Entering Link 1 = C:\G09W\l1.exe PID= 6952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81614 2.46328 0.03734 C 0.27415 3.32539 -0.06886 C 1.56735 2.82349 -0.29703 C 1.75702 1.43528 -0.4191 C 0.65187 0.5716 -0.30635 C -0.62577 1.0812 -0.08175 H 2.70108 4.49267 0.49259 H -1.81365 2.86314 0.21137 H 0.11976 4.4005 0.02346 C 2.68304 3.83161 -0.39994 C 3.10526 0.86454 -0.67191 H 0.79621 -0.50364 -0.40245 H -1.47609 0.40541 0. H 3.35392 0.91058 -1.75434 S 4.29792 1.84818 0.29674 O 3.43282 1.93671 1.4718 O 3.9983 3.3144 -0.56639 H 2.55978 4.46216 -1.3107 H 3.18707 -0.20409 -0.40742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 estimate D2E/DX2 ! ! R2 R(1,6) 1.4002 estimate D2E/DX2 ! ! R3 R(1,8) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4058 estimate D2E/DX2 ! ! R5 R(2,9) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4064 estimate D2E/DX2 ! ! R7 R(3,10) 1.5072 estimate D2E/DX2 ! ! R8 R(4,5) 1.4071 estimate D2E/DX2 ! ! R9 R(4,11) 1.4857 estimate D2E/DX2 ! ! R10 R(5,6) 1.3937 estimate D2E/DX2 ! ! R11 R(5,12) 1.0891 estimate D2E/DX2 ! ! R12 R(6,13) 1.0892 estimate D2E/DX2 ! ! R13 R(7,10) 1.1108 estimate D2E/DX2 ! ! R14 R(10,17) 1.4231 estimate D2E/DX2 ! ! R15 R(10,18) 1.1146 estimate D2E/DX2 ! ! R16 R(11,14) 1.1116 estimate D2E/DX2 ! ! R17 R(11,15) 1.8244 estimate D2E/DX2 ! ! R18 R(11,19) 1.1039 estimate D2E/DX2 ! ! R19 R(15,16) 1.4618 estimate D2E/DX2 ! ! R20 R(15,17) 1.7276 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8426 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1103 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0471 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7335 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5205 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.7457 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3758 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.9509 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.6731 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5361 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0861 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.3771 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5615 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6572 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.7799 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9497 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.992 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0583 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.806 estimate D2E/DX2 ! ! A20 A(3,10,17) 116.6827 estimate D2E/DX2 ! ! A21 A(3,10,18) 110.63 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.1733 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.7645 estimate D2E/DX2 ! ! A24 A(17,10,18) 102.2543 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.6574 estimate D2E/DX2 ! ! A26 A(4,11,15) 107.2037 estimate D2E/DX2 ! ! A27 A(4,11,19) 113.4753 estimate D2E/DX2 ! ! A28 A(14,11,15) 110.3931 estimate D2E/DX2 ! ! A29 A(14,11,19) 104.8822 estimate D2E/DX2 ! ! A30 A(15,11,19) 110.26 estimate D2E/DX2 ! ! A31 A(11,15,16) 94.1615 estimate D2E/DX2 ! ! A32 A(11,15,17) 94.5282 estimate D2E/DX2 ! ! A33 A(16,15,17) 104.3338 estimate D2E/DX2 ! ! A34 A(10,17,15) 114.2248 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1027 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9246 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8306 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0087 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0205 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9493 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9129 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0159 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0211 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.8873 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8003 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0659 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.2247 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.479 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9186 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.3777 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 54.0726 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 177.0615 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -66.6412 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -126.0674 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -3.0786 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 113.2187 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.309 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8833 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.3999 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.1745 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -82.2289 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 38.2072 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 160.191 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 97.4753 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -142.0886 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -20.1048 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1861 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.7426 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.7599 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1688 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -36.1853 estimate D2E/DX2 ! ! D38 D(7,10,17,15) 88.6631 estimate D2E/DX2 ! ! D39 D(18,10,17,15) -157.0275 estimate D2E/DX2 ! ! D40 D(4,11,15,16) 41.0477 estimate D2E/DX2 ! ! D41 D(4,11,15,17) -63.7119 estimate D2E/DX2 ! ! D42 D(14,11,15,16) 161.6516 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 56.892 estimate D2E/DX2 ! ! D44 D(19,11,15,16) -82.9252 estimate D2E/DX2 ! ! D45 D(19,11,15,17) 172.3152 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 65.3927 estimate D2E/DX2 ! ! D47 D(16,15,17,10) -30.08 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816144 2.463278 0.037341 2 6 0 0.274146 3.325387 -0.068858 3 6 0 1.567350 2.823489 -0.297033 4 6 0 1.757020 1.435283 -0.419097 5 6 0 0.651872 0.571602 -0.306352 6 6 0 -0.625773 1.081196 -0.081753 7 1 0 2.701078 4.492666 0.492586 8 1 0 -1.813653 2.863140 0.211374 9 1 0 0.119757 4.400501 0.023460 10 6 0 2.683044 3.831608 -0.399941 11 6 0 3.105263 0.864537 -0.671909 12 1 0 0.796206 -0.503636 -0.402454 13 1 0 -1.476091 0.405405 0.000000 14 1 0 3.353918 0.910582 -1.754335 15 16 0 4.297917 1.848184 0.296741 16 8 0 3.432815 1.936711 1.471801 17 8 0 3.998300 3.314398 -0.566387 18 1 0 2.559784 4.462164 -1.310704 19 1 0 3.187073 -0.204090 -0.407419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394002 0.000000 3 C 2.433640 1.405824 0.000000 4 C 2.808253 2.427772 1.406410 0.000000 5 C 2.419015 2.789698 2.430881 1.407128 0.000000 6 C 1.400205 2.417936 2.809220 2.432464 1.393739 7 H 4.086137 2.750956 2.166792 3.327161 4.495808 8 H 1.088670 2.156643 3.419244 3.896919 3.405584 9 H 2.151496 1.090059 2.164534 3.415992 3.879741 10 C 3.782573 2.483680 1.507205 2.569097 3.842142 11 C 4.293768 3.799300 2.518571 1.485740 2.497713 12 H 3.405242 3.878821 3.416949 2.163989 1.089130 13 H 2.161427 3.405050 3.898447 3.418961 2.156316 14 H 4.796914 4.261116 2.995792 2.146685 3.084253 15 S 5.157446 4.301921 2.959693 2.671904 3.909863 16 O 4.515375 3.778789 2.719396 2.575891 3.571974 17 O 4.926232 3.757257 2.494606 2.928499 4.334643 18 H 4.148453 2.838765 2.167420 3.255979 4.448070 19 H 4.830984 4.588788 3.435393 2.175484 2.653141 6 7 8 9 10 6 C 0.000000 7 H 4.799576 0.000000 8 H 2.161552 4.808038 0.000000 9 H 3.403626 2.625222 2.477270 0.000000 10 C 4.314427 1.110823 4.640250 2.659577 0.000000 11 C 3.783630 3.831806 5.382410 4.679725 3.009277 