 A1 2.09654 0.00003 -0.00012 0.00011 -0.00002 2.09653 A2 2.01435 -0.00001 0.00027 -0.00008 0.00019 2.01455 A3 2.17229 -0.00001 -0.00015 -0.00003 -0.00018 2.17211 A4 2.09653 0.00002 -0.00012 0.00011 -0.00001 2.09651 A5 2.01436 -0.00001 0.00027 -0.00008 0.00019 2.01455 A6 2.17230 -0.00002 -0.00015 -0.00003 -0.00018 2.17212 A7 2.08414 -0.00002 0.00014 -0.00007 0.00007 2.08421 A8 2.10284 -0.00006 -0.00066 -0.00047 -0.00113 2.10170 A9 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A10 2.10251 0.00000 -0.00001 -0.00004 -0.00005 2.10246 A11 2.08491 0.00008 0.00053 0.00052 0.00104 2.08595 A12 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A13 2.10251 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A14 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A15 2.08491 0.00008 0.00052 0.00052 0.00104 2.08595 A16 2.08414 -0.00002 0.00014 -0.00007 0.00007 2.08420 A17 2.10285 -0.00006 -0.00066 -0.00047 -0.00113 2.10171 A18 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A19 1.94890 -0.00010 0.00019 -0.00088 -0.00070 1.94821 A20 1.94892 -0.00010 0.00019 -0.00089 -0.00070 1.94822 A21 1.83719 0.00005 -0.00039 0.00016 -0.00023 1.83696 A22 1.81427 0.00008 0.00080 0.00096 0.00176 1.81603 A23 1.95902 0.00003 -0.00039 0.00030 -0.00009 1.95893 A24 1.95903 0.00003 -0.00039 0.00030 -0.00009 1.95894 A25 1.94897 -0.00010 0.00018 -0.00090 -0.00071 1.94825 A26 1.94895 -0.00010 0.00018 -0.00089 -0.00071 1.94824 A27 1.83713 0.00006 -0.00039 0.00017 -0.00022 1.83691 A28 1.81434 0.00008 0.00079 0.00095 0.00174 1.81608 A29 1.95898 0.00003 -0.00039 0.00031 -0.00008 1.95890 A30 1.95897 0.00003 -0.00039 0.00031 -0.00008 1.95889 A31 1.72175 -0.00009 0.00024 -0.00018 0.00006 1.72181 A32 1.90827 0.00006 0.00019 0.00029 0.00048 1.90876 A33 1.90828 0.00006 0.00019 0.00029 0.00048 1.90876 A34 1.90825 0.00006 0.00019 0.00030 0.00049 1.90874 A35 1.90824 0.00006 0.00019 0.00030 0.00049 1.90873 A36 2.07589 -0.00013 -0.00080 -0.00088 -0.00168 2.07421 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.13012 -0.00001 0.00062 0.00003 0.00065 -2.12947 D10 2.13011 0.00001 -0.00062 -0.00004 -0.00066 2.12945 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 1.01147 -0.00001 0.00062 0.00004 0.00065 1.01212 D13 -1.01149 0.00001 -0.00062 -0.00004 -0.00066 -1.01214 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.13009 0.00001 -0.00062 -0.00003 -0.00064 2.12944 D20 -2.13000 -0.00001 0.00061 0.00002 0.00063 -2.12937 D21 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D22 -1.01151 0.00001 -0.00061 -0.00003 -0.00064 -1.01215 D23 1.01158 -0.00001 0.00061 0.00002 0.00063 1.01222 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99135 -0.00004 -0.00038 -0.00035 -0.00073 -1.99208 D39 1.99139 0.00004 0.00038 0.00035 0.00073 1.99212 D40 2.12357 -0.00007 -0.00025 -0.00081 -0.00105 2.12252 D41 0.13220 -0.00011 -0.00063 -0.00115 -0.00178 0.13042 D42 -2.16825 -0.00003 0.00013 -0.00046 -0.00032 -2.16857 D43 -2.12354 0.00007 0.00025 0.00081 0.00106 -2.12248 D44 2.16828 0.00003 -0.00013 0.00046 0.00033 2.16860 D45 -0.13217 0.00011 0.00063 0.00116 0.00179 -0.13039 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99136 0.00004 0.00038 0.00035 0.00072 1.99209 D48 -1.99143 -0.00004 -0.00038 -0.00034 -0.00072 -1.99215 D49 -2.12359 0.00007 0.00025 0.00081 0.00106 -2.12253 D50 -0.13220 0.00011 0.00063 0.00116 0.00178 -0.13042 D51 2.16819 0.00003 -0.00013 0.00047 0.00034 2.16853 D52 2.12350 -0.00007 -0.00025 -0.00080 -0.00105 2.12245 D53 -2.16829 -0.00003 0.00013 -0.00046 -0.00033 -2.16862 D54 0.13210 -0.00011 -0.00062 -0.00115 -0.00177 0.13033 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001979 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.614422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236358 -1.490668 -0.000014 2 6 0 -1.816617 -1.490713 -0.000056 3 6 0 -1.117583 -0.285943 0.000059 4 6 0 -1.828692 0.923184 0.000220 5 6 0 -3.224154 0.923224 0.000266 6 6 0 -3.935330 -0.285865 0.000148 7 6 0 -3.876332 -2.836827 -0.000157 8 6 0 -1.176728 -2.836898 -0.000223 9 1 0 -0.029071 -0.280328 0.000024 10 1 0 -1.283566 1.866476 0.000311 11 1 0 -3.769228 1.866545 0.000393 12 1 0 -5.023841 -0.280188 0.000184 13 1 0 -4.545960 -2.971311 -0.875142 14 1 0 -4.545898 -2.971535 0.874839 15 1 0 -0.507175 -2.971485 -0.875232 16 1 0 -0.507182 -2.971691 0.874762 17 16 0 -2.526629 -3.996800 -0.000358 18 8 0 -2.526680 -4.732451 -1.245768 19 8 0 -2.526609 -4.732810 1.244840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437328 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817746 2.428935 1.402735 7 C 1.490540 2.460580 3.757353 4.281416 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158784 1.088527 2.164966 3.414249 10 H 3.883789 3.399244 2.158810 1.089478 2.157686 11 H 3.399240 3.883796 3.415322 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164965 13 H 2.161760 3.226029 4.441952 4.828757 4.204867 14 H 2.161765 3.226027 4.441957 4.828768 4.204881 15 H 3.226030 2.161772 2.889787 4.204911 4.828792 16 H 3.225998 2.161764 2.889799 4.204910 4.828773 17 S 2.604690 2.604725 3.969366 4.969242 4.969223 18 O 3.544672 3.544694 4.827947 5.833171 5.833158 19 O 3.544699 3.544722 4.827987 5.833219 5.833203 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906262 4.619210 2.802350 0.000000 10 H 3.415322 5.370614 4.704588 2.486468 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485662 12 H 1.088526 2.802353 4.619205 4.994770 4.312520 13 H 2.889744 1.109994 3.483572 5.330064 5.900323 14 H 2.889758 1.109993 3.483557 5.330067 5.900335 15 H 4.441969 3.483548 1.109980 2.870015 4.977472 16 H 4.441937 3.483511 1.109982 2.870050 4.977479 17 S 3.969317 1.779673 1.779777 4.477718 5.993598 18 O 4.827912 2.639412 2.639484 5.254660 6.829633 19 O 4.827948 2.639417 2.639478 5.254699 6.829685 11 12 13 14 15 11 H 0.000000 12 H 2.486467 0.000000 13 H 4.977422 2.869967 0.000000 14 H 4.977438 2.869983 1.749982 0.000000 15 H 5.900360 5.330076 4.038784 4.401594 0.000000 16 H 5.900339 5.330037 4.401579 4.038716 1.749994 17 S 5.993569 4.477642 2.427874 2.427877 2.427935 18 O 6.829612 5.254603 2.704897 3.416876 2.704939 19 O 6.829659 5.254635 3.416868 2.704907 3.416882 16 17 18 19 16 H 0.000000 17 S 2.427932 0.000000 18 O 3.416914 1.446454 0.000000 19 O 2.704919 1.446454 2.490608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698703 -0.709854 -0.000118 2 6 0 0.698721 0.709887 -0.000075 3 6 0 1.903522 1.408868 -0.000190 4 6 0 3.112618 0.697706 -0.000352 5 6 0 3.112596 -0.697756 -0.000397 6 6 0 1.903476 -1.408879 -0.000280 7 6 0 -0.647484 -1.349769 0.000026 8 6 0 -0.647436 1.349836 0.000092 9 1 0 1.909184 2.497380 -0.000155 10 1 0 4.055934 1.242791 -0.000442 11 1 0 4.055894 -1.242872 -0.000524 12 1 0 1.909105 -2.497390 -0.000315 13 1 0 -0.781997 -2.019391 0.875011 14 1 0 -0.782221 -2.019329 -0.874971 15 1 0 -0.781994 2.019394 0.875101 16 1 0 -0.782199 2.019388 -0.874893 17 16 0 -1.807397 -0.000015 0.000226 18 8 0 -2.543048 -0.000034 1.245636 19 8 0 -2.543408 0.000038 -1.244972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273631 0.6757934 0.5999260 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 340.9419018992 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644419555 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9970 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 0.000240329 -0.000109640 0.000000042 2 6 -0.000240317 -0.000106897 -0.000000033 3 6 0.000046581 0.000197190 0.000000045 4 6 0.000151013 -0.000121837 -0.000000037 5 6 -0.000151112 -0.000122003 0.000000052 6 6 -0.000046195 0.000197893 -0.000000012 7 6 0.000076773 -0.000156131 -0.000000526 8 6 -0.000110208 -0.000183750 0.000000534 9 1 -0.000045021 -0.000000161 0.000000031 10 1 -0.000034263 -0.000024751 -0.000000004 11 1 0.000034280 -0.000024707 -0.000000028 12 1 0.000044977 -0.000000302 -0.000000014 13 1 0.000041141 0.000084572 0.000002446 14 1 0.000041235 0.000084749 -0.000002070 15 1 -0.000039765 0.000085304 0.000001424 16 1 -0.000039528 0.000084956 -0.000001923 17 16 0.000030937 0.000023943 -0.000000005 18 8 -0.000000212 0.000045727 -0.000007477 19 8 -0.000000645 0.000045845 0.000007555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240329 RMS 0.000086013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247800 RMS 0.000046641 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 4 5 6 7 8 9 DE= -3.15D-06 DEPred=-2.61D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-03 DXNew= 1.4270D+00 2.1942D-02 Trust test= 1.20D+00 RLast= 7.31D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05267 0.05688 0.06857 0.07345 0.08041 Eigenvalues --- 0.09067 0.09595 0.09895 0.12367 0.12395 Eigenvalues --- 0.12574 0.13480 0.15398 0.16000 0.16000 Eigenvalues --- 0.16027 0.21708 0.22000 0.22840 0.24110 Eigenvalues --- 0.24665 0.27685 0.33654 0.33688 0.33804 Eigenvalues --- 0.33957 0.34799 0.35316 0.37230 0.37230 Eigenvalues --- 0.37230 0.39068 0.39757 0.40772 0.41936 Eigenvalues --- 0.45825 0.47663 0.49272 0.55615 0.63667 Eigenvalues --- 