12 H 2.153269 5.421500 4.303874 4.968858 4.728055 13 H 1.089228 5.864903 2.489797 4.302101 5.403446 14 H 4.320252 4.278572 5.863470 5.079359 3.288898 15 S 4.997424 3.095405 6.195862 4.903675 2.650877 16 O 4.429174 2.833233 5.474704 4.375422 2.766986 17 O 5.157917 2.047565 5.881101 4.070704 1.423063 18 H 4.805105 1.809074 4.899036 2.781641 1.114578 19 H 4.036807 4.806841 5.898988 5.549445 4.067058 11 12 13 14 15 11 C 0.000000 12 H 2.697452 0.000000 13 H 4.653071 2.480254 0.000000 14 H 1.111573 3.220169 5.163515 0.000000 15 S 1.824354 4.275735 5.958929 2.444820 0.000000 16 O 2.419161 4.052139 5.348688 3.386313 1.461849 17 O 2.609688 4.985746 6.225110 2.757677 1.727583 18 H 3.694391 5.347363 5.870564 3.666223 3.526737 19 H 1.103907 2.409564 4.720442 1.756278 2.437549 16 17 18 19 16 O 0.000000 17 O 2.524283 0.000000 18 H 3.857776 1.985120 0.000000 19 H 2.859175 3.614294 4.794094 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 -2.918021 0.577487 0.273935 2 6 0 -1.766780 1.351555 0.137167 3 6 0 -0.534811 0.756125 -0.185414 4 6 0 -0.469295 -0.636384 -0.371466 5 6 0 -1.635089 -1.411087 -0.227357 6 6 0 -2.851129 -0.809110 0.091040 7 1 0 0.776796 2.291734 0.599812 8 1 0 -3.867337 1.049524 0.521280 9 1 0 -1.825101 2.430708 0.279485 10 6 0 0.654136 1.673367 -0.314794 11 6 0 0.810299 -1.303798 -0.724484 12 1 0 -1.586992 -2.489382 -0.372867 13 1 0 -3.749330 -1.416177 0.196505 14 1 0 1.001818 -1.231659 -1.817055 15 16 0 2.132906 -0.463307 0.209622 16 8 0 1.344459 -0.355150 1.435858 17 8 0 1.910168 1.058236 -0.577676 18 1 0 0.534130 2.350478 -1.191950 19 1 0 0.816645 -2.385924 -0.506370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1005302 0.8213243 0.6808818 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.514259876947 1.091291357316 0.517662511090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.338730147660 2.554068250612 0.259207596926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.010646439533 1.428869502736 -0.350382063860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.886838961258 -1.202592057492 -0.701968688538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.089870787437 -2.666568872306 -0.429643337462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.387853783866 -1.528996384454 0.172040347918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.467932551679 4.330750171927 1.133479690269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.308208359549 1.983313451648 0.985076855292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.448940537432 4.593373285058 0.528150642537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.236137623191 3.162205891845 -0.594875011048 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.531243477921 -2.463821099949 -1.369076787744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.998979872437 -4.704249610777 -0.704615709291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.085206854485 -2.676187084889 0.371340903677 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 1.893161946355 -2.327497742743 -3.433737200495 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.030608419852 -0.875523691129 0.396127571205 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.540659406664 -0.671136433969 2.713378501492 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 O17 Shell 17 SP 6 bf 52 - 55 3.609693762663 1.999776582843 -1.091648827017 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.009358657904 4.441759518092 -2.252459844062 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.543235769240 -4.508743651087 -0.956901276699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6046866450 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) = -0.643649632204E-01 A.U. after 22 cycles NFock= 21 Conv=0.30D-08 -V/T= 0.9981 ********************************************************************** 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 -- -1.18001 -1.09197 -1.05579 -0.99082 -0.97158 Alpha occ. eigenvalues -- -0.90963 -0.85101 -0.80132 -0.77679 -0.70199 Alpha occ. eigenvalues -- -0.64150 -0.60913 -0.58479 -0.58295 -0.56547 Alpha occ. eigenvalues -- -0.54742 -0.52922 -0.51830 -0.50441 -0.48391 Alpha occ. eigenvalues -- -0.46491 -0.46019 -0.44119 -0.43671 -0.40358 Alpha occ. eigenvalues -- -0.39114 -0.35274 -0.33726 -0.33615 Alpha virt. eigenvalues -- 0.00852 0.01333 0.01437 0.02848 0.04162 Alpha virt. eigenvalues -- 0.10056 0.11474 0.13133 0.14523 0.16986 Alpha virt. eigenvalues -- 0.17762 0.18211 0.18528 0.18843 0.19411 Alpha virt. eigenvalues -- 0.19597 0.19771 0.20144 0.20889 0.21071 Alpha virt. eigenvalues -- 0.21537 0.21694 0.21747 0.22548 0.22887 Alpha virt. eigenvalues -- 0.23121 0.23539 0.25598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18001 -1.09197 -1.05579 -0.99082 -0.97158 1 1 C 1S 0.01758 0.34210 -0.11868 -0.29540 0.19770 2 1PX 0.01341 0.11686 -0.01944 -0.05198 -0.05398 3 1PY -0.00431 -0.05364 0.03189 -0.03090 -0.14492 4 1PZ -0.00292 -0.03135 0.00801 0.00725 -0.00710 5 2 C 1S 0.03712 0.35904 -0.03616 -0.30651 -0.19734 6 1PX 0.02280 0.01620 0.05704 0.04552 -0.17739 7 1PY -0.01713 -0.12665 0.03829 0.02131 -0.03624 8 1PZ -0.00474 -0.02128 -0.00719 -0.00626 0.03327 9 3 C 1S 0.13975 0.37266 0.10107 -0.05417 -0.40302 10 1PX 0.05413 -0.09953 0.11449 0.08547 -0.03016 11 1PY -0.03691 -0.05595 0.07114 -0.17856 -0.08388 12 1PZ -0.00315 0.00655 -0.01806 -0.04386 0.00173 13 4 C 1S 0.17633 0.35183 -0.05252 0.38578 -0.11455 14 1PX 0.07048 -0.11399 0.04891 0.07959 -0.09909 15 1PY 0.01700 0.05905 0.05669 -0.12882 -0.13940 16 1PZ 0.00765 0.02108 -0.01189 -0.04276 0.00487 17 5 C 1S 0.05369 0.34413 -0.13352 0.21222 0.25360 18 1PX 0.03260 -0.00312 0.01384 0.14840 -0.13545 19 1PY 0.02038 0.13019 -0.02960 -0.00907 0.01400 20 1PZ -0.00106 0.01334 -0.00752 -0.03419 0.02810 21 6 C 1S 0.01971 0.34001 -0.14063 -0.10289 0.39330 22 1PX 0.01537 0.10813 -0.03317 0.05364 0.03057 23 1PY 0.00452 0.07254 -0.01869 -0.10978 0.00253 24 1PZ -0.00205 -0.01433 0.00447 -0.02450 -0.00695 25 7 H 1S 0.05567 0.05100 0.14454 -0.07212 -0.11424 26 8 H 1S 0.00263 0.09853 -0.03882 -0.11904 0.08140 27 9 H 1S 0.01089 0.10831 0.00205 -0.13230 -0.10320 28 10 C 1S 0.15335 0.13686 0.39620 -0.13112 -0.25514 29 1PX 0.04431 -0.06209 0.15255 0.00780 0.21710 30 1PY -0.08215 -0.03399 -0.08574 -0.02897 -0.01101 31 1PZ 0.00845 -0.00001 -0.03542 -0.01333 -0.02599 32 11 C 1S 0.23990 0.07490 -0.04096 0.44874 -0.08122 33 1PX 0.03287 -0.08321 0.00305 -0.09534 0.03090 34 1PY 0.07743 0.02112 0.02392 0.01894 -0.02776 35 1PZ 0.07395 -0.00569 -0.03081 -0.00197 -0.00568 36 12 H 1S 0.01921 0.10040 -0.04706 0.11043 0.10377 37 13 H 1S 0.00324 0.09794 -0.04682 -0.03927 0.16621 38 14 H 1S 0.07935 0.03355 -0.00091 0.19434 -0.03146 39 15 S 1S 0.56052 -0.13358 -0.09862 0.01367 0.07568 40 1PX -0.24602 0.02863 0.04630 -0.03235 0.03131 41 1PY 0.07003 -0.00938 0.12997 -0.07224 0.10139 42 1PZ 0.12581 -0.08236 -0.17913 -0.18310 -0.04646 43 1D 0 0.03262 -0.01636 -0.02918 -0.02294 -0.00251 44 1D+1 -0.03768 0.01993 0.03365 0.03881 0.00059 45 1D-1 0.00173 -0.00078 -0.01433 0.00231 -0.01636 46 1D+2 0.00850 -0.00189 -0.02085 -0.00179 -0.01781 47 1D-2 -0.00031 0.00037 -0.00932 0.01475 -0.00264 48 16 O 1S 0.48346 -0.19059 -0.31902 -0.29037 -0.03887 49 1PX 0.12598 -0.06067 -0.07700 -0.07487 0.01600 50 1PY -0.01143 0.00846 0.04310 -0.01493 0.01322 51 1PZ -0.25654 0.06675 0.09073 0.03900 0.00439 52 17 O 1S 0.27328 0.00987 0.65581 -0.04504 0.42103 53 1PX -0.08117 -0.03953 -0.20059 0.03043 0.04628 54 1PY -0.09242 0.02638 0.04705 -0.05675 -0.06406 55 1PZ 0.08960 -0.01181 0.06165 -0.02583 0.03572 56 18 H 1S 0.04178 0.05638 0.15257 -0.06193 -0.11794 57 19 H 1S 0.08119 0.02835 -0.03355 0.19598 -0.02285 6 7 8 9 10 O O O O O Eigenvalues -- -0.90963 -0.85101 -0.80132 -0.77679 -0.70199 1 1 C 1S -0.30853 0.20239 -0.19616 -0.17844 -0.20404 2 1PX -0.04405 -0.13278 -0.01666 0.14677 0.07164 3 1PY -0.13683 -0.12269 -0.17828 0.18424 -0.14452 4 1PZ -0.00703 0.01083 -0.01688 -0.00650 -0.03510 5 2 C 1S -0.29855 -0.14935 -0.10430 0.32434 0.11024 6 1PX 0.13939 -0.09135 0.21751 0.03228 0.24164 7 1PY 0.01609 0.04481 -0.01484 0.17570 0.00765 8 1PZ -0.02506 0.02315 -0.04230 0.01414 -0.05741 9 3 C 1S 0.04957 -0.15948 0.22386 -0.15788 0.17507 10 1PX 0.11868 0.18855 0.04516 -0.14878 -0.13770 11 1PY -0.00919 0.16068 0.07005 0.30088 0.08316 12 1PZ -0.02609 -0.02369 0.00881 0.07007 0.01269 13 4 C 1S 0.09379 -0.20051 -0.15639 -0.23719 -0.14594 14 1PX -0.15817 0.17617 -0.01521 -0.11310 0.11969 15 1PY -0.01881 -0.09929 0.19387 -0.26547 0.11470 16 1PZ 0.03091 -0.05012 0.04332 -0.00462 -0.04643 17 5 C 1S 0.34729 -0.09212 -0.00504 0.32941 -0.14100 18 1PX -0.04142 -0.14843 -0.22441 -0.04767 -0.22666 19 1PY 0.00457 -0.06121 0.01709 -0.17702 -0.00593 20 1PZ 0.00736 0.02268 0.05180 -0.01265 0.03462 21 6 C 1S 0.14467 0.28117 0.23590 -0.08659 0.21136 22 1PX 0.10355 -0.12844 -0.00987 0.16179 -0.07884 23 1PY -0.17624 0.04971 -0.11576 -0.22327 -0.12601 24 1PZ -0.04288 0.03106 -0.01160 -0.05957 -0.00426 25 7 H 1S 0.12015 0.17968 0.00352 0.08176 -0.14845 26 8 H 1S -0.15199 0.12894 -0.12691 -0.10926 -0.17650 27 9 H 1S -0.13167 -0.03458 -0.06650 0.25035 0.04160 28 10 C 1S 0.26545 0.36072 0.00407 0.05832 -0.18434 29 1PX 0.01056 -0.01583 -0.21280 -0.01199 -0.03718 30 1PY 0.03437 0.10443 -0.06045 0.12957 -0.10278 31 1PZ -0.00995 -0.01419 0.07105 0.02597 -0.05748 32 11 C 1S -0.27676 0.30943 -0.13790 0.07812 0.23102 33 1PX -0.10247 0.07894 0.19504 0.10298 0.04460 34 1PY -0.01385 -0.06352 0.10138 -0.14439 -0.12186 35 1PZ 0.01455 -0.03002 0.04340 -0.01561 -0.16051 36 12 H 1S 0.15268 -0.00941 -0.02342 0.25392 -0.06805 37 13 H 1S 0.06993 0.17352 0.14739 -0.04727 0.18116 38 14 H 1S -0.14016 0.15924 -0.06444 0.04912 0.20392 39 15 S 1S -0.22207 0.00721 0.38596 0.14151 -0.29003 40 1PX 0.01767 -0.06644 0.02463 0.02947 -0.03259 41 1PY 0.00638 -0.16896 0.06728 -0.03201 -0.04617 42 1PZ 0.20844 -0.03218 -0.15032 -0.02962 -0.02516 43 1D 0 0.01760 -0.00246 -0.01456 0.00212 0.00994 44 1D+1 -0.03531 0.01764 0.02157 0.00360 0.00270 45 1D-1 0.00843 0.02892 -0.01558 0.00219 0.00267 46 1D+2 0.01627 0.01664 -0.02001 -0.01049 -0.00020 47 1D-2 -0.01482 0.01153 0.00002 0.00834 0.01084 48 16 O 1S 0.29946 -0.06517 -0.35770 -0.08441 0.31693 49 1PX 0.02579 -0.01949 0.03849 0.04930 -0.10062 50 1PY 0.00840 -0.03673 0.02346 -0.01915 -0.01558 51 1PZ 0.01167 -0.00924 -0.09889 -0.01827 0.16107 52 17 O 1S -0.09229 -0.27245 -0.15445 0.01919 0.21692 53 1PX -0.12288 -0.16542 0.10693 0.04924 0.07024 54 1PY 0.18591 0.14756 -0.28438 -0.00780 0.03718 55 1PZ -0.00910 -0.02594 0.07981 0.01848 -0.13459 56 18 H 1S 0.12871 0.19895 -0.03486 0.06290 -0.09430 57 19 H 1S -0.11219 0.17015 -0.11551 0.11949 0.16083 11 12 13 14 15 O O O O O Eigenvalues -- -0.64150 -0.60913 -0.58479 -0.58295 -0.56547 1 1 C 1S -0.06658 0.04813 0.13050 -0.05236 -0.10989 2 1PX 0.26620 0.01055 0.06828 0.25429 0.13750 3 1PY -0.11817 -0.22031 0.13311 0.05398 0.00669 4 1PZ -0.07137 -0.02360 -0.02698 0.00121 -0.07988 5 2 C 1S -0.00294 -0.11145 -0.11287 0.07145 0.08466 6 1PX 0.01367 0.14514 -0.18504 -0.15748 -0.15327 7 1PY -0.24273 -0.16617 -0.17817 -0.03031 0.20243 8 1PZ -0.04368 -0.03196 -0.03485 0.11971 -0.02882 9 3 C 1S -0.05592 -0.00960 0.04971 -0.10051 -0.20398 10 1PX -0.21868 -0.09556 0.16651 0.07474 -0.02560 11 1PY -0.11731 0.14334 0.01617 -0.12678 -0.08708 12 1PZ 0.00206 0.07502 -0.13578 0.15858 -0.16257 13 4 C 1S -0.07056 -0.02416 -0.17323 -0.02894 0.14787 14 1PX -0.16393 -0.16503 -0.08728 0.12319 0.06257 15 1PY 0.09488 -0.15126 0.13219 0.06517 -0.00738 16 1PZ 0.06286 -0.02059 -0.07919 0.06619 -0.20434 17 5 C 1S -0.05403 -0.03033 0.15681 -0.02767 -0.07639 18 1PX -0.05345 0.16566 -0.14925 -0.18595 -0.08847 19 1PY 0.24384 0.15569 -0.06944 0.07487 0.24809 20 1PZ 0.04816 -0.02926 -0.03439 0.09020 -0.05146 21 6 C 1S -0.01414 -0.02929 -0.13676 0.04511 0.11312 22 1PX 0.21953 0.04930 0.30172 0.17264 0.02803 23 1PY 0.12082 0.26928 0.04461 -0.08413 -0.07533 24 1PZ -0.02770 0.01904 -0.08549 -0.01459 -0.07393 25 7 H 1S -0.02892 0.25550 -0.13077 0.20065 0.03931 26 8 H 1S -0.22589 -0.04948 0.06136 -0.16186 -0.15194 27 9 H 1S -0.16055 -0.16778 -0.17799 0.03172 0.19197 28 10 C 1S -0.00170 0.09100 0.06540 0.00750 0.04226 29 1PX 0.22808 -0.12247 -0.15277 0.22246 0.00405 30 1PY 0.11569 0.23063 -0.15295 -0.11430 0.27302 31 1PZ -0.15128 0.25191 -0.17189 0.40842 -0.16524 32 11 C 1S 0.03065 0.05660 0.00241 0.06261 0.00668 33 1PX 0.23548 -0.03430 0.21949 -0.00515 -0.14454 34 1PY -0.10203 -0.21998 0.05700 0.08053 0.33239 35 1PZ 0.05551 -0.17937 -0.28197 -0.02949 -0.26488 36 12 H 1S -0.18574 -0.10485 0.12421 -0.08007 -0.21687 37 13 H 1S -0.16993 -0.14090 -0.26274 -0.04317 0.06756 38 14 H 1S 0.00184 0.12723 0.21471 0.04914 0.17661 39 15 S 1S 0.14498 -0.00119 -0.02865 -0.12602 0.05824 40 1PX -0.01576 0.15708 -0.01157 -0.13073 0.08170 41 1PY -0.27936 0.21555 0.05852 0.12336 0.13410 42 1PZ 0.04678 -0.00015 -0.16614 -0.04352 -0.00351 43 1D 0 0.01630 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0.00000 0.08227 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.11135 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.04239 47 1D-2 0.00000 0.02548 48 16 O 1S 0.00000 0.00000 1.88270 49 1PX 0.00000 0.00000 0.00000 1.65893 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70609 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46182 52 17 O 1S 0.00000 1.87574 53 1PX 0.00000 0.00000 1.43392 54 1PY 0.00000 0.00000 0.00000 1.51095 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.77004 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85088 57 19 H 1S 0.00000 0.81424 Gross orbital populations: 1 1 1 C 1S 1.10355 2 1PX 1.04160 3 1PY 0.99347 4 1PZ 1.01827 5 2 C 1S 1.10431 6 1PX 0.97241 7 1PY 1.06307 8 1PZ 1.00812 9 3 C 1S 1.10148 10 1PX 0.97097 11 1PY 0.97949 12 1PZ 1.01971 13 4 C 1S 1.07605 14 1PX 0.91446 15 1PY 0.93628 16 1PZ 0.95355 17 5 C 1S 1.10793 18 1PX 0.98399 19 1PY 1.06874 20 1PZ 1.03597 21 6 C 1S 1.10382 22 1PX 1.02992 23 1PY 0.99997 24 1PZ 0.99001 25 7 H 1S 0.85595 26 8 H 1S 0.85373 27 9 H 1S 0.85456 28 10 C 1S 1.09424 29 1PX 0.81059 30 1PY 0.97904 31 1PZ 1.12642 32 11 C 1S 1.13289 33 1PX 1.11499 34 1PY 1.16845 35 1PZ 1.18059 36 12 H 1S 0.85062 37 13 H 1S 0.85680 38 14 H 1S 0.81101 39 15 S 1S 1.83225 40 1PX 1.09563 41 1PY 0.77785 42 1PZ 0.72190 43 1D 0 0.07856 44 1D+1 0.08227 45 1D-1 0.11135 46 1D+2 0.04239 47 1D-2 0.02548 48 16 O 1S 1.88270 49 1PX 1.65893 50 1PY 1.70609 51 1PZ 1.46182 52 17 O 1S 1.87574 53 1PX 1.43392 54 1PY 1.51095 55 1PZ 1.77004 56 18 H 1S 0.85088 57 19 H 1S 0.81424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156883 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.071659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.880345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.196623 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855946 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853735 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854560 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.596916 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850616 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856800 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811006 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.767670 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.709547 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.590642 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850883 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.814238 Mulliken charges: 1 1 C -0.156883 2 C -0.147913 3 C -0.071659 4 C 0.119655 5 C -0.196623 6 C -0.123718 7 H 0.144054 8 H 