1.11880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.60143981D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25944 -0.20949 -0.10654 0.05659 Iteration 1 RMS(Cart)= 0.00032912 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 -0.00022 -0.00060 -0.00082 2.68210 R2 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R3 2.81671 -0.00009 -0.00004 0.00002 -0.00002 2.81669 R4 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R5 2.81669 -0.00008 -0.00004 0.00003 -0.00001 2.81668 R6 2.65078 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R7 2.05702 -0.00005 0.00005 -0.00013 -0.00008 2.05694 R8 2.63704 0.00005 0.00015 0.00028 0.00044 2.63748 R9 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R10 2.65079 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R11 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R12 2.05702 -0.00004 0.00005 -0.00013 -0.00008 2.05694 R13 2.09758 -0.00004 0.00018 -0.00016 0.00002 2.09761 R14 2.09758 -0.00004 0.00018 -0.00016 0.00003 2.09761 R15 3.36309 -0.00009 -0.00021 -0.00002 -0.00023 3.36286 R16 2.09756 -0.00004 0.00018 -0.00015 0.00003 2.09759 R17 2.09756 -0.00004 0.00018 -0.00015 0.00003 2.09759 R18 3.36329 -0.00013 -0.00023 -0.00005 -0.00028 3.36301 R19 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 R20 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 A1 2.09653 0.00002 0.00002 0.00007 0.00009 2.09661 A2 2.01455 0.00000 -0.00004 0.00002 -0.00002 2.01452 A3 2.17211 -0.00002 0.00002 -0.00009 -0.00006 2.17205 A4 2.09651 0.00002 0.00002 0.00007 0.00009 2.09661 A5 2.01455 0.00000 -0.00004 0.00002 -0.00002 2.01452 A6 2.17212 -0.00002 0.00002 -0.00009 -0.00007 2.17206 A7 2.08421 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A8 2.10170 0.00002 -0.00009 -0.00010 -0.00019 2.10151 A9 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A10 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A11 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A12 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A13 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A14 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A15 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A16 2.08420 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A17 2.10171 0.00002 -0.00009 -0.00010 -0.00019 2.10152 A18 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A19 1.94821 -0.00006 -0.00049 -0.00023 -0.00071 1.94750 A20 1.94822 -0.00006 -0.00049 -0.00023 -0.00071 1.94750 A21 1.83696 0.00004 0.00007 0.00008 0.00015 1.83711 A22 1.81603 0.00002 0.00037 0.00023 0.00059 1.81663 A23 1.95893 0.00003 0.00026 0.00007 0.00032 1.95925 A24 1.95894 0.00003 0.00026 0.00007 0.00032 1.95926 A25 1.94825 -0.00006 -0.00049 -0.00023 -0.00072 1.94753 A26 1.94824 -0.00006 -0.00049 -0.00023 -0.00072 1.94752 A27 1.83691 0.00004 0.00007 0.00009 0.00016 1.83708 A28 1.81608 0.00003 0.00036 0.00022 0.00058 1.81666 A29 1.95890 0.00003 0.00026 0.00007 0.00033 1.95923 A30 1.95889 0.00003 0.00026 0.00007 0.00033 1.95923 A31 1.72181 -0.00008 -0.00006 -0.00020 -0.00026 1.72155 A32 1.90876 0.00001 0.00016 -0.00007 0.00009 1.90885 A33 1.90876 0.00001 0.00016 -0.00007 0.00009 1.90885 A34 1.90874 0.00001 0.00016 -0.00007 0.00010 1.90883 A35 1.90873 0.00001 0.00016 -0.00007 0.00010 1.90883 A36 2.07421 0.00002 -0.00051 0.00037 -0.00013 2.07408 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.12947 -0.00002 -0.00008 -0.00001 -0.00008 -2.12955 D10 2.12945 0.00002 0.00007 0.00000 0.00008 2.12953 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 1.01212 -0.00002 -0.00008 0.00000 -0.00008 1.01204 D13 -1.01214 0.00002 0.00007 0.00000 0.00008 -1.01207 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.12944 0.00002 0.00008 0.00001 0.00009 2.12953 D20 -2.12937 -0.00002 -0.00008 -0.00001 -0.00010 -2.12947 D21 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D22 -1.01215 0.00002 0.00008 0.00001 0.00009 -1.01206 D23 1.01222 -0.00002 -0.00008 -0.00001 -0.00010 1.01212 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99208 0.00002 -0.00021 0.00019 -0.00002 -1.99209 D39 1.99212 -0.00002 0.00021 -0.00019 0.00002 1.99214 D40 2.12252 -0.00003 -0.00040 -0.00019 -0.00059 2.12193 D41 0.13042 -0.00001 -0.00061 0.00001 -0.00061 0.12981 D42 -2.16857 -0.00005 -0.00020 -0.00038 -0.00057 -2.16914 D43 -2.12248 0.00003 0.00040 0.00019 0.00059 -2.12189 D44 2.16860 0.00005 0.00020 0.00038 0.00058 2.16918 D45 -0.13039 0.00001 0.00061 0.00000 0.00061 -0.12978 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99209 -0.00002 0.00021 -0.00019 0.00001 1.99210 D48 -1.99215 0.00002 -0.00021 0.00020 -0.00001 -1.99216 D49 -2.12253 0.00003 0.00041 0.00019 0.00059 -2.12194 D50 -0.13042 0.00001 0.00061 -0.00001 0.00061 -0.12981 D51 2.16853 0.00005 0.00020 0.00038 0.00058 2.16911 D52 2.12245 -0.00003 -0.00040 -0.00018 -0.00059 2.12187 D53 -2.16862 -0.00005 -0.00020 -0.00038 -0.00057 -2.16919 D54 0.13033 -0.00001 -0.00061 0.00001 -0.00060 0.12974 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.304710D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,14) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7797 -DE/DX = -0.0001 ! ! R16 R(8,15) 1.11 -DE/DX = 0.0 ! ! R17 R(8,16) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7798 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1214 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.516 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.462 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.516 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6241 -DE/DX = -0.0001 ! ! A20 A(1,7,14) 111.6245 -DE/DX = -0.0001 ! ! A21 A(1,7,17) 105.2499 -DE/DX = 0.0 ! ! A22 A(13,7,14) 104.0511 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2385 -DE/DX = 0.0 ! ! A24 A(14,7,17) 112.2388 -DE/DX = 0.0 ! ! A25 A(2,8,15) 111.6267 -DE/DX = -0.0001 ! ! A26 A(2,8,16) 111.626 -DE/DX = -0.0001 ! ! A27 A(2,8,17) 105.2474 -DE/DX = 0.0 ! ! A28 A(15,8,16) 104.0537 -DE/DX = 0.0 ! ! A29 A(15,8,17) 112.2368 -DE/DX = 0.0 ! ! A30 A(16,8,17) 112.2364 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,17,18) 109.3637 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.364 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.3626 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3622 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9996 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9996 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.0094 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 122.0087 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.9904 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -57.9916 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9991 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9998 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,15) 122.0081 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) -122.004 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 0.0016 -DE/DX = 0.0 ! ! D22 D(3,2,8,15) -57.9921 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) 57.9958 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -179.9986 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -114.1375 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 114.14 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) 121.6113 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 7.4724 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) -124.25 -DE/DX = -0.0001 ! ! D43 D(14,7,17,8) -121.6092 -DE/DX = 0.0 ! ! D44 D(14,7,17,18) 124.2519 -DE/DX = 0.0001 ! ! D45 D(14,7,17,19) -7.4705 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 114.1381 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -114.1418 -DE/DX = 0.0 ! ! D49 D(15,8,17,7) -121.6122 -DE/DX = 0.0 ! ! D50 D(15,8,17,18) -7.4724 -DE/DX = 0.0 ! ! D51 D(15,8,17,19) 124.2477 -DE/DX = 0.0001 ! ! D52 D(16,8,17,7) 121.6076 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -124.2526 -DE/DX = -0.0001 ! ! D54 D(16,8,17,19) 7.4676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236358 -1.490668 -0.000014 2 6 0 -1.816617 -1.490713 -0.000056 3 6 0 -1.117583 -0.285943 0.000059 4 6 0 -1.828692 0.923184 0.000220 5 6 0 -3.224154 0.923224 0.000266 6 6 0 -3.935330 -0.285865 0.000148 7 6 0 -3.876332 -2.836827 -0.000157 8 6 0 -1.176728 -2.836898 -0.000223 9 1 0 -0.029071 -0.280328 0.000024 10 1 0 -1.283566 1.866476 0.000311 11 1 0 -3.769228 1.866545 0.000393 12 1 0 -5.023841 -0.280188 0.000184 13 1 0 -4.545960 -2.971311 -0.875142 14 1 0 -4.545898 -2.971535 0.874839 15 1 0 -0.507175 -2.971485 -0.875232 16 1 0 -0.507182 -2.971691 0.874762 17 16 0 -2.526629 -3.996800 -0.000358 18 8 0 -2.526680 -4.732451 -1.245768 19 8 0 -2.526609 -4.732810 1.244840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437328 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817746 2.428935 1.402735 7 C 1.490540 2.460580 3.757353 4.281416 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158784 1.088527 2.164966 3.414249 10 H 3.883789 3.399244 2.158810 1.089478 2.157686 11 H 3.399240 3.883796 3.415322 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164965 13 H 2.161760 3.226029 4.441952 4.828757 4.204867 14 H 2.161765 3.226027 4.441957 4.828768 4.204881 15 H 3.226030 2.161772 2.889787 4.204911 4.828792 16 H 3.225998 2.161764 2.889799 4.204910 4.828773 17 S 2.604690 2.604725 3.969366 4.969242 4.969223 18 O 3.544672 3.544694 4.827947 5.833171 5.833158 19 O 3.544699 3.544722 4.827987 5.833219 5.833203 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906262 4.619210 2.802350 0.000000 10 H 3.415322 5.370614 4.704588 2.486468 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485662 12 H 1.088526 2.802353 4.619205 4.994770 4.312520 13 H 2.889744 1.109994 3.483572 5.330064 5.900323 14 H 2.889758 1.109993 3.483557 5.330067 5.900335 15 H 4.441969 3.483548 1.109980 2.870015 4.977472 16 H 4.441937 3.483511 1.109982 2.870050 4.977479 17 S 3.969317 1.779673 1.779777 4.477718 5.993598 18 O 4.827912 2.639412 2.639484 5.254660 6.829633 19 O 4.827948 2.639417 2.639478 5.254699 6.829685 11 12 13 14 15 11 H 0.000000 12 H 2.486467 0.000000 13 H 4.977422 2.869967 0.000000 14 H 4.977438 2.869983 1.749982 0.000000 15 H 5.900360 5.330076 4.038784 4.401594 0.000000 16 H 5.900339 5.330037 4.401579 4.038716 1.749994 17 S 5.993569 4.477642 2.427874 2.427877 2.427935 18 O 6.829612 5.254603 2.704897 3.416876 2.704939 19 O 6.829659 5.254635 3.416868 2.704907 3.416882 16 17 18 19 16 H 0.000000 17 S 2.427932 0.000000 18 O 3.416914 1.446454 0.000000 19 O 2.704919 1.446454 2.490608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698703 -0.709854 -0.000118 2 6 0 0.698721 0.709887 -0.000075 3 6 0 1.903522 1.408868 -0.000190 4 6 0 3.112618 0.697706 -0.000352 5 6 0 3.112596 -0.697756 -0.000397 6 6 0 1.903476 -1.408879 -0.000280 7 6 0 -0.647484 -1.349769 0.000026 8 6 0 -0.647436 1.349836 0.000092 9 1 0 1.909184 2.497380 -0.000155 10 1 0 4.055934 1.242791 -0.000442 11 1 0 4.055894 -1.242872 -0.000524 12 1 0 1.909105 -2.497390 -0.000315 13 1 0 -0.781997 -2.019391 0.875011 14 1 0 -0.782221 -2.019329 -0.874971 15 1 0 -0.781994 2.019394 0.875101 16 1 0 -0.782199 2.019388 -0.874893 17 16 0 -1.807397 -0.000015 0.000226 18 8 0 -2.543048 -0.000034 1.245636 19 8 0 -2.543408 0.000038 -1.244972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273631 0.6757934 0.5999260 ********************************************************************** 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 -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 1 1 C 1S 0.19687 0.37312 0.00000 -0.23075 0.28959 2 1PX -0.06145 0.09870 0.00000 0.17681 0.02743 3 1PY 0.04068 0.06805 0.00000 -0.04595 -0.20383 4 1PZ 0.00001 -0.00001 -0.01280 -0.00002 -0.00001 5 2 C 1S 0.19686 0.37311 0.00000 -0.23071 -0.28966 6 1PX -0.06145 0.09870 0.00000 0.17680 -0.02742 7 1PY -0.04069 -0.06806 0.00000 0.04597 -0.20381 8 1PZ 0.00001 -0.00001 -0.01280 -0.00002 0.00000 9 3 C 1S 0.06658 0.33447 0.00000 0.13746 -0.38396 10 1PX -0.03213 -0.01618 0.00000 0.14983 0.05698 11 1PY -0.02931 -0.13001 0.00000 -0.04882 0.00716 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 13 4 C 1S 0.03553 0.31608 0.00001 0.35831 -0.15470 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07827 15 1PY -0.00802 -0.06040 0.00000 -0.07530 -0.11329 16 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 17 5 C 1S 0.03553 0.31608 0.00001 0.35830 0.15477 18 1PX -0.02225 -0.11101 0.00000 -0.02768 -0.07827 19 1PY 0.00802 0.06040 0.00000 0.07531 -0.11327 20 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00001 21 6 C 1S 0.06658 0.33447 0.00000 0.13742 0.38397 22 1PX -0.03213 -0.01618 0.00000 0.14985 -0.05694 23 1PY 0.02931 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 0.00001 25 7 C 1S 0.24838 0.08765 0.00000 -0.28054 0.30520 26 1PX -0.03796 0.09855 -0.00001 -0.07429 0.07717 27 1PY 0.10554 0.02288 0.00000 -0.06474 -0.02095 28 1PZ 0.00001 -0.00001 -0.05003 0.00001 -0.00001 29 8 C 1S 0.24834 0.08765 0.00000 -0.28047 -0.30524 30 1PX -0.03795 0.09854 -0.00001 -0.07428 -0.07719 31 1PY -0.10553 -0.02288 0.00000 0.06474 -0.02092 32 1PZ 0.00000 -0.00001 -0.05002 0.00001 0.00001 33 9 H 1S 0.01986 0.09573 0.00000 0.03821 -0.17237 34 10 H 1S 0.00700 0.08881 0.00000 0.13349 -0.06541 35 11 H 1S 0.00700 0.08881 0.00000 0.13348 0.06544 36 12 H 1S 0.01987 0.09574 0.00000 0.03819 0.17238 37 13 H 1S 0.08544 0.02944 -0.02106 -0.09924 0.13856 38 14 H 1S 0.08544 0.02944 0.02106 -0.09924 0.13856 39 15 H 1S 0.08542 0.02944 -0.02105 -0.09921 -0.13857 40 16 H 1S 0.08542 0.02944 0.02106 -0.09921 -0.13857 41 17 S 1S 0.62042 -0.17455 0.00000 0.05176 0.00000 42 1PX -0.05353 0.13031 -0.00007 -0.25449 0.00000 43 1PY -0.00001 0.00000 0.00001 0.00002 -0.12063 44 1PZ 0.00001 -0.00002 -0.45509 0.00004 -0.00001 45 1D 0 0.04024 -0.02975 -0.00002 0.04988 0.00000 46 1D+1 0.00001 -0.00001 0.10000 0.00001 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.01769 -0.00609 0.00001 0.01161 0.00000 49 1D-2 -0.00001 0.00000 0.00000 0.00000 -0.01982 50 18 O 1S 0.32687 -0.17506 -0.58721 0.24986 0.00000 51 1PX 0.12042 -0.03544 -0.13610 0.01073 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00001 -0.02790 53 1PZ -0.20534 0.09331 0.15667 -0.09954 0.00000 54 19 O 1S 0.32687 -0.17506 0.58721 0.24985 0.00000 55 1PX 0.12048 -0.03547 0.13615 0.01076 0.00000 56 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02790 57 1PZ 0.20530 -0.09330 0.15664 0.09954 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 1 1 C 1S 0.05227 -0.22484 -0.20030 0.24562 -0.06340 2 1PX -0.17201 -0.19151 0.07540 0.09779 0.11084 3 1PY -0.03497 -0.05652 -0.31932 -0.15741 0.09842 4 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0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23304 32 1PZ 0.00000 1.25921 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77289 38 14 H 1S 0.00000 0.00000 0.77289 39 15 H 1S 0.00000 0.00000 0.00000 0.77290 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77290 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21583 42 1PX 0.00000 0.65779 43 1PY 0.00000 0.00000 0.67450 44 1PZ 0.00000 0.00000 0.00000 0.63878 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12832 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09428 47 1D-1 0.00000 0.05866 48 1D+2 0.00000 0.00000 0.01416 49 1D-2 0.00000 0.00000 0.00000 0.07361 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87846 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72632 52 1PY 0.00000 1.83949 53 1PZ 0.00000 0.00000 1.47987 54 19 O 1S 0.00000 0.00000 0.00000 1.87846 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72621 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83949 57 1PZ 0.00000 1.47998 Gross orbital populations: 1 1 1 C 1S 1.08289 2 1PX 0.92098 3 1PY 0.94862 4 1PZ 1.00439 5 2 C 1S 1.08289 6 1PX 0.92099 7 1PY 0.94862 8 1PZ 1.00436 9 3 C 1S 1.10637 10 1PX 0.97273 11 1PY 1.07365 12 1PZ 1.01700 13 4 C 1S 1.10576 14 1PX 1.03952 15 1PY 0.99566 16 1PZ 0.99626 17 5 C 1S 1.10576 18 1PX 1.03952 19 1PY 0.99566 20 1PZ 0.99626 21 6 C 1S 1.10637 22 1PX 0.97273 23 1PY 1.07365 24 1PZ 1.01700 25 7 C 1S 1.14662 26 1PX 1.15810 27 1PY 1.23304 28 1PZ 1.25923 29 8 C 1S 1.14662 30 1PX 1.15809 31 1PY 1.23304 32 1PZ 1.25921 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77289 38 14 H 1S 0.77289 39 15 H 1S 0.77290 40 16 H 1S 0.77290 41 17 S 1S 1.21583 42 1PX 0.65779 43 1PY 0.67450 44 1PZ 0.63878 45 1D 0 0.12832 46 1D+1 0.09428 47 1D-1 0.05866 48 1D+2 0.01416 49 1D-2 0.07361 50 18 O 1S 1.87846 51 1PX 1.72632 52 1PY 1.83949 53 1PZ 1.47987 54 19 O 1S 1.87846 55 1PX 1.72621 56 1PY 1.83949 57 1PZ 1.47998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.796996 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842469 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772887 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772902 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555937 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924137 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924138 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796996 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227113 15 H 0.227097 16 H 0.227098 17 S 2.444063 18 O -0.924137 19 O -0.924138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342769 8 C -0.342769 17 S 2.444063 18 O -0.924137 19 O -0.924138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419018992D+02 E-N=-6.097276888751D+02 KE=-3.445552817162D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177894 -1.007742 2 O -1.119274 -1.081575 3 O -1.044680 -0.846507 4 O -1.031680 -0.985966 5 O -0.998120 -1.003141 6 O -0.914574 -0.917565 7 O -0.892850 -0.861558 8 O -0.793021 -0.778367 9 O -0.760643 -0.732080 10 O -0.722748 -0.650914 11 O -0.645343 -0.624191 12 O -0.598435 -0.585386 13 O -0.595667 -0.562469 14 O -0.595335 -0.506897 15 O -0.555561 -0.498931 16 O -0.548507 -0.543507 17 O -0.539027 -0.473859 18 O -0.534165 -0.487159 19 O -0.523559 -0.436586 20 O -0.522525 -0.393926 21 O -0.480316 -0.458397 22 O -0.476065 -0.442128 23 O -0.459262 -0.434128 24 O -0.433017 -0.302726 25 O -0.428167 -0.264084 26 O -0.421124 -0.258095 27 O -0.406528 -0.303797 28 O -0.372842 -0.395691 29 O -0.361006 -0.390392 30 V -0.007544 -0.287269 31 V -0.007445 -0.285231 32 V 0.024028 -0.191631 33 V 0.076920 -0.243519 34 V 0.096707 -0.192175 35 V 0.107065 -0.157537 36 V 0.122452 -0.172398 37 V 0.133508 -0.123870 38 V 0.138720 -0.114749 39 V 0.145479 -0.223907 40 V 0.159419 -0.193436 41 V 0.162875 -0.174934 42 V 0.164828 -0.184040 43 V 0.169576 -0.270395 44 V 0.172264 -0.200776 45 V 0.177194 -0.212236 46 V 0.187929 -0.248238 47 V 0.197843 -0.259657 48 V 0.204090 -0.266012 49 V 0.206665 -0.257952 50 V 0.209456 -0.234397 51 V 0.211511 -0.228994 52 V 0.214948 -0.200602 53 V 0.322139 -0.117602 54 V 0.327230 -0.116752 55 V 0.329528 -0.111675 56 V 0.345278 -0.076494 57 V 0.361990 -0.039364 Total kinetic energy from orbitals=-3.445552817162D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Chelotropic product PM6 optimisation ex 3 jjr115||0,1|C,-3. 