0.146265 9 H 0.145440 10 C -0.010299 11 C -0.596916 12 H 0.149384 13 H 0.143200 14 H 0.188994 15 S 1.232330 16 O -0.709547 17 O -0.590642 18 H 0.149117 19 H 0.185762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010618 2 C -0.002473 3 C -0.071659 4 C 0.119655 5 C -0.047240 6 C 0.019482 10 C 0.282872 11 C -0.222160 15 S 1.232330 16 O -0.709547 17 O -0.590642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2656 Y= -0.9863 Z= -2.5747 Tot= 3.0337 N-N= 3.486046866450D+02 E-N=-6.257958952438D+02 KE=-3.449848115917D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180006 -0.961689 2 O -1.091972 -1.091944 3 O -1.055794 -0.914805 4 O -0.990817 -0.987582 5 O -0.971577 -0.943957 6 O -0.909631 -0.882571 7 O -0.851006 -0.836646 8 O -0.801318 -0.723150 9 O -0.776792 -0.777204 10 O -0.701986 -0.677602 11 O -0.641496 -0.583605 12 O -0.609126 -0.550674 13 O -0.584795 -0.562949 14 O -0.582952 -0.533743 15 O -0.565474 -0.573505 16 O -0.547422 -0.472517 17 O -0.529215 -0.479160 18 O -0.518301 -0.510175 19 O -0.504412 -0.464608 20 O -0.483912 -0.441911 21 O -0.464906 -0.442896 22 O -0.460185 -0.383849 23 O -0.441188 -0.433195 24 O -0.436711 -0.378777 25 O -0.403578 -0.289853 26 O -0.391138 -0.292260 27 O -0.352743 -0.369326 28 O -0.337258 -0.299349 29 O -0.336154 -0.389738 30 V 0.008524 -0.130102 31 V 0.013327 -0.258882 32 V 0.014375 -0.286680 33 V 0.028476 -0.122034 34 V 0.041619 -0.166186 35 V 0.100557 -0.244920 36 V 0.114743 -0.134081 37 V 0.131326 -0.214104 38 V 0.145226 -0.207656 39 V 0.169859 -0.235158 40 V 0.177618 -0.222717 41 V 0.182107 -0.196757 42 V 0.185275 -0.206617 43 V 0.188430 -0.197370 44 V 0.194112 -0.164788 45 V 0.195972 -0.188294 46 V 0.197708 -0.172114 47 V 0.201439 -0.167921 48 V 0.208890 -0.247688 49 V 0.210710 -0.252413 50 V 0.215374 -0.151612 51 V 0.216936 -0.232643 52 V 0.217472 -0.245569 53 V 0.225484 -0.130818 54 V 0.228865 -0.228091 55 V 0.231206 -0.227605 56 V 0.235388 -0.190123 57 V 0.255977 -0.031698 Total kinetic energy from orbitals=-3.449848115917D+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 -0.000550863 -0.000742142 -0.000299340 2 6 0.000776491 0.000646125 -0.000492522 3 6 -0.001838906 0.001322440 -0.002414806 4 6 -0.005970779 -0.001640772 -0.001901096 5 6 0.000929517 -0.000343342 -0.001258820 6 6 -0.000797067 0.000440373 -0.000032651 7 1 0.000062804 -0.000814517 0.000954910 8 1 0.000428729 -0.000137559 0.000144948 9 1 0.000115903 -0.000448589 0.000436081 10 6 -0.005159036 0.005782942 -0.003407911 11 6 0.011407581 -0.008014074 -0.020900933 12 1 -0.000093459 0.000503991 0.000654573 13 1 0.000423341 0.000277581 0.000199463 14 1 -0.001197651 0.000258068 0.000796050 15 16 -0.019948822 0.006577119 -0.011041712 16 8 0.014415862 0.007488269 0.031922146 17 8 0.008331791 -0.011076132 0.004733724 18 1 0.000277978 -0.000351355 0.000396614 19 1 -0.001613415 0.000271573 0.001511281 ------------------------------------------------------------------- Cartesian Forces: Max 0.031922146 RMS 0.007049456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044345286 RMS 0.006643018 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00946 0.01220 0.01447 0.01636 0.01927 Eigenvalues --- 0.02063 0.02074 0.02087 0.02123 0.02125 Eigenvalues --- 0.02144 0.04586 0.05625 0.06815 0.07123 Eigenvalues --- 0.07761 0.09225 0.11172 0.12091 0.12475 Eigenvalues --- 0.14659 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19882 0.20820 0.22000 0.22635 0.23537 Eigenvalues --- 0.24211 0.24677 0.30707 0.31527 0.32120 Eigenvalues --- 0.32434 0.32513 0.33160 0.33254 0.34806 Eigenvalues --- 0.34902 0.34913 0.34967 0.39835 0.41137 Eigenvalues --- 0.41356 0.44242 0.45091 0.45821 0.46448 Eigenvalues --- 0.90837 RFO step: Lambda=-2.64275817D-02 EMin= 9.45668513D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06946368 RMS(Int)= 0.01419833 Iteration 2 RMS(Cart)= 0.02399599 RMS(Int)= 0.00131397 Iteration 3 RMS(Cart)= 0.00101812 RMS(Int)= 0.00085359 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00085359 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 0.00057 0.00000 0.00091 0.00095 2.63523 R2 2.64600 -0.00015 0.00000 -0.00092 -0.00087 2.64514 R3 2.05729 -0.00042 0.00000 -0.00112 -0.00112 2.05617 R4 2.65662 -0.00089 0.00000 -0.00153 -0.00155 2.65508 R5 2.05991 -0.00042 0.00000 -0.00113 -0.00113 2.05879 R6 2.65773 0.00364 0.00000 0.00530 0.00506 2.66279 R7 2.84820 0.00219 0.00000 0.00499 0.00503 2.85323 R8 2.65909 -0.00088 0.00000 -0.00162 -0.00166 2.65743 R9 2.80764 0.00604 0.00000 0.01357 0.01334 2.82098 R10 2.63378 0.00053 0.00000 0.00074 0.00076 2.63454 R11 2.05816 -0.00057 0.00000 -0.00151 -0.00151 2.05665 R12 2.05834 -0.00049 0.00000 -0.00130 -0.00130 2.05704 R13 2.09915 0.00028 0.00000 0.00081 0.00081 2.09996 R14 2.68920 0.00521 0.00000 0.01374 0.01396 2.70316 R15 2.10625 -0.00055 0.00000 -0.00159 -0.00159 2.10465 R16 2.10057 -0.00103 0.00000 -0.00294 -0.00294 2.09763 R17 3.44753 0.01122 0.00000 0.04828 0.04834 3.49587 R18 2.08608 -0.00002 0.00000 -0.00006 -0.00006 2.08603 R19 2.76249 0.01758 0.00000 0.01881 0.01881 2.78130 R20 3.26466 -0.00769 0.00000 -0.02212 -0.02206 3.24260 A1 2.09165 0.00047 0.00000 0.00099 0.00101 2.09265 A2 2.09632 -0.00027 0.00000 -0.00067 -0.00069 2.09563 A3 2.09522 -0.00020 0.00000 -0.00031 -0.00033 2.09489 A4 2.10720 -0.00038 0.00000 -0.00056 -0.00062 2.10658 A5 2.08603 0.00017 0.00000 0.00021 0.00023 2.08626 A6 2.08996 0.00021 0.00000 0.00037 0.00039 2.09035 A7 2.08350 -0.00010 0.00000 -0.00067 -0.00067 2.08283 A8 2.04118 0.00112 0.00000 0.00007 0.00030 2.04148 A9 2.15850 -0.00102 0.00000 0.00063 0.00032 2.15882 A10 2.08630 -0.00004 0.00000 0.00056 0.00071 2.08701 A11 2.11335 -0.00115 0.00000 -0.00212 -0.00269 2.11066 A12 2.08352 0.00119 0.00000 0.00155 0.00197 2.08550 A13 2.10420 -0.00037 0.00000 -0.00088 -0.00099 2.10320 A14 2.08841 0.00030 0.00000 0.00107 0.00112 2.08953 A15 2.09055 0.00007 0.00000 -0.00014 -0.00010 2.09045 A16 2.09352 0.00042 0.00000 0.00057 0.00057 2.09408 A17 2.09425 -0.00020 0.00000 -0.00022 -0.00022 2.09403 A18 2.09541 -0.00022 0.00000 -0.00035 -0.00035 2.09506 A19 1.93393 0.00426 0.00000 0.00090 0.00111 1.93504 A20 2.03650 -0.00486 0.00000 -0.00533 -0.00521 2.03129 A21 1.93086 -0.00244 0.00000 -0.00042 -0.00071 1.93014 A22 1.87053 0.00090 0.00000 0.00284 0.00264 1.87316 A23 1.89830 0.00022 0.00000 0.00543 0.00544 1.90374 A24 1.78467 0.00195 0.00000 -0.00289 -0.00278 1.78189 A25 1.93134 -0.00231 0.00000 -0.02771 -0.02796 1.90338 A26 1.87106 0.00046 0.00000 0.02328 0.02319 1.89425 A27 1.98052 0.00018 0.00000 0.00021 0.00033 1.98085 A28 1.92672 0.00150 0.00000 -0.00562 -0.00511 1.92162 A29 1.83054 0.00090 0.00000 0.00601 0.00596 1.83650 A30 1.92440 -0.00070 0.00000 0.00255 0.00210 1.92650 A31 1.64343 0.04435 0.00000 0.26064 0.25840 1.90183 A32 1.64983 -0.00792 0.00000 -0.01346 -0.01457 1.63526 A33 1.82097 0.00621 0.00000 0.07015 0.06355 1.88452 A34 1.99360 0.00598 0.00000 0.03057 0.03027 2.02387 D1 0.00179 -0.00020 0.00000 0.00234 0.00228 0.00407 D2 3.14028 -0.00004 0.00000 0.00829 0.00820 -3.13471 D3 -3.13864 -0.00026 0.00000 -0.00382 -0.00382 3.14073 D4 -0.00015 -0.00010 0.00000 0.00213 0.00210 0.00195 D5 -0.00036 0.00003 0.00000 -0.00017 -0.00014 -0.00050 D6 -3.14071 -0.00012 0.00000 -0.00576 -0.00571 3.13677 D7 3.14007 0.00009 0.00000 0.00598 0.00595 -3.13716 D8 -0.00028 -0.00006 0.00000 0.00039 0.00038 0.00011 D9 0.00037 0.00012 0.00000 -0.00447 -0.00444 -0.00408 D10 3.13963 -0.00078 0.00000 0.00884 0.00864 -3.13492 D11 -3.13811 -0.00004 0.00000 -0.01043 -0.01038 3.13470 D12 0.00115 -0.00094 0.00000 0.00288 0.00271 0.00386 D13 -0.00392 0.00013 0.00000 0.00441 0.00447 0.00055 D14 3.13250 -0.00017 0.00000 0.00271 0.00259 3.13509 D15 3.14017 0.00109 0.00000 -0.00985 -0.00954 3.13063 D16 -0.00659 0.00079 0.00000 -0.01154 -0.01142 -0.01801 D17 0.94375 -0.00018 0.00000 0.00737 0.00729 0.95103 D18 3.09031 0.00087 0.00000 0.00786 0.00776 3.09807 D19 -1.16311 -0.00166 0.00000 0.00021 0.00017 -1.16294 D20 -2.20029 -0.00112 0.00000 0.02131 0.02099 -2.17930 D21 -0.05373 -0.00008 0.00000 0.02179 0.02147 -0.03226 D22 1.97604 -0.00260 0.00000 0.01415 0.01387 1.98991 D23 0.00539 -0.00030 0.00000 -0.00230 -0.00241 0.00299 D24 3.13956 0.00019 0.00000 0.00556 0.00549 -3.13814 D25 -3.13112 0.00000 0.00000 -0.00063 -0.00054 -3.13166 D26 0.00305 0.00049 0.00000 0.00724 0.00735 0.01040 D27 -1.43517 0.00061 0.00000 -0.00543 -0.00497 -1.44014 D28 0.66684 0.00137 0.00000 -0.01394 -0.01343 0.65341 D29 2.79586 0.00093 0.00000 0.00583 0.00618 2.80204 D30 1.70126 0.00031 0.00000 -0.00712 -0.00685 1.69441 D31 -2.47991 0.00107 0.00000 -0.01564 -0.01531 -2.49523 D32 -0.35089 0.00063 0.00000 0.00413 0.00430 -0.34659 D33 -0.00325 0.00022 0.00000 0.00016 0.00022 -0.00303 D34 3.13710 0.00037 0.00000 0.00576 0.00580 -3.14029 D35 -3.13740 -0.00027 0.00000 -0.00772 -0.00768 3.13810 D36 0.00295 -0.00012 0.00000 -0.00212 -0.00211 0.00083 D37 -0.63155 -0.00909 0.00000 -0.02380 -0.02440 -0.65595 D38 1.54746 -0.00618 0.00000 -0.02412 -0.02452 1.52294 D39 -2.74065 -0.00475 0.00000 -0.01826 -0.01869 -2.75934 D40 0.71642 0.00737 0.00000 0.12842 0.13056 0.84698 D41 -1.11198 -0.00261 0.00000 0.03268 0.03147 -1.08052 D42 2.82135 0.00571 0.00000 0.10584 0.10777 2.92912 D43 0.99295 -0.00427 0.00000 0.01010 0.00867 1.00163 D44 -1.44732 0.00727 0.00000 0.11136 0.11325 -1.33407 D45 3.00747 -0.00271 0.00000 0.01562 0.01415 3.02162 D46 1.14132 0.00855 0.00000 -0.01457 -0.01334 1.12798 D47 -0.52500 -0.03601 0.00000 -0.28869 -0.28968 -0.81468 Item Value Threshold Converged? Maximum Force 0.044345 0.000450 NO RMS Force 0.006643 0.000300 NO Maximum Displacement 0.772275 0.001800 NO RMS Displacement 0.089931 0.001200 NO Predicted change in Energy=-1.619943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844375 2.463833 0.006865 2 6 0 0.248277 3.324840 -0.090219 3 6 0 1.541133 2.820987 -0.310903 4 6 0 1.728873 1.429505 -0.429493 5 6 0 0.621892 0.568438 -0.326063 6 6 0 -0.656351 1.081804 -0.111177 7 1 0 2.681041 4.475500 0.509591 8 1 0 -1.841077 2.865043 0.178707 9 1 0 0.096020 4.399039 0.008992 10 6 0 2.663511 3.827571 -0.393048 11 6 0 3.085631 0.856232 -0.672435 12 1 0 0.764673 -0.506891 -0.414070 13 1 0 -1.507711 0.408235 -0.031105 14 1 0 3.312523 0.909437 -1.757711 15 16 0 4.321808 1.845140 0.284740 16 8 0 3.841486 2.002502 1.667031 17 8 0 3.981355 3.297789 -0.562759 18 1 0 2.550719 4.466975 -1.297949 19 1 0 3.164447 -0.213567 -0.411932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394506 0.000000 3 C 2.432936 1.405006 0.000000 4 C 2.807463 2.428902 1.409090 0.000000 5 C 2.419360 2.791588 2.432943 1.406251 0.000000 6 C 1.399746 2.418677 2.809552 2.431361 1.394140 7 H 4.089999 2.757196 2.170256 3.326648 4.494836 8 H 1.088078 2.156185 3.417748 3.895538 3.405202 9 H 2.151597 1.089463 2.163546 3.417106 3.881019 10 C 3.784835 2.485518 1.509865 2.574024 3.846381 11 C 4.300089 3.805729 2.525162 1.492800 2.504557 12 H 3.404617 3.879910 3.418816 2.163226 1.088330 13 H 2.160310 3.404934 3.898090 3.417189 2.155893 14 H 4.775947 4.243148 2.980789 2.131333 3.066821 15 S 5.210512 4.350145 3.006530 2.721432 3.961367 16 O 4.992621 4.212796 3.142255 3.030985 4.049043 17 O 4.930276 3.762963 2.499091 2.929491 4.334902 18 H 4.152322 2.839775 2.168594 3.264333 4.456852 19 H 4.838854 4.596506 3.442946 2.181941 2.661483 6 7 8 9 10 6 C 0.000000 7 H 4.800074 0.000000 8 H 2.160451 4.811715 0.000000 9 H 3.403608 2.634156 2.476750 0.000000 10 C 4.317427 1.111250 4.641624 2.660868 0.000000 11 C 3.790557 3.828835 5.388154 4.685466 3.014150 12 H 2.152906 5.417548 4.302470 4.969329 4.732187 13 H 1.088541 5.863500 2.488183 4.301172 5.405734 14 H 4.300319 4.272731 5.842405 5.064035 3.286188 15 S 5.051881 3.108291 6.247607 4.945273 2.671962 16 O 4.923438 2.966820 5.937222 4.745629 2.993732 17 O 5.159732 2.056150 5.885385 4.078661 1.430449 18 H 4.811767 1.812252 4.902506 2.781772 1.113735 19 H 4.045607 4.803149 5.906095 5.555948 4.072112 11 12 13 14 15 11 C 0.000000 12 H 2.704016 0.000000 13 H 4.659484 2.479485 0.000000 14 H 1.110016 3.209812 5.144612 0.000000 15 S 1.849934 4.321295 6.012300 2.462885 0.000000 16 O 2.712627 4.482723 5.834317 3.633655 1.471802 17 O 2.602988 4.984450 6.225915 2.753084 1.715911 18 H 3.703358 5.358222 5.877849 3.667125 3.537751 19 H 1.103877 2.417635 4.728713 1.759030 2.462339 16 17 18 19 16 O 0.000000 17 O 2.582497 0.000000 18 H 4.065811 1.988523 0.000000 19 H 3.113106 3.608284 4.803037 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 -2.966963 0.558339 0.334043 2 6 0 -1.824194 1.339660 0.165926 3 6 0 -0.598299 0.750900 -0.187042 4 6 0 -0.529154 -0.644987 -0.366629 5 6 0 -1.685601 -1.425558 -0.190898 6 6 0 -2.896763 -0.828169 0.155279 7 1 0 0.733069 2.283944 0.579280 8 1 0 -3.910912 1.024896 0.608268 9 1 0 -1.884173 2.417503 0.312854 10 6 0 0.586489 1.674525 -0.338325 11 6 0 0.752916 -1.306769 -0.749764 12 1 0 -1.634135 -2.504262 -0.325851 13 1 0 -3.786991 -1.439811 0.290591 14 1 0 0.886874 -1.228409 -1.848878 15 16 0 2.140793 -0.449407 0.122579 16 8 0 1.797440 -0.310776 1.547041 17 8 0 1.839695 1.056111 -0.643650 18 1 0 0.443979 2.355077 -1.208351 19 1 0 0.771937 -2.388756 -0.531846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0447095 0.7737618 0.6542677 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 344.6309060202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.003823 -0.019305 -0.005335 Ang= 2.34 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) = -0.761382373918E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098179 -0.000522105 -0.000075622 2 6 0.000729149 -0.000049596 -0.000181768 3 6 0.002203692 -0.001030198 -0.000519303 4 6 0.001746299 0.000073261 0.000094273 5 6 0.001154545 0.000497309 -0.000373391 6 6 -0.000366066 0.000444942 0.000170626 7 1 0.000429807 -0.001108517 0.000267677 8 1 -0.000111983 0.000093678 -0.000007095 9 1 -0.000021578 0.000096612 0.000101768 10 6 -0.001541901 0.000812599 -0.003106926 11 6 0.000517245 0.004437911 0.004928142 12 1 -0.000003833 -0.000047311 0.000147439 13 1 -0.000068609 -0.000084470 -0.000000036 14 1 0.003093779 0.001679076 0.002159888 15 16 -0.009474963 0.003284548 -0.003308947 16 8 0.003704240 -0.003321461 -0.008018349 17 8 -0.001359580 -0.006816411 0.005502225 18 1 0.000235601 -0.000105743 0.000594039 19 1 -0.000767664 0.001665875 0.001625360 ------------------------------------------------------------------- Cartesian Forces: Max 0.009474963 RMS 0.002559185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010675394 RMS 0.001849212 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.18D-02 DEPred=-1.62D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3682D+00 Trust test= 7.27D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00942 0.01205 0.01448 0.01637 0.01927 Eigenvalues --- 0.02063 0.02073 0.02088 0.02123 0.02125 Eigenvalues --- 0.02144 0.04551 0.05549 0.06680 0.07156 Eigenvalues --- 0.08018 0.09432 0.11185 0.12205 0.12527 Eigenvalues --- 0.15402 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19140 0.21202 0.22000 0.22642 0.24190 Eigenvalues --- 0.24676 0.25369 0.30705 0.31515 0.32120 Eigenvalues --- 0.32434 0.32515 0.33249 0.33721 0.34807 Eigenvalues --- 0.34903 0.34914 0.34968 0.39836 0.41216 Eigenvalues --- 0.41438 0.44281 0.45113 0.45822 0.46446 Eigenvalues --- 0.92220 RFO step: Lambda=-1.80437918D-03 EMin= 9.42350499D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.02793656 RMS(Int)= 0.00073362 Iteration 2 RMS(Cart)= 0.00068204 RMS(Int)= 0.00013690 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63523 0.00026 0.00000 0.00029 0.00031 2.63554 R2 2.64514 -0.00032 0.00000 -0.00110 -0.00107 2.64406 R3 2.05617 0.00014 0.00000 0.00037 0.00037 2.05654 R4 2.65508 -0.00046 0.00000 -0.00096 -0.00097 2.65410 R5 2.05879 0.00011 0.00000 0.00029 0.00029 2.05908 R6 2.66279 -0.00243 0.00000 -0.00575 -0.00577 2.65702 R7 2.85323 -0.00252 0.00000 -0.01073 -0.01072 2.84251 R8 2.65743 -0.00091 0.00000 -0.00175 -0.00177 2.65566 R9 2.82098 -0.00345 0.00000 -0.00819 -0.00818 2.81280 R10 2.63454 0.00040 0.00000 0.00077 0.00078 2.63532 R11 2.05665 0.00003 0.00000 0.00007 0.00007 2.05672 R12 2.05704 0.00011 0.00000 0.00028 0.00028 2.05733 R13 2.09996 -0.00042 0.00000 -0.00128 -0.00128 2.09868 R14 2.70316 -0.00125 0.00000 -0.00406 -0.00406 2.69910 R15 2.10465 -0.00057 0.00000 -0.00178 -0.00178 2.10288 R16 2.09763 -0.00140 0.00000 -0.00433 -0.00433 2.09330 R17 3.49587 -0.01068 0.00000 -0.04200 -0.04212 3.45375 R18 2.08603 -0.00129 0.00000 -0.00384 -0.00384 2.08218 R19 2.78130 -0.00909 0.00000 -0.00970 -0.00970 2.77160 R20 3.24260 -0.00721 0.00000 -0.01968 -0.01957 3.22304 A1 2.09265 -0.00027 0.00000 -0.00128 -0.00127 2.09139 A2 2.09563 0.00009 0.00000 0.00035 0.00034 2.09597 A3 2.09489 0.00018 0.00000 0.00092 0.00091 2.09580 A4 2.10658 -0.00015 0.00000 0.00026 0.00022 2.10680 A5 2.08626 0.00005 0.00000 -0.00026 -0.00024 2.08601 A6 2.09035 0.00009 0.00000 0.00000 0.00001 2.09036 A7 2.08283 0.00033 0.00000 0.00140 0.00142 2.08425 A8 2.04148 0.00031 0.00000 -0.00185 -0.00172 2.03976 A9 2.15882 -0.00064 0.00000 0.00031 0.00007 2.15889 A10 2.08701 0.00047 0.00000 -0.00077 -0.00073 2.08628 A11 2.11066 -0.00092 0.00000 0.00532 0.00513 2.11579 A12 2.08550 0.00045 0.00000 -0.00455 -0.00440 2.08110 A13 2.10320 -0.00010 0.00000 0.00129 0.00125 2.10446 A14 2.08953 0.00008 0.00000 -0.00045 -0.00043 2.08910 A15 2.09045 0.00002 0.00000 -0.00084 -0.00083 2.08963 A16 2.09408 -0.00028 0.00000 -0.00093 -0.00092 2.09316 A17 2.09403 0.00017 0.00000 0.00062 0.00061 2.09465 A18 2.09506 0.00012 0.00000 0.00031 0.00030 2.09536 A19 1.93504 -0.00002 0.00000 -0.00443 -0.00443 1.93061 A20 2.03129 -0.00160 0.00000 -0.00553 -0.00585 2.02544 A21 1.93014 0.00093 0.00000 0.00845 0.00853 1.93867 A22 1.87316 0.00019 0.00000 -0.00674 -0.00675 1.86642 A23 1.90374 0.00021 0.00000 0.00551 0.00550 1.90923 A24 1.78189 0.00038 0.00000 0.00382 0.00396 1.78585 A25 1.90338 0.00068 0.00000 0.01643 0.01681 1.92018 A26 1.89425 0.00294 0.00000 0.02327 0.02300 1.91725 A27 1.98085 -0.00067 0.00000 -0.01057 -0.01048 1.97037 A28 1.92162 -0.00344 0.00000 -0.03565 -0.03587 1.88575 A29 1.83650 0.00152 0.00000 0.01227 0.01203 1.84853 A30 1.92650 -0.00128 0.00000 -0.00777 -0.00753 1.91896 A31 1.90183 -0.00110 -0.00001 0.00053 0.00028 1.90211 A32 1.63526 -0.00040 0.00000 0.01336 0.01268 1.64793 A33 1.88452 0.00115 0.00000 0.02399 0.02415 1.90867 A34 2.02387 0.00263 0.00000 0.02542 0.02529 2.04916 D1 0.00407 0.00001 0.00000 0.00423 0.00424 0.00832 D2 -3.13471 -0.00009 0.00000 0.00600 0.00605 -3.12866 D3 3.14073 0.00007 0.00000 0.00111 0.00110 -3.14136 D4 0.00195 -0.00003 0.00000 0.00289 0.00291 0.00486 D5 -0.00050 0.00007 0.00000 -0.00159 -0.00161 -0.00211 D6 3.13677 0.00003 0.00000 -0.00266 -0.00268 3.13409 D7 -3.13716 0.00001 0.00000 0.00153 0.00153 -3.13563 D8 0.00011 -0.00003 0.00000 0.00046 0.00047 0.00057 D9 -0.00408 -0.00020 0.00000 -0.00427 -0.00424 -0.00831 D10 -3.13492 -0.00028 0.00000 0.00968 0.00979 -3.12513 D11 3.13470 -0.00011 0.00000 -0.00605 -0.00605 3.12865 D12 0.00386 -0.00018 0.00000 0.00790 0.00798 0.01183 D13 0.00055 0.00033 0.00000 0.00168 0.00160 0.00215 D14 3.13509 0.00016 0.00000 0.00242 0.00237 3.13746 D15 3.13063 0.00042 0.00000 -0.01327 -0.01345 3.11718 D16 -0.01801 0.00025 0.00000 -0.01254 -0.01268 -0.03069 D17 0.95103 0.00097 0.00000 0.02605 0.02601 0.97704 D18 3.09807 -0.00003 0.00000 0.00887 0.00878 3.10684 D19 -1.16294 0.00009 0.00000 0.01638 0.01629 -1.14665 D20 -2.17930 0.00088 0.00000 0.04066 0.04069 -2.13861 D21 -0.03226 -0.00012 0.00000 0.02348 0.02345 -0.00881 D22 1.98991 0.00000 0.00000 0.03099 0.03097 2.02088 D23 0.00299 -0.00026 0.00000 0.00091 0.00098 0.00397 D24 -3.13814 -0.00007 0.00000 0.00343 0.00346 -3.13468 D25 -3.13166 -0.00008 0.00000 0.00015 0.00020 -3.13147 D26 0.01040 0.00011 0.00000 0.00267 0.00268 0.01308 D27 -1.44014 0.00200 0.00000 -0.00017 -0.00035 -1.44049 D28 0.65341 -0.00002 0.00000 -0.01989 -0.02011 0.63330 D29 2.80204 0.00005 0.00000 -0.01996 -0.02013 2.78191 D30 1.69441 0.00183 0.00000 0.00058 0.00043 1.69484 D31 -2.49523 -0.00019 0.00000 -0.01915 -0.01933 -2.51456 D32 -0.34659 -0.00012 0.00000 -0.01921 -0.01935 -0.36595 D33 -0.00303 0.00006 0.00000 -0.00098 -0.00099 -0.00401 D34 -3.14029 0.00010 0.00000 0.00010 0.00008 -3.14021 D35 3.13810 -0.00013 0.00000 -0.00349 -0.00347 3.13463 D36 0.00083 -0.00010 0.00000 -0.00242 -0.00240 -0.00157 D37 -0.65595 0.00055 0.00000 0.00511 0.00511 -0.65084 D38 1.52294 -0.00048 0.00000 -0.01034 -0.01035 1.51259 D39 -2.75934 -0.00001 0.00000 -0.00507 -0.00506 -2.76440 D40 0.84698 0.00172 0.00000 0.07783 0.07790 0.92488 D41 -1.08052 0.00085 0.00000 0.04670 0.04676 -1.03375 D42 2.92912 0.00231 0.00000 0.09094 0.09060 3.01972 D43 1.00163 0.00145 0.00000 0.05981 0.05947 1.06110 D44 -1.33407 0.00140 0.00000 0.08034 0.08039 -1.25368 D45 3.02162 0.00053 0.00000 0.04921 0.04925 3.07088 D46 1.12798 -0.00098 0.00000 -0.03424 -0.03441 1.09357 D47 -0.81468 0.00013 0.00001 -0.04449 -0.04475 -0.85943 Item Value Threshold Converged? Maximum Force 0.010675 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.174883 0.001800 NO RMS Displacement 0.027975 0.001200 NO Predicted change in Energy=-9.440087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852476 2.465760 -0.008375 2 6 0 0.239140 3.328397 -0.104969 3 6 0 1.533230 2.826456 -0.319404 4 6 0 1.726340 1.437922 -0.427203 5 6 0 0.622450 0.574700 -0.321462 6 6 0 -0.659325 1.084148 -0.115812 7 1 0 2.672341 4.454438 0.531741 8 1 0 -1.850897 2.865666 0.157671 9 1 0 0.084666 4.402681 -0.008455 10 6 0 2.649779 3.832056 -0.387773 11 6 0 3.079384 0.862776 -0.659634 12 1 0 0.769822 -0.500924 -0.398039 13 1 0 -1.508315 0.407579 -0.033869 14 1 0 3.326540 0.898981 -1.738827 15 16 0 4.332807 1.841250 0.241370 16 8 0 3.934030 1.947220 1.648802 17 8 0 3.963607 3.299633 -0.562205 18 1 0 2.540651 4.491345 -1.277570 19 1 0 3.150101 -0.197671 -0.368925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394668 0.000000 3 C 2.432784 1.404492 0.000000 4 C 2.807519 2.426828 1.406037 0.000000 5 C 2.418582 2.788663 2.428978 1.405314 0.000000 6 C 1.399178 2.417438 2.807915 2.431773 1.394552 7 H 4.083002 2.755691 2.161561 3.303613 4.470165 8 H 1.088274 2.156700 3.417814 3.895787 3.405222 9 H 2.151720 1.089616 2.163218 3.414709 3.878224 10 C 3.778426 2.478878 1.504190 2.566354 3.837295 11 C 4.295721 3.801832 2.522378 1.488470 2.496772 12 H 3.403660 3.877011 3.414738 2.162153 1.088370 13 H 2.160297 3.404384 3.896601 3.417501 2.156571 14 H 4.786798 4.254832 2.990967 2.138096 3.070210 15 S 5.228723 4.369172 3.020386 2.720906 3.960767 16 O 5.091735 4.316894 3.226567 3.072958 4.090515 17 O 4.919018 3.752540 2.487887 2.913685 4.318166 18 H 4.150562 2.832737 2.169063 3.272555 4.464723 19 H 4.821254 4.580014 3.429588 2.169253 2.643451 6 7 8 9 10 6 C 0.000000 7 H 4.783113 0.000000 8 H 2.160658 4.808722 0.000000 9 H 3.402603 2.643966 2.477179 0.000000 10 C 4.309888 1.110574 4.635462 2.655052 0.000000 11 C 3.784533 3.805929 5.383979 4.682232 3.012490 12 H 2.152804 5.388848 4.302430 4.966544 4.723247 13 H 1.088690 5.845927 2.489225 4.301055 5.398337 14 H 4.307619 4.269043 5.854093 5.077386 3.299436 15 S 5.061834 3.109697 6.268543 4.966895 2.681737 16 O 4.995765 3.020898 6.044204 4.857303 3.057703 17 O 5.145789 2.048819 5.874948 4.070570 1.428301 18 H 4.816484 1.814473 4.897800 2.765932 1.112794 19 H 4.027264 4.762518 5.888236 5.539862 4.060712 11 12 13 14 15 11 C 0.000000 12 H 2.694844 0.000000 13 