2363584345,-1.4906683633,-0.0000135388|C,-1.8166166063,-1.4907125581,- 0.000056417|C,-1.1175834568,-0.2859432455,0.0000588593|C,-1.8286915895 ,0.9231844966,0.0002204716|C,-3.2241542778,0.9232239231,0.0002658389|C ,-3.9353296288,-0.2858647976,0.0001484757|C,-3.8763320869,-2.836827108 8,-0.0001570931|C,-1.1767277401,-2.836898443,-0.0002228853|H,-0.029071 2001,-0.2803282635,0.0000241362|H,-1.2835655798,1.8664760819,0.0003109 809|H,-3.7692279178,1.8665454307,0.0003931611|H,-5.0238410487,-0.28018 75223,0.0001835155|H,-4.5459597439,-2.9713106271,-0.8751423582|H,-4.54 58978205,-2.9715345117,0.8748394884|H,-0.5071753477,-2.9714854676,-0.8 752321507|H,-0.5071816344,-2.971690774,0.8747619546|S,-2.526629299,-3. 9968000941,-0.0003575721|O,-2.5266804529,-4.7324511578,-1.2457675577|O ,-2.5266086445,-4.7328103279,1.2448404007||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.1016444|RMSD=5.076e-009|RMSF=8.601e-005|Dipole=-0.000096 6,2.1954138,0.0002955|PG=C01 [X(C8H8O2S1)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:37:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" ------------------------------------------------ Chelotropic product PM6 optimisation ex 3 jjr115 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2363584345,-1.4906683633,-0.0000135388 C,0,-1.8166166063,-1.4907125581,-0.000056417 C,0,-1.1175834568,-0.2859432455,0.0000588593 C,0,-1.8286915895,0.9231844966,0.0002204716 C,0,-3.2241542778,0.9232239231,0.0002658389 C,0,-3.9353296288,-0.2858647976,0.0001484757 C,0,-3.8763320869,-2.8368271088,-0.0001570931 C,0,-1.1767277401,-2.836898443,-0.0002228853 H,0,-0.0290712001,-0.2803282635,0.0000241362 H,0,-1.2835655798,1.8664760819,0.0003109809 H,0,-3.7692279178,1.8665454307,0.0003931611 H,0,-5.0238410487,-0.2801875223,0.0001835155 H,0,-4.5459597439,-2.9713106271,-0.8751423582 H,0,-4.5458978205,-2.9715345117,0.8748394884 H,0,-0.5071753477,-2.9714854676,-0.8752321507 H,0,-0.5071816344,-2.971690774,0.8747619546 S,0,-2.526629299,-3.9968000941,-0.0003575721 O,0,-2.5266804529,-4.7324511578,-1.2457675577 O,0,-2.5266086445,-4.7328103279,1.2448404007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.11 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.7797 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.7798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1214 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4251 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4163 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4188 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4621 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.516 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.462 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.516 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.416 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4192 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.6241 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 111.6245 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 105.2499 calculate D2E/DX2 analytically ! ! A22 A(13,7,14) 104.0511 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 112.2385 calculate D2E/DX2 analytically ! ! A24 A(14,7,17) 112.2388 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 111.6267 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 111.626 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 105.2474 calculate D2E/DX2 analytically ! ! A28 A(15,8,16) 104.0537 calculate D2E/DX2 analytically ! ! A29 A(15,8,17) 112.2368 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 112.2364 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 98.6525 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.3637 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.364 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 109.3626 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 109.3622 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8436 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -122.0094 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 122.0087 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 57.9904 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -57.9916 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9991 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,15) 122.0081 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -122.004 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0016 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,15) -57.9921 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) 57.9958 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9986 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0014 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -114.1375 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 114.14 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) 121.6113 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 7.4724 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -124.25 calculate D2E/DX2 analytically ! ! D43 D(14,7,17,8) -121.6092 calculate D2E/DX2 analytically ! ! D44 D(14,7,17,18) 124.2519 calculate D2E/DX2 analytically ! ! D45 D(14,7,17,19) -7.4705 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0017 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 114.1381 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -114.1418 calculate D2E/DX2 analytically ! ! D49 D(15,8,17,7) -121.6122 calculate D2E/DX2 analytically ! ! D50 D(15,8,17,18) -7.4724 calculate D2E/DX2 analytically ! ! D51 D(15,8,17,19) 124.2477 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) 121.6076 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -124.2526 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 7.4676 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 -3.236358 -1.490668 -0.000014 2 6 0 -1.816617 -1.490713 -0.000056 3 6 0 -1.117583 -0.285943 0.000059 4 6 0 -1.828692 0.923184 0.000220 5 6 0 -3.224154 0.923224 0.000266 6 6 0 -3.935330 -0.285865 0.000148 7 6 0 -3.876332 -2.836827 -0.000157 8 6 0 -1.176728 -2.836898 -0.000223 9 1 0 -0.029071 -0.280328 0.000024 10 1 0 -1.283566 1.866476 0.000311 11 1 0 -3.769228 1.866545 0.000393 12 1 0 -5.023841 -0.280188 0.000184 13 1 0 -4.545960 -2.971311 -0.875142 14 1 0 -4.545898 -2.971535 0.874839 15 1 0 -0.507175 -2.971485 -0.875232 16 1 0 -0.507182 -2.971691 0.874762 17 16 0 -2.526629 -3.996800 -0.000358 18 8 0 -2.526680 -4.732451 -1.245768 19 8 0 -2.526609 -4.732810 1.244840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437328 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817746 2.428935 1.402735 7 C 1.490540 2.460580 3.757353 4.281416 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158784 1.088527 2.164966 3.414249 10 H 3.883789 3.399244 2.158810 1.089478 2.157686 11 H 3.399240 3.883796 3.415322 2.157687 1.089477 12 H 2.158786 3.428069 3.906262 3.414247 2.164965 13 H 2.161760 3.226029 4.441952 4.828757 4.204867 14 H 2.161765 3.226027 4.441957 4.828768 4.204881 15 H 3.226030 2.161772 2.889787 4.204911 4.828792 16 H 3.225998 2.161764 2.889799 4.204910 4.828773 17 S 2.604690 2.604725 3.969366 4.969242 4.969223 18 O 3.544672 3.544694 4.827947 5.833171 5.833158 19 O 3.544699 3.544722 4.827987 5.833219 5.833203 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906262 4.619210 2.802350 0.000000 10 H 3.415322 5.370614 4.704588 2.486468 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485662 12 H 1.088526 2.802353 4.619205 4.994770 4.312520 13 H 2.889744 1.109994 3.483572 5.330064 5.900323 14 H 2.889758 1.109993 3.483557 5.330067 5.900335 15 H 4.441969 3.483548 1.109980 2.870015 4.977472 16 H 4.441937 3.483511 1.109982 2.870050 4.977479 17 S 3.969317 1.779673 1.779777 4.477718 5.993598 18 O 4.827912 2.639412 2.639484 5.254660 6.829633 19 O 4.827948 2.639417 2.639478 5.254699 6.829685 11 12 13 14 15 11 H 0.000000 12 H 2.486467 0.000000 13 H 4.977422 2.869967 0.000000 14 H 4.977438 2.869983 1.749982 0.000000 15 H 5.900360 5.330076 4.038784 4.401594 0.000000 16 H 5.900339 5.330037 4.401579 4.038716 1.749994 17 S 5.993569 4.477642 2.427874 2.427877 2.427935 18 O 6.829612 5.254603 2.704897 3.416876 2.704939 19 O 6.829659 5.254635 3.416868 2.704907 3.416882 16 17 18 19 16 H 0.000000 17 S 2.427932 0.000000 18 O 3.416914 1.446454 0.000000 19 O 2.704919 1.446454 2.490608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698703 -0.709854 -0.000118 2 6 0 0.698721 0.709887 -0.000075 3 6 0 1.903522 1.408868 -0.000190 4 6 0 3.112618 0.697706 -0.000352 5 6 0 3.112596 -0.697756 -0.000397 6 6 0 1.903476 -1.408879 -0.000280 7 6 0 -0.647484 -1.349769 0.000026 8 6 0 -0.647436 1.349836 0.000092 9 1 0 1.909184 2.497380 -0.000155 10 1 0 4.055934 1.242791 -0.000442 11 1 0 4.055894 -1.242872 -0.000524 12 1 0 1.909105 -2.497390 -0.000315 13 1 0 -0.781997 -2.019391 0.875011 14 1 0 -0.782221 -2.019329 -0.874971 15 1 0 -0.781994 2.019394 0.875101 16 1 0 -0.782199 2.019388 -0.874893 17 16 0 -1.807397 -0.000015 0.000226 18 8 0 -2.543048 -0.000034 1.245636 19 8 0 -2.543408 0.000038 -1.244972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273631 0.6757934 0.5999260 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320357690761 -1.341430313733 -0.000222171771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.320392215029 1.341492922090 -0.000141143543 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 3.597134386112 2.662373964163 -0.000358984284 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 5.881995553153 1.318473814226 -0.000664387220 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 5.881954036659 -1.318568495981 -0.000750119000 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 3.597048357826 -2.662394614248 -0.000528334751 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223566875836 -2.550693325438 0.000049106665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.223477227202 2.550819558307 0.000173435861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.607835665519 4.719363552747 -0.000293367128 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 H10 Shell 10 S 6 bf 34 - 34 7.664603634038 2.348534252360 -0.000835425041 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 H11 Shell 11 S 6 bf 35 - 35 7.664528021039 -2.348686826488 -0.000990723191 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 H12 Shell 12 S 6 bf 36 - 36 3.607686352167 -4.719383560403 -0.000594550432 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 -1.477759568786 -3.816095025652 1.653531627950 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 -1.478182644309 -3.815977988804 -1.653454799599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.477754176398 3.816101400119 1.653701311299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.478142149747 3.816089537020 -1.653308282039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.415485920442 -0.000028255279 0.000427957116 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -4.805664963029 -0.000063758605 2.353911753033 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.806343690152 0.000071969510 -2.352655192711 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419018992 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic product PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644419554 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9970 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=2.39D-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=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 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 -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 1 1 C 1S 0.19687 0.37312 0.00000 -0.23075 0.28959 2 1PX -0.06145 0.09870 0.00000 0.17681 0.02743 3 1PY 0.04068 0.06805 0.00000 -0.04595 -0.20383 4 1PZ 0.00001 -0.00001 -0.01280 -0.00002 -0.00001 5 2 C 1S 0.19686 0.37311 0.00000 -0.23071 -0.28966 6 1PX -0.06145 0.09870 0.00000 0.17680 -0.02742 7 1PY -0.04069 -0.06806 0.00000 0.04597 -0.20381 8 1PZ 0.00001 -0.00001 -0.01280 -0.00002 0.00000 9 3 C 1S 0.06658 0.33447 0.00000 0.13746 -0.38396 10 1PX -0.03213 -0.01618 0.00000 0.14983 0.05698 11 1PY -0.02931 -0.13001 0.00000 -0.04882 0.00716 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 13 4 C 1S 0.03553 0.31608 0.00001 0.35831 -0.15470 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07827 15 1PY -0.00802 -0.06040 0.00000 -0.07530 -0.11329 16 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 17 5 C 1S 0.03553 0.31608 0.00001 0.35830 0.15477 18 1PX -0.02225 -0.11101 0.00000 -0.02768 -0.07827 19 1PY 0.00802 0.06040 0.00000 0.07531 -0.11327 20 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00001 21 6 C 1S 0.06658 0.33447 0.00000 0.13742 0.38397 22 1PX -0.03213 -0.01618 0.00000 0.14985 -0.05694 23 1PY 0.02931 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 0.00001 25 7 C 1S 0.24838 0.08765 0.00000 -0.28054 0.30520 26 1PX -0.03796 0.09855 -0.00001 -0.07429 0.07717 27 1PY 0.10554 0.02288 0.00000 -0.06474 -0.02095 28 1PZ 0.00001 -0.00001 -0.05003 0.00001 -0.00001 29 8 C 1S 0.24834 0.08765 0.00000 -0.28047 -0.30524 30 1PX -0.03795 0.09854 -0.00001 -0.07428 -0.07719 31 1PY -0.10553 -0.02288 0.00000 0.06474 -0.02092 32 1PZ 0.00000 -0.00001 -0.05002 0.00001 0.00001 33 9 H 1S 0.01986 0.09573 0.00000 0.03821 -0.17237 34 10 H 1S 0.00700 0.08881 0.00000 0.13349 -0.06541 35 11 H 1S 0.00700 0.08881 0.00000 0.13348 0.06544 36 12 H 1S 0.01987 0.09574 0.00000 0.03819 0.17238 37 13 H 1S 0.08544 0.02944 -0.02106 -0.09924 0.13856 38 14 H 1S 0.08544 0.02944 0.02106 -0.09924 0.13856 39 15 H 1S 0.08542 0.02944 -0.02105 -0.09921 -0.13857 40 16 H 1S 0.08542 0.02944 0.02106 -0.09921 -0.13857 41 17 S 1S 0.62042 -0.17455 0.00000 0.05176 0.00000 42 1PX -0.05353 0.13031 -0.00007 -0.25449 0.00000 43 1PY -0.00001 0.00000 0.00001 0.00002 -0.12063 44 1PZ 0.00001 -0.00002 -0.45509 0.00004 -0.00001 45 1D 0 0.04024 -0.02975 -0.00002 0.04988 0.00000 46 1D+1 0.00001 -0.00001 0.10000 0.00001 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.01769 -0.00609 0.00001 0.01161 0.00000 49 1D-2 -0.00001 0.00000 0.00000 0.00000 -0.01982 50 18 O 1S 0.32687 -0.17506 -0.58721 0.24986 0.00000 51 1PX 0.12042 -0.03544 -0.13610 0.01073 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00001 -0.02790 53 1PZ -0.20534 0.09331 0.15667 -0.09954 0.00000 54 19 O 1S 0.32687 -0.17506 0.58721 0.24985 0.00000 55 1PX 0.12048 -0.03547 0.13615 0.01076 0.00000 56 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02790 57 1PZ 0.20530 -0.09330 0.15664 0.09954 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 1 1 C 1S 0.05227 -0.22484 -0.20030 0.24562 -0.06340 2 1PX -0.17201 -0.19151 0.07540 0.09779 0.11084 3 1PY -0.03497 -0.05652 -0.31932 -0.15741 0.09842 4 1PZ 0.00002 0.00002 -0.00002 -0.00002 -0.00001 5 2 C 1S -0.05241 -0.22478 -0.20026 -0.24564 -0.06345 6 1PX 0.17195 -0.19159 0.07540 -0.09783 0.11080 7 1PY -0.03494 0.05657 0.31934 -0.15736 -0.09845 8 1PZ -0.00002 0.00002 0.00000 0.00001 -0.00001 9 3 C 1S 0.29576 -0.16100 0.30726 -0.07704 0.08785 10 1PX 0.13184 0.17524 0.02075 0.32337 0.06191 11 1PY -0.00993 0.02233 0.18924 0.00595 -0.02917 12 1PZ -0.00002 -0.00002 0.00000 -0.00004 -0.00001 13 4 C 1S 0.24111 0.32271 -0.09256 0.28174 -0.06357 14 1PX -0.06915 0.14483 -0.11892 0.05297 -0.14098 15 1PY 0.16972 -0.12264 0.19264 0.18948 0.07432 16 1PZ 0.00001 -0.00002 0.00002 0.00000 0.00002 17 5 C 1S -0.24094 0.32283 -0.09253 -0.28173 -0.06362 18 1PX 0.06921 0.14481 -0.11893 -0.05294 -0.14100 19 1PY 0.16977 0.12255 -0.19265 0.18948 -0.07428 20 1PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 21 6 C 1S -0.29581 -0.16088 0.30726 0.07704 0.08788 22 1PX -0.13174 0.17532 0.02078 -0.32337 0.06185 23 1PY -0.00994 -0.02233 -0.18925 0.00593 0.02917 24 1PZ 0.00002 -0.00002 -0.00001 0.00004 -0.00001 25 7 C 1S 0.38426 0.24458 0.16189 -0.17533 -0.14986 26 1PX -0.02070 -0.09930 -0.06454 0.21003 -0.18799 27 1PY -0.02815 0.01704 -0.16517 0.04851 0.22166 28 1PZ 0.00000 0.00001 0.00000 -0.00002 0.00003 29 8 C 1S -0.38418 0.24476 0.16190 0.17539 -0.14982 30 1PX 0.02064 -0.09929 -0.06451 -0.20999 -0.18800 31 1PY -0.02814 -0.01702 0.16516 0.04856 -0.22160 32 1PZ 0.00000 0.00001 0.00001 0.00002 0.00002 33 9 H 1S 0.12772 -0.05774 0.25062 -0.02943 0.02046 34 10 H 1S 0.12172 0.18144 -0.04447 0.21195 -0.08161 35 11 H 1S -0.12163 0.18151 -0.04445 -0.21193 -0.08166 36 12 H 1S -0.12774 -0.05769 0.25063 0.02945 0.02047 37 13 H 1S 0.17972 0.10672 0.13444 -0.11079 -0.13511 38 14 H 1S 0.17972 0.10672 0.13444 -0.11080 -0.13511 39 15 H 1S -0.17968 0.10682 0.13444 0.11084 -0.13506 40 16 H 1S -0.17968 0.10682 0.13444 0.11084 -0.13506 41 17 S 1S 0.00003 0.12759 0.02468 -0.00003 0.39216 42 1PX 0.00006 0.20990 0.00839 -0.00001 0.12886 43 1PY -0.20766 0.00004 -0.00001 0.20991 0.00001 44 1PZ -0.00001 -0.00003 0.00000 0.00001 -0.00002 45 1D 0 -0.00001 -0.04120 -0.00724 0.00000 -0.01802 46 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 -0.00001 -0.02026 -0.01691 0.00000 -0.00974 49 1D-2 -0.03247 0.00000 0.00000 0.02232 0.00000 50 18 O 1S -0.00006 -0.22327 -0.05095 0.00003 -0.38925 51 1PX 0.00001 0.03443 0.00708 -0.00001 0.13484 52 1PY -0.05633 0.00001 0.00000 0.08288 0.00001 53 1PZ 0.00001 0.03048 -0.00387 0.00001 -0.16299 54 19 O 1S -0.00006 -0.22328 -0.05095 0.00003 -0.38925 55 1PX 0.00001 0.03442 0.00708 -0.00001 0.13489 56 1PY -0.05633 0.00001 0.00000 0.08288 0.00000 57 1PZ -0.00001 -0.03049 0.00386 -0.00001 0.16295 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 1 1 C 1S -0.06700 0.18957 0.00015 -0.09018 0.10920 2 1PX 0.20891 -0.16501 0.00032 -0.14142 0.15256 3 1PY -0.02633 -0.08502 -0.00034 0.18000 -0.01099 4 1PZ -0.00003 0.00005 0.27413 0.00055 -0.00001 5 2 C 1S -0.06699 -0.18959 0.00019 -0.09017 -0.10919 6 1PX 0.20889 0.16499 0.00028 -0.14144 -0.15249 7 1PY 0.02632 -0.08503 0.00035 -0.17999 -0.01092 8 1PZ -0.00002 0.00001 0.27410 0.00053 0.00000 9 3 C 1S -0.07109 0.18965 -0.00008 0.02945 -0.02297 10 1PX -0.06008 -0.00752 -0.00062 0.33089 0.04605 11 1PY -0.29964 0.21545 0.00008 -0.06090 0.37239 12 1PZ 0.00000 0.00002 0.14020 0.00023 0.00000 13 4 C 1S -0.02054 -0.19512 0.00002 -0.00062 -0.05047 14 1PX -0.23825 -0.16070 0.00063 -0.31847 0.12739 15 1PY -0.24098 -0.10150 -0.00029 0.15407 0.00216 16 1PZ 0.00002 0.00002 0.08116 0.00020 -0.00002 17 5 C 1S -0.02055 0.19512 -0.00002 -0.00065 0.05046 18 1PX -0.23826 0.16063 0.00060 -0.31849 -0.12732 19 1PY 0.24100 -0.10151 0.00031 -0.15404 0.00222 20 1PZ 0.00004 -0.00001 0.08116 0.00019 0.00002 21 6 C 1S -0.07107 -0.18964 -0.00004 0.02948 0.02298 22 1PX -0.06008 0.00757 -0.00062 0.33089 -0.04614 23 1PY 0.29964 0.21548 -0.00014 0.06087 0.37238 24 1PZ 0.00002 0.00002 0.14021 0.00023 0.00002 25 7 C 1S 0.09127 0.03135 -0.00012 0.05934 -0.02797 26 1PX -0.15565 0.31268 0.00017 -0.07531 -0.16514 27 1PY -0.23939 0.08053 -0.00026 0.12280 0.22433 28 1PZ 0.00001 0.00001 0.45639 0.00089 0.00008 29 8 C 1S 0.09128 -0.03133 -0.00011 0.05934 0.02797 30 1PX -0.15563 -0.31268 0.00023 -0.07527 0.16509 31 1PY 0.23938 0.08052 0.00022 -0.12276 0.22428 32 1PZ 0.00002 0.00010 0.45629 0.00087 -0.00007 33 9 H 1S -0.22660 0.24483 0.00002 -0.02658 0.25619 34 10 H 1S -0.22358 -0.22932 0.00028 -0.13596 0.05273 35 11 H 1S -0.22359 0.22928 0.00023 -0.13600 -0.05271 36 12 H 1S -0.22660 -0.24485 0.00008 -0.02655 -0.25618 37 13 H 1S 0.14231 -0.04355 0.22779 -0.01188 -0.08978 38 14 H 1S 0.14232 -0.04359 -0.22773 -0.01275 -0.08983 39 15 H 1S 0.14232 0.04361 0.22773 -0.01187 0.08976 40 16 H 1S 0.14232 0.04355 -0.22770 -0.01273 0.08980 41 17 S 1S 0.00390 0.00000 0.00018 -0.09684 0.00000 42 1PX -0.05862 0.00001 -0.00040 0.22278 0.00004 43 1PY -0.00001 0.22112 -0.00003 -0.00003 -0.34385 44 1PZ 0.00001 0.00002 0.16722 0.00029 -0.00001 45 1D 0 -0.00335 0.00000 0.00003 -0.01830 0.00000 46 1D+1 0.00000 0.00000 0.02432 0.00004 0.00000 47 1D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 48 1D+2 -0.02080 0.00000 0.00004 -0.01946 0.00000 49 1D-2 0.00000 -0.00587 0.00000 0.00000 -0.00290 50 18 O 1S -0.04984 -0.00002 -0.18838 0.21641 0.00003 51 1PX -0.00502 0.00002 0.17047 -0.00424 0.00001 52 1PY -0.00001 0.16415 -0.00003 -0.00003 -0.28738 53 1PZ -0.03611 0.00000 -0.08985 0.28197 0.00004 54 19 O 1S -0.04984 0.00002 0.18756 0.21712 0.00003 55 1PX -0.00501 -0.00001 -0.17048 -0.00498 0.00000 56 1PY -0.00001 0.16415 0.00000 -0.00001 -0.28737 57 1PZ 0.03612 -0.00001 -0.08873 -0.28231 -0.00006 16 17 18 19 20 O O O O O Eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 1 1 C 1S 0.00001 0.06424 0.04973 -0.00445 0.00000 2 1PX 0.00001 0.03068 -0.21018 -0.29185 -0.00009 3 1PY 0.00001 0.32014 -0.02252 -0.10370 -0.00004 4 1PZ -0.12912 0.00001 0.00002 -0.00004 0.19567 5 2 C 1S -0.00001 0.06426 -0.04965 -0.00449 0.00000 6 1PX -0.00001 0.03041 0.21039 -0.29177 -0.00009 7 1PY 0.00000 -0.32012 -0.02291 0.10370 0.00003 8 1PZ 0.12921 -0.00001 -0.00002 -0.00004 0.19565 9 3 C 1S -0.00001 -0.03619 0.03174 -0.01230 -0.00001 10 1PX 0.00001 0.17931 0.01557 0.17120 0.00008 11 1PY 0.00004 -0.05035 -0.28820 0.01817 0.00000 12 1PZ 0.07028 -0.00002 -0.00001 -0.00008 0.15905 13 4 C 1S 0.00000 -0.02244 0.01845 0.04691 0.00002 14 1PX 0.00002 0.05645 -0.16722 -0.23344 -0.00007 15 1PY 0.00000 0.36959 -0.01397 -0.09732 -0.00004 16 1PZ 0.02318 0.00001 0.00002 -0.00003 0.13622 17 5 C 1S 0.00000 -0.02240 -0.01850 0.04690 0.00002 18 1PX -0.00003 0.05625 0.16743 -0.23338 -0.00007 19 1PY 0.00000 -0.36958 -0.01441 0.09732 0.00003 20 1PZ -0.02314 -0.00002 -0.00002 -0.00002 0.13622 21 6 C 1S 0.00001 -0.03616 -0.03177 -0.01231 0.00000 22 1PX -0.00001 0.17930 -0.01551 0.17119 0.00008 23 1PY 0.00005 0.05073 -0.28813 -0.01825 -0.00001 24 1PZ -0.07023 -0.00002 -0.00001 -0.00008 0.15907 25 7 C 1S 0.00000 0.01603 0.00628 0.00771 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55 1PX 1.72621 56 1PY 1.83949 57 1PZ 1.47998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772887 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772902 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555937 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924137 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924138 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796996 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227113 15 H 0.227097 16 H 0.227098 17 S 2.444063 18 O -0.924137 19 O -0.924138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342769 8 C -0.342769 17 S 2.444063 18 O -0.924137 19 O -0.924138 APT charges: 1 1 C 0.135285 2 C 0.135287 3 C -0.190288 4 C -0.187293 5 C -0.187324 6 C -0.190270 7 C -1.152421 8 C -1.152337 9 H 0.187801 10 H 0.190332 11 H 0.190333 12 H 0.187798 13 H 0.271814 14 H 0.271812 15 H 0.271792 16 H 0.271790 17 S 3.461212 18 O -1.257619 19 O -1.257619 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135285 2 C 0.135287 3 C -0.002486 4 C 0.003039 5 C 0.003009 6 C -0.002472 7 C -0.608796 8 C -0.608755 17 S 3.461212 18 O -1.257619 19 O -1.257619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0008 Tot= 5.5802 N-N= 3.409419018992D+02 E-N=-6.097276888921D+02 KE=-3.445552816677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177894 -1.007742 2 O -1.119274 -1.081575 3 O -1.044680 -0.846507 4 O -1.031680 -0.985966 5 O -0.998120 -1.003141 6 O -0.914574 -0.917565 7 O -0.892850 -0.861558 8 O -0.793021 -0.778367 9 O -0.760643 -0.732080 10 O -0.722748 -0.650914 11 O -0.645343 -0.624191 12 O -0.598435 -0.585386 13 O -0.595667 -0.562469 14 O -0.595335 -0.506897 15 O -0.555561 -0.498931 16 O -0.548507 -0.543507 17 O -0.539027 -0.473859 18 O -0.534165 -0.487159 19 O -0.523559 -0.436586 20 O -0.522525 -0.393926 21 O -0.480316 -0.458397 22 O -0.476065 -0.442128 23 O -0.459262 -0.434128 24 O -0.433017 -0.302726 25 O -0.428167 -0.264084 26 O -0.421124 -0.258095 27 O -0.406528 -0.303797 28 O -0.372842 -0.395691 29 O -0.361006 -0.390392 30 V -0.007544 -0.287269 31 V -0.007445 -0.285231 32 V 0.024028 -0.191631 33 V 0.076920 -0.243519 34 V 0.096707 -0.192175 35 V 0.107065 -0.157537 36 V 0.122452 -0.172398 37 V 0.133508 -0.123870 38 V 0.138720 -0.114749 39 V 0.145479 -0.223907 40 V 0.159419 -0.193436 41 V 0.162875 -0.174934 42 V 0.164828 -0.184040 43 V 0.169576 -0.270395 44 V 0.172264 -0.200776 45 V 0.177194 -0.212236 46 V 0.187929 -0.248238 47 V 0.197843 -0.259657 48 V 0.204090 -0.266012 49 V 0.206665 -0.257952 50 V 0.209456 -0.234397 51 V 0.211511 -0.228994 52 V 0.214948 -0.200602 53 V 0.322139 -0.117602 54 V 0.327230 -0.116752 55 V 0.329528 -0.111675 56 V 0.345278 -0.076494 57 V 0.361990 -0.039364 Total kinetic energy from orbitals=-3.445552816677D+01 Exact polarizability: 112.898 0.001 89.476 -0.008 0.001 42.426 Approx polarizability: 83.539 0.001 79.048 -0.005 0.001 32.951 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 --- -0.1338 -0.0331 -0.0094 3.3900 5.2032 7.4083 Low frequencies --- 51.9504 127.9486 230.8948 Diagonal vibrational polarizability: 47.8053933 41.0322193 107.6634488 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 -- 51.9501 127.9485 230.8948 Red. masses -- 5.0515 3.8516 3.5094 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7771 0.0000 12.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 15 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 16 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4769 298.7532 299.3518 Red. masses -- 3.2576 10.8252 5.8793 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0903 20.9586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 -0.03 -0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 15 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 16 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 325.0311 403.9692 450.0479 Red. masses -- 2.6802 2.5567 6.7343 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9629 14.1944 151.1658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 -0.01 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 15 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 16 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 455.2796 495.9047 535.1534 Red. masses -- 2.3522 12.6060 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6558 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 14 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 15 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 16 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9213 638.1507 796.7937 Red. masses -- 6.5187 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0119 0.0000 43.7076 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 15 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 17 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.5916 824.5891 849.8781 Red. masses -- 4.5387 5.8586 6.3809 Frc consts -- 1.7012 2.3471 2.7155 IR Inten -- 38.4725 12.0195 198.8469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 15 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 16 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 17 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 18 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.7858 884.6584 900.2498 Red. masses -- 1.4871 2.9424 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6399 61.7107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 15 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 16 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 17 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.3878 956.6092 983.7609 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9402 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 15 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 16 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.5071 1035.9855 1052.3219 Red. masses -- 15.6370 1.2138 1.1911 Frc consts -- 9.7458 0.7676 0.7771 IR Inten -- 439.1707 93.2235 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 -0.11 -0.07 -0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 14 1 -0.11 -0.07 0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 15 1 -0.11 0.07 -0.05 0.48 0.00 0.05 0.49 0.02 0.04 16 1 -0.11 0.07 0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 17 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 18 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.5718 1136.7777 1146.3787 Red. masses -- 3.4614 1.4848 1.5253 Frc consts -- 2.3637 1.1305 1.1811 IR Inten -- 76.2352 15.7720 7.7190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.48 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.32 0.00 -0.11 0.39 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.39 0.00 0.27 0.48 0.00 12 1 -0.48 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 -0.01 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 -0.01 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 15 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 16 1 -0.01 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 17 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.6367 1204.2389 1209.0699 Red. masses -- 6.3939 1.1299 1.1619 Frc consts -- 5.2957 0.9654 1.0007 IR Inten -- 627.6706 131.4945 29.3238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.11 0.01 0.00 13 1 -0.33 0.26 0.09 -0.18 0.34 0.26 -0.19 0.35 0.27 14 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 -0.19 0.35 -0.27 15 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 -0.19 -0.35 0.27 16 1 0.33 0.26 0.09 0.18 0.34 0.26 -0.19 -0.35 -0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.1743 1232.5645 1246.1572 Red. masses -- 1.1983 1.2307 1.3671 Frc consts -- 1.0494 1.1016 1.2508 IR Inten -- 55.0232 116.5677 295.9662 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.04 0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.20 0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.04 -0.04 0.00 13 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 0.40 0.09 0.15 14 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 0.40 0.09 -0.15 15 1 0.40 -0.14 0.18 0.14 -0.15 0.16 0.40 -0.09 0.15 16 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 0.40 -0.09 -0.15 17 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.1490 1288.7167 1374.6551 Red. masses -- 1.9373 1.5775 3.9632 Frc consts -- 1.8011 1.5436 4.4125 IR Inten -- 51.8791 0.2370 57.7258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 15 1 -0.02 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 16 1 -0.02 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 17 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1497.8056 1518.6018 1642.2201 Red. masses -- 5.1410 5.6006 10.3244 Frc consts -- 6.7953 7.6097 16.4050 IR Inten -- 6.1573 78.3304 0.8589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 15 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 16 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.4511 2657.5028 2658.8054 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4332 4.5107 4.5205 IR Inten -- 2.6807 0.0455 326.0839 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 8 6 0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 -0.07 -0.32 0.37 14 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 0.07 0.32 0.37 15 1 -0.03 -0.02 0.03 -0.07 0.32 0.37 -0.07 0.32 0.38 16 1 -0.03 -0.02 -0.03 0.07 -0.32 0.37 0.07 -0.32 0.38 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2739.9321 2745.2802 2746.9811 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6766 4.7530 IR Inten -- 265.5222 24.1835 4.6891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 -0.01 0.01 0.00 -0.55 0.32 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 -0.29 0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 14 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 15 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 0.01 -0.05 -0.07 16 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 0.01 -0.05 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.5854 2758.0184 2767.3005 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3050 331.7529 82.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 15 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 16 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.080702670.551563008.27292 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 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) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52736 0.67579 0.59993 Zero-point vibrational energy 357590.9 (Joules/Mol) 85.46627 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.74 184.09 332.21 379.08 429.84 (Kelvin) 430.70 467.65 581.22 647.52 655.05 713.50 769.97 844.45 918.16 1146.41 1147.55 1186.40 1222.78 1258.62 1272.82 1295.26 1314.16 1376.35 1415.41 1479.79 1490.55 1514.05 1548.94 1635.57 1649.38 1705.86 1732.63 1739.58 1754.12 1773.38 1792.94 1807.32 1854.17 1977.82 2155.01 2184.93 2362.79 2389.02 3823.55 3825.42 3942.15 3949.84 3952.29 3961.79 3968.17 3981.52 Zero-point correction= 0.136199 (Hartree/Particle) Thermal correction to Energy= 0.145229 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= 0.000005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.032 22.314 Vibration 1 0.596 1.977 4.742 Vibration 2 0.611 1.925 2.977 Vibration 3 0.653 1.794 1.872 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 1.625 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175653D-46 -46.755343 -107.658157 Total V=0 0.779461D+16 15.891794 36.592208 Vib (Bot) 0.239311D-60 -60.621037 -139.585095 Vib (Bot) 1 0.397849D+01 0.599719 1.380903 Vib (Bot) 2 0.159415D+01 0.202530 0.466342 Vib (Bot) 3 0.852688D+00 -0.069210 -0.159362 Vib (Bot) 4 0.735919D+00 -0.133170 -0.306635 Vib (Bot) 5 0.637014D+00 -0.195851 -0.450963 Vib (Bot) 6 0.635527D+00 -0.196866 -0.453301 Vib (Bot) 7 0.576604D+00 -0.239123 -0.550600 Vib (Bot) 8 0.439927D+00 -0.356619 -0.821146 Vib (Bot) 9 0.381027D+00 -0.419044 -0.964884 Vib (Bot) 10 0.375045D+00 -0.425916 -0.980709 Vib (Bot) 11 0.332623D+00 -0.478047 -1.100744 Vib (Bot) 12 0.297410D+00 -0.526644 -1.212643 Vib (Bot) 13 0.257828D+00 -0.588670 -1.355464 Vib (V=0) 0.106194D+03 2.026101 4.665270 Vib (V=0) 1 0.450979D+01 0.654156 1.506250 Vib (V=0) 2 0.217073D+01 0.336605 0.775061 Vib (V=0) 3 0.148847D+01 0.172741 0.397750 Vib (V=0) 4 0.138971D+01 0.142923 0.329093 Vib (V=0) 5 0.130981D+01 0.117207 0.269880 Vib (V=0) 6 0.130864D+01 0.116819 0.268986 Vib (V=0) 7 0.126320D+01 0.101472 0.233647 Vib (V=0) 8 0.116598D+01 0.066693 0.153566 Vib (V=0) 9 0.112863D+01 0.052554 0.121009 Vib (V=0) 10 0.112503D+01 0.051163 0.117807 Vib (V=0) 11 0.110053D+01 0.041603 0.095793 Vib (V=0) 12 0.108177D+01 0.034134 0.078596 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857391D+06 5.933179 13.661650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240328 -0.000109640 0.000000042 2 6 -0.000240316 -0.000106897 -0.000000033 3 6 0.000046581 0.000197189 0.000000045 4 6 0.000151012 -0.000121837 -0.000000038 5 6 -0.000151112 -0.000122003 0.000000052 6 6 -0.000046195 0.000197893 -0.000000012 7 6 0.000076774 -0.000156132 -0.000000526 8 6 -0.000110209 -0.000183751 0.000000534 9 1 -0.000045021 -0.000000161 0.000000031 10 1 -0.000034263 -0.000024750 -0.000000004 11 1 0.000034280 -0.000024707 -0.000000028 12 1 0.000044977 -0.000000302 -0.000000013 13 1 0.000041141 0.000084572 0.000002446 14 1 0.000041235 0.000084749 -0.000002070 15 1 -0.000039765 0.000085304 0.000001424 16 1 -0.000039528 0.000084956 -0.000001923 17 16 0.000030938 0.000023944 -0.000000005 18 8 -0.000000212 0.000045727 -0.000007476 19 8 -0.000000646 0.000045845 0.000007553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240328 RMS 0.000086013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247799 RMS 0.000046641 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 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01597 0.02132 0.02616 0.02739 0.02784 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05140 Eigenvalues --- 0.05979 0.06199 0.06596 0.07698 0.07735 Eigenvalues --- 0.08942 0.09139 0.10738 0.10892 0.10959 Eigenvalues --- 0.10968 0.14914 0.15374 0.15460 0.16229 Eigenvalues --- 0.16730 0.21584 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28304 0.28525 0.36952 0.39074 0.46340 Eigenvalues --- 0.46667 0.51548 0.52341 0.53816 0.54535 Eigenvalues --- 0.68753 Angle between quadratic step and forces= 41.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039702 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 0.00000 -0.00105 -0.00105 2.68187 R2 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R3 2.81671 -0.00009 0.00000 0.00003 0.00003 2.81674 R4 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R5 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R6 2.65078 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R7 2.05702 -0.00005 0.00000 -0.00019 -0.00019 2.05683 R8 2.63704 0.00005 0.00000 0.00062 0.00062 2.63767 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05702 -0.00004 0.00000 -0.00019 -0.00019 2.05683 R13 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R14 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R15 3.36309 -0.00009 0.00000 -0.00031 -0.00031 3.36278 R16 2.09756 -0.00004 0.00000 -0.00009 -0.00009 2.09747 R17 2.09756 -0.00004 0.00000 -0.00009 -0.00009 2.09747 R18 3.36329 -0.00013 0.00000 -0.00051 -0.00051 3.36278 R19 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 A1 2.09653 0.00002 0.00000 0.00017 0.00017 2.09669 A2 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A3 2.17211 -0.00002 0.00000 -0.00014 -0.00014 2.17197 A4 2.09651 0.00002 0.00000 0.00018 0.00018 2.09669 A5 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A6 2.17212 -0.00002 0.00000 -0.00015 -0.00015 2.17197 A7 2.08421 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A8 2.10170 0.00002 0.00000 -0.00012 -0.00012 2.10158 A9 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A10 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A11 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A12 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A13 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A14 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A15 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A16 2.08420 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A17 2.10171 0.00002 0.00000 -0.00013 -0.00013 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 1.94821 -0.00006 0.00000 -0.00089 -0.00089 1.94732 A20 1.94822 -0.00006 0.00000 -0.00090 -0.00090 1.94732 A21 1.83696 0.00004 0.00000 0.00012 0.00012 1.83707 A22 1.81603 0.00002 0.00000 0.00070 0.00070 1.81673 A23 1.95893 0.00003 0.00000 0.00046 0.00046 1.95940 A24 1.95894 0.00003 0.00000 0.00046 0.00046 1.95940 A25 1.94825 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A26 1.94824 -0.00006 0.00000 -0.00092 -0.00092 1.94732 A27 1.83691 0.00004 0.00000 0.00016 0.00016 1.83707 A28 1.81608 0.00003 0.00000 0.00066 0.00065 1.81673 A29 1.95890 0.00003 0.00000 0.00049 0.00049 1.95940 A30 1.95889 0.00003 0.00000 0.00050 0.00050 1.95940 A31 1.72181 -0.00008 0.00000 -0.00023 -0.00023 1.72158 A32 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A33 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A34 1.90874 0.00001 0.00000 -0.00007 -0.00007 1.90867 A35 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A36 2.07421 0.00002 0.00000 0.00041 0.00041 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -2.12947 -0.00002 0.00000 -0.00012 -0.00012 -2.12959 D10 2.12945 0.00002 0.00000 0.00013 0.00013 2.12959 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 1.01212 -0.00002 0.00000 -0.00012 -0.00012 1.01201 D13 -1.01214 0.00002 0.00000 0.00014 0.00014 -1.01201 D14 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 2.12944 0.00002 0.00000 0.00014 0.00014 2.12959 D20 -2.12937 -0.00002 0.00000 -0.00022 -0.00022 -2.12959 D21 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D22 -1.01215 0.00002 0.00000 0.00015 0.00015 -1.01201 D23 1.01222 -0.00002 0.00000 -0.00021 -0.00021 1.01201 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -1.99208 0.00002 0.00000 0.00018 0.00018 -1.99189 D39 1.99212 -0.00002 0.00000 -0.00023 -0.00023 1.99189 D40 2.12252 -0.00003 0.00000 -0.00077 -0.00077 2.12175 D41 0.13042 -0.00001 0.00000 -0.00056 -0.00056 0.12985 D42 -2.16857 -0.00005 0.00000 -0.00097 -0.00097 -2.16954 D43 -2.12248 0.00003 0.00000 0.00073 0.00073 -2.12175 D44 2.16860 0.00005 0.00000 0.00094 0.00094 2.16954 D45 -0.13039 0.00001 0.00000 0.00053 0.00053 -0.12985 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 1.99209 -0.00002 0.00000 -0.00019 -0.00019 1.99189 D48 -1.99215 0.00002 0.00000 0.00026 0.00026 -1.99189 D49 -2.12253 0.00003 0.00000 0.00079 0.00079 -2.12175 D50 -0.13042 0.00001 0.00000 0.00057 0.00057 -0.12985 D51 2.16853 0.00005 0.00000 0.00101 0.00101 2.16954 D52 2.12245 -0.00003 0.00000 -0.00071 -0.00071 2.12175 D53 -2.16862 -0.00005 0.00000 -0.00093 -0.00093 -2.16954 D54 0.13033 -0.00001 0.00000 -0.00048 -0.00048 0.12985 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-7.823100D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,14) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7797 -DE/DX = -0.0001 ! ! R16 R(8,15) 1.11 -DE/DX = 0.0 ! ! R17 R(8,16) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7798 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1214 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.516 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.462 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.516 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6241 -DE/DX = -0.0001 ! ! A20 A(1,7,14) 111.6245 -DE/DX = -0.0001 ! ! A21 A(1,7,17) 105.2499 -DE/DX = 0.0 ! ! A22 A(13,7,14) 104.0511 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2385 -DE/DX = 0.0 ! ! A24 A(14,7,17) 112.2388 -DE/DX = 0.0 ! ! A25 A(2,8,15) 111.6267 -DE/DX = -0.0001 ! ! A26 A(2,8,16) 111.626 -DE/DX = -0.0001 ! ! A27 A(2,8,17) 105.2474 -DE/DX = 0.0 ! ! A28 A(15,8,16) 104.0537 -DE/DX = 0.0 ! ! A29 A(15,8,17) 112.2368 -DE/DX = 0.0 ! ! A30 A(16,8,17) 112.2364 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,17,18) 109.3637 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.364 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.3626 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3622 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0004 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.0094 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 122.0087 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.9904 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -57.9916 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9991 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0002 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,15) 122.0081 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) -122.004 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 0.0016 -DE/DX = 0.0 ! ! D22 D(3,2,8,15) -57.9921 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) 57.9958 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 180.0014 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0001 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0001 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -114.1375 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 114.14 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) 121.6113 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 7.4724 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) -124.25 -DE/DX = -0.0001 ! ! D43 D(14,7,17,8) -121.6092 -DE/DX = 0.0 ! ! D44 D(14,7,17,18) 124.2519 -DE/DX = 0.0001 ! ! D45 D(14,7,17,19) -7.4705 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 114.1381 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -114.1418 -DE/DX = 0.0 ! ! D49 D(15,8,17,7) -121.6122 -DE/DX = 0.0 ! ! D50 D(15,8,17,18) -7.4724 -DE/DX = 0.0 ! ! D51 D(15,8,17,19) 124.2477 -DE/DX = 0.0001 ! ! D52 D(16,8,17,7) 121.6076 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -124.2526 -DE/DX = -0.0001 ! ! 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