H 4.652501 2.479497 0.000000 14 H 1.107725 3.208467 5.150164 0.000000 15 S 1.827645 4.311552 6.020787 2.412803 0.000000 16 O 2.689854 4.493905 5.900932 3.597760 1.466669 17 O 2.594151 4.967037 6.211687 2.748349 1.705557 18 H 3.720026 5.369559 5.883712 3.706138 3.541469 19 H 1.101844 2.399696 4.709505 1.763635 2.434841 16 17 18 19 16 O 0.000000 17 O 2.591997 0.000000 18 H 4.120404 1.989153 0.000000 19 H 3.047347 3.595871 4.814970 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 -2.985284 0.532434 0.335513 2 6 0 -1.850756 1.327927 0.176976 3 6 0 -0.617432 0.756166 -0.176012 4 6 0 -0.528674 -0.634866 -0.360647 5 6 0 -1.674634 -1.430613 -0.191914 6 6 0 -2.895986 -0.851718 0.151532 7 1 0 0.699503 2.265168 0.636970 8 1 0 -3.935916 0.986138 0.608996 9 1 0 -1.923307 2.403823 0.333331 10 6 0 0.554007 1.691204 -0.302588 11 6 0 0.756713 -1.282450 -0.740066 12 1 0 -1.607473 -2.508371 -0.327845 13 1 0 -3.778132 -1.476383 0.281373 14 1 0 0.909603 -1.209199 -1.834742 15 16 0 2.147845 -0.430549 0.084133 16 8 0 1.882811 -0.368543 1.525324 17 8 0 1.808418 1.085852 -0.618889 18 1 0 0.411543 2.398828 -1.149514 19 1 0 0.781110 -2.358199 -0.502939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0583409 0.7693422 0.6483610 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 344.5533409878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.008614 -0.003275 -0.004175 Ang= -1.16 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) = -0.773439384523E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089788 0.000131609 0.000135348 2 6 -0.000737508 0.000179062 -0.000108746 3 6 -0.000102166 -0.000345136 0.000379368 4 6 0.000017185 -0.000678479 -0.000509239 5 6 -0.000653726 -0.000468028 -0.000143482 6 6 -0.000034066 -0.000199639 0.000052584 7 1 0.000131913 0.000207131 0.000499051 8 1 -0.000028998 0.000055756 -0.000085404 9 1 -0.000075386 0.000077141 -0.000063784 10 6 0.000510294 0.001635992 -0.001739889 11 6 0.000717449 0.001437882 0.001966014 12 1 -0.000109057 -0.000161098 0.000032805 13 1 0.000005671 -0.000062975 -0.000038223 14 1 0.000729432 0.000245579 -0.000697956 15 16 -0.001755264 0.004576113 -0.000030046 16 8 0.001468786 -0.001487369 -0.004085867 17 8 0.000470122 -0.004181802 0.003093627 18 1 0.000229657 -0.000009229 0.000386178 19 1 -0.000694551 -0.000952510 0.000957661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576113 RMS 0.001264091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427663 RMS 0.000770687 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-03 DEPred=-9.44D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3816D-01 Trust test= 1.28D+00 RLast= 2.13D-01 DXMaxT set to 6.38D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01150 0.01440 0.01637 0.01769 Eigenvalues --- 0.02064 0.02074 0.02089 0.02123 0.02125 Eigenvalues --- 0.02145 0.04363 0.05536 0.06463 0.07143 Eigenvalues --- 0.07894 0.09804 0.11257 0.12194 0.12469 Eigenvalues --- 0.15910 0.15999 0.16000 0.16000 0.16066 Eigenvalues --- 0.18832 0.21346 0.22000 0.22652 0.23825 Eigenvalues --- 0.24637 0.25139 0.29433 0.31496 0.32117 Eigenvalues --- 0.32492 0.32608 0.33223 0.34806 0.34901 Eigenvalues --- 0.34908 0.34966 0.35488 0.39967 0.41260 Eigenvalues --- 0.42092 0.44269 0.45795 0.45941 0.46455 Eigenvalues --- 0.89707 RFO step: Lambda=-3.81663194D-04 EMin= 7.59847756D-03 Quartic linear search produced a step of 0.47800. Iteration 1 RMS(Cart)= 0.03379205 RMS(Int)= 0.00088329 Iteration 2 RMS(Cart)= 0.00089239 RMS(Int)= 0.00021987 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00021987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63554 0.00022 0.00015 0.00016 0.00035 2.63589 R2 2.64406 0.00041 -0.00051 0.00093 0.00048 2.64455 R3 2.05654 0.00003 0.00018 0.00005 0.00022 2.05676 R4 2.65410 0.00083 -0.00047 0.00328 0.00279 2.65689 R5 2.05908 0.00008 0.00014 0.00027 0.00041 2.05949 R6 2.65702 0.00071 -0.00276 0.00435 0.00153 2.65855 R7 2.84251 0.00159 -0.00513 0.00813 0.00307 2.84557 R8 2.65566 0.00093 -0.00085 0.00404 0.00316 2.65882 R9 2.81280 0.00032 -0.00391 0.00535 0.00139 2.81419 R10 2.63532 0.00010 0.00037 -0.00013 0.00027 2.63559 R11 2.05672 0.00014 0.00004 0.00059 0.00063 2.05735 R12 2.05733 0.00003 0.00013 0.00006 0.00020 2.05752 R13 2.09868 0.00053 -0.00061 0.00277 0.00216 2.10084 R14 2.69910 0.00050 -0.00194 0.00141 -0.00048 2.69862 R15 2.10288 -0.00034 -0.00085 -0.00106 -0.00191 2.10097 R16 2.09330 0.00085 -0.00207 0.00509 0.00303 2.09632 R17 3.45375 -0.00108 -0.02013 0.00674 -0.01357 3.44018 R18 2.08218 0.00112 -0.00184 0.00607 0.00424 2.08642 R19 2.77160 -0.00443 -0.00464 -0.00465 -0.00929 2.76232 R20 3.22304 -0.00410 -0.00935 -0.01234 -0.02156 3.20148 A1 2.09139 0.00018 -0.00061 0.00048 -0.00011 2.09128 A2 2.09597 -0.00013 0.00016 -0.00053 -0.00038 2.09558 A3 2.09580 -0.00005 0.00044 0.00008 0.00050 2.09631 A4 2.10680 -0.00002 0.00011 0.00074 0.00076 2.10756 A5 2.08601 -0.00005 -0.00012 -0.00084 -0.00092 2.08509 A6 2.09036 0.00007 0.00001 0.00011 0.00016 2.09052 A7 2.08425 -0.00023 0.00068 -0.00115 -0.00043 2.08381 A8 2.03976 0.00065 -0.00082 0.00052 0.00001 2.03977 A9 2.15889 -0.00042 0.00003 0.00077 0.00041 2.15931 A10 2.08628 0.00009 -0.00035 -0.00099 -0.00125 2.08503 A11 2.11579 -0.00080 0.00245 0.00243 0.00442 2.12021 A12 2.08110 0.00070 -0.00210 -0.00146 -0.00318 2.07792 A13 2.10446 -0.00014 0.00060 0.00051 0.00101 2.10547 A14 2.08910 0.00021 -0.00021 0.00097 0.00081 2.08991 A15 2.08963 -0.00007 -0.00039 -0.00147 -0.00182 2.08781 A16 2.09316 0.00012 -0.00044 0.00043 0.00000 2.09316 A17 2.09465 0.00000 0.00029 0.00030 0.00058 2.09523 A18 2.09536 -0.00012 0.00014 -0.00071 -0.00057 2.09479 A19 1.93061 0.00009 -0.00212 0.00119 -0.00090 1.92971 A20 2.02544 -0.00060 -0.00280 0.00038 -0.00288 2.02257 A21 1.93867 0.00047 0.00408 0.00172 0.00594 1.94461 A22 1.86642 0.00007 -0.00323 0.00118 -0.00197 1.86445 A23 1.90923 -0.00011 0.00263 -0.00203 0.00056 1.90980 A24 1.78585 0.00007 0.00189 -0.00289 -0.00082 1.78503 A25 1.92018 -0.00040 0.00803 -0.00383 0.00466 1.92484 A26 1.91725 0.00138 0.01100 0.01388 0.02419 1.94144 A27 1.97037 -0.00057 -0.00501 -0.01010 -0.01492 1.95545 A28 1.88575 -0.00099 -0.01714 -0.00282 -0.02010 1.86564 A29 1.84853 0.00050 0.00575 -0.00005 0.00549 1.85403 A30 1.91896 0.00001 -0.00360 0.00249 -0.00062 1.91835 A31 1.90211 -0.00089 0.00014 -0.00702 -0.00713 1.89498 A32 1.64793 0.00011 0.00606 0.01120 0.01604 1.66397 A33 1.90867 0.00048 0.01154 0.00743 0.01933 1.92800 A34 2.04916 0.00175 0.01209 0.01438 0.02616 2.07532 D1 0.00832 -0.00001 0.00203 -0.00136 0.00069 0.00901 D2 -3.12866 -0.00002 0.00289 -0.00325 -0.00028 -3.12893 D3 -3.14136 0.00003 0.00053 0.00243 0.00294 -3.13841 D4 0.00486 0.00003 0.00139 0.00055 0.00197 0.00683 D5 -0.00211 -0.00005 -0.00077 -0.00235 -0.00316 -0.00527 D6 3.13409 0.00003 -0.00128 0.00217 0.00086 3.13495 D7 -3.13563 -0.00009 0.00073 -0.00614 -0.00540 -3.14103 D8 0.00057 -0.00001 0.00022 -0.00162 -0.00138 -0.00081 D9 -0.00831 0.00009 -0.00202 0.00636 0.00438 -0.00394 D10 -3.12513 0.00005 0.00468 0.00001 0.00486 -3.12027 D11 3.12865 0.00009 -0.00289 0.00824 0.00534 3.13400 D12 0.01183 0.00006 0.00381 0.00190 0.00583 0.01766 D13 0.00215 -0.00010 0.00077 -0.00760 -0.00693 -0.00478 D14 3.13746 -0.00024 0.00113 -0.01015 -0.00907 3.12839 D15 3.11718 -0.00004 -0.00643 -0.00080 -0.00746 3.10972 D16 -0.03069 -0.00019 -0.00606 -0.00335 -0.00959 -0.04029 D17 0.97704 0.00023 0.01243 0.01868 0.03109 1.00814 D18 3.10684 -0.00006 0.00419 0.02151 0.02559 3.13243 D19 -1.14665 -0.00001 0.00779 0.01928 0.02694 -1.11971 D20 -2.13861 0.00019 0.01945 0.01206 0.03161 -2.10700 D21 -0.00881 -0.00010 0.01121 0.01489 0.02611 0.01730 D22 2.02088 -0.00005 0.01480 0.01266 0.02746 2.04834 D23 0.00397 0.00004 0.00047 0.00398 0.00454 0.00851 D24 -3.13468 -0.00001 0.00166 0.00056 0.00226 -3.13242 D25 -3.13147 0.00018 0.00009 0.00646 0.00660 -3.12487 D26 0.01308 0.00014 0.00128 0.00304 0.00431 0.01739 D27 -1.44049 0.00018 -0.00017 -0.02773 -0.02807 -1.46856 D28 0.63330 -0.00045 -0.00961 -0.02500 -0.03494 0.59835 D29 2.78191 0.00018 -0.00962 -0.01865 -0.02857 2.75335 D30 1.69484 0.00003 0.00021 -0.03027 -0.03019 1.66465 D31 -2.51456 -0.00059 -0.00924 -0.02754 -0.03706 -2.55162 D32 -0.36595 0.00003 -0.00925 -0.02119 -0.03069 -0.39663 D33 -0.00401 0.00003 -0.00047 0.00102 0.00053 -0.00349 D34 -3.14021 -0.00004 0.00004 -0.00350 -0.00349 3.13948 D35 3.13463 0.00008 -0.00166 0.00445 0.00281 3.13744 D36 -0.00157 0.00000 -0.00115 -0.00007 -0.00121 -0.00278 D37 -0.65084 0.00018 0.00244 -0.00021 0.00234 -0.64850 D38 1.51259 -0.00006 -0.00495 0.00255 -0.00239 1.51020 D39 -2.76440 -0.00013 -0.00242 -0.00053 -0.00287 -2.76727 D40 0.92488 0.00103 0.03723 0.04696 0.08426 1.00914 D41 -1.03375 0.00067 0.02235 0.03599 0.05852 -0.97523 D42 3.01972 0.00075 0.04331 0.04873 0.09162 3.11134 D43 1.06110 0.00039 0.02843 0.03775 0.06588 1.12698 D44 -1.25368 0.00080 0.03842 0.04843 0.08680 -1.16688 D45 3.07088 0.00043 0.02354 0.03745 0.06106 3.13194 D46 1.09357 -0.00073 -0.01645 -0.02423 -0.04094 1.05263 D47 -0.85943 0.00008 -0.02139 -0.02289 -0.04460 -0.90402 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.223213 0.001800 NO RMS Displacement 0.033778 0.001200 NO Predicted change in Energy=-3.590090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864796 2.466578 -0.027198 2 6 0 0.225798 3.331471 -0.117637 3 6 0 1.525069 2.831957 -0.315423 4 6 0 1.722599 1.442823 -0.417908 5 6 0 0.618112 0.577302 -0.315002 6 6 0 -0.666828 1.084544 -0.123147 7 1 0 2.669912 4.444061 0.562005 8 1 0 -1.866210 2.865571 0.123043 9 1 0 0.066527 4.406056 -0.030252 10 6 0 2.641043 3.841365 -0.371720 11 6 0 3.076122 0.864420 -0.644086 12 1 0 0.766904 -0.498906 -0.385059 13 1 0 -1.514699 0.405745 -0.046848 14 1 0 3.319619 0.867220 -1.726355 15 16 0 4.361229 1.847866 0.189833 16 8 0 4.052149 1.903091 1.617470 17 8 0 3.953004 3.310317 -0.561650 18 1 0 2.531577 4.519263 -1.246097 19 1 0 3.136743 -0.188332 -0.316909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394852 0.000000 3 C 2.434755 1.405966 0.000000 4 C 2.809865 2.428491 1.406846 0.000000 5 C 2.418928 2.788962 2.430235 1.406986 0.000000 6 C 1.399434 2.417745 2.809775 2.434052 1.394695 7 H 4.092892 2.770102 2.163198 3.296220 4.464399 8 H 1.088393 2.156730 3.419672 3.898255 3.405865 9 H 2.151498 1.089833 2.164821 3.416665 3.878748 10 C 3.781487 2.481524 1.505813 2.568789 3.840517 11 C 4.298639 3.806289 2.526853 1.489204 2.496507 12 H 3.403616 3.877640 3.416769 2.164427 1.088701 13 H 2.160970 3.405027 3.898567 3.419549 2.156437 14 H 4.791076 4.269922 3.011865 2.143321 3.061717 15 S 5.266996 4.404249 3.044260 2.737842 3.984987 16 O 5.215247 4.437548 3.314363 3.127526 4.157497 17 O 4.920237 3.753620 2.486830 2.912542 4.318763 18 H 4.151455 2.828585 2.173986 3.287069 4.479659 19 H 4.810904 4.571906 3.423396 2.161173 2.632433 6 7 8 9 10 6 C 0.000000 7 H 4.784310 0.000000 8 H 2.161293 4.822937 0.000000 9 H 3.402775 2.670173 2.476301 0.000000 10 C 4.313220 1.111718 4.638135 2.657745 0.000000 11 C 3.785433 3.799143 5.386997 4.688030 3.020873 12 H 2.152091 5.380641 4.302460 4.967400 4.727634 13 H 1.088795 5.847193 2.490616 4.301516 5.401779 14 H 4.302240 4.295638 5.857176 5.097325 3.337819 15 S 5.095290 3.120784 6.310403 5.003722 2.692288 16 O 5.095931 3.079142 6.179536 4.986482 3.115285 17 O 5.146766 2.047999 5.876211 4.072803 1.428049 18 H 4.825775 1.814945 4.893851 2.750921 1.111784 19 H 4.015583 4.738089 5.877876 5.533244 4.060440 11 12 13 14 15 11 C 0.000000 12 H 2.694112 0.000000 13 H 4.652172 2.477597 0.000000 14 H 1.109326 3.190882 5.138514 0.000000 15 S 1.820464 4.330937 6.054937 2.391317 0.000000 16 O 2.673220 4.535697 6.000150 3.576422 1.461755 17 O 2.599640 4.969164 6.212675 2.779647 1.694148 18 H 3.743904 5.388643 5.893350 3.766839 3.542016 19 H 1.104086 2.391075 4.696996 1.770358 2.429456 16 17 18 19 16 O 0.000000 17 O 2.595896 0.000000 18 H 4.166115 1.987579 0.000000 19 H 2.992297 3.600933 4.836430 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011623 0.514590 0.329234 2 6 0 -1.882311 1.319888 0.181712 3 6 0 -0.638377 0.758766 -0.156680 4 6 0 -0.535924 -0.631934 -0.342883 5 6 0 -1.677995 -1.437733 -0.181730 6 6 0 -2.907727 -0.869403 0.149832 7 1 0 0.675434 2.254619 0.689341 8 1 0 -3.969723 0.961143 0.588527 9 1 0 -1.967285 2.395621 0.334401 10 6 0 0.528003 1.704894 -0.265638 11 6 0 0.754636 -1.273275 -0.718203 12 1 0 -1.602020 -2.515409 -0.316310 13 1 0 -3.785565 -1.502169 0.270173 14 1 0 0.902018 -1.226881 -1.816716 15 16 0 2.165643 -0.409824 0.041795 16 8 0 1.986884 -0.412970 1.492576 17 8 0 1.783313 1.111198 -0.598871 18 1 0 0.383961 2.433322 -1.093110 19 1 0 0.779210 -2.343639 -0.448527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741455 0.7591137 0.6372799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9420793108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005690 -0.003921 -0.003439 Ang= -0.88 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) = -0.777523979516E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373742 0.000270894 0.000016106 2 6 0.000196093 -0.000381635 -0.000149143 3 6 -0.000227232 -0.000335785 0.000253737 4 6 -0.000053320 0.000435225 -0.000158901 5 6 -0.000147836 0.000338830 -0.000319658 6 6 0.000447970 -0.000095978 -0.000212345 7 1 -0.000097976 -0.000055847 -0.000004605 8 1 0.000045999 -0.000025254 -0.000000785 9 1 0.000092459 -0.000076111 -0.000056183 10 6 -0.000085499 -0.000035485 -0.000182381 11 6 -0.000873898 -0.000198249 -0.000344844 12 1 0.000054833 0.000061493 0.000046719 13 1 0.000032156 0.000017083 0.000080350 14 1 -0.000760541 -0.000495846 -0.000601201 15 16 0.000764393 0.003067500 -0.000361594 16 8 0.000051315 -0.000266717 0.000094616 17 8 0.000355671 -0.001636248 0.001260366 18 1 -0.000115664 -0.000058697 0.000152454 19 1 -0.000052666 -0.000529173 0.000487290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067500 RMS 0.000573064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001878016 RMS 0.000351532 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.08D-04 DEPred=-3.59D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.0733D+00 6.9139D-01 Trust test= 1.14D+00 RLast= 2.30D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00547 0.01132 0.01450 0.01633 0.01753 Eigenvalues --- 0.02064 0.02074 0.02089 0.02123 0.02125 Eigenvalues --- 0.02147 0.04367 0.05496 0.06571 0.07141 Eigenvalues --- 0.07911 0.10189 0.11586 0.12196 0.12487 Eigenvalues --- 0.15994 0.16000 0.16000 0.16010 0.16215 Eigenvalues --- 0.18708 0.21479 0.22000 0.22670 0.23972 Eigenvalues --- 0.24643 0.27078 0.28953 0.31520 0.32117 Eigenvalues --- 0.32519 0.32620 0.33292 0.34811 0.34901 Eigenvalues --- 0.34917 0.34967 0.35693 0.40004 0.41269 Eigenvalues --- 0.42100 0.44325 0.45821 0.46029 0.46822 Eigenvalues --- 0.90620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.08868929D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28421 -0.28421 Iteration 1 RMS(Cart)= 0.01942738 RMS(Int)= 0.00026815 Iteration 2 RMS(Cart)= 0.00028349 RMS(Int)= 0.00009111 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.00052 0.00010 -0.00152 -0.00140 2.63449 R2 2.64455 -0.00007 0.00014 -0.00050 -0.00033 2.64422 R3 2.05676 -0.00005 0.00006 -0.00016 -0.00009 2.05667 R4 2.65689 -0.00073 0.00079 -0.00244 -0.00166 2.65523 R5 2.05949 -0.00009 0.00012 -0.00034 -0.00022 2.05926 R6 2.65855 -0.00065 0.00043 -0.00263 -0.00222 2.65633 R7 2.84557 -0.00034 0.00087 -0.00377 -0.00286 2.84271 R8 2.65882 -0.00049 0.00090 -0.00182 -0.00095 2.65787 R9 2.81419 -0.00050 0.00039 -0.00244 -0.00208 2.81211 R10 2.63559 -0.00052 0.00008 -0.00135 -0.00126 2.63433 R11 2.05735 -0.00006 0.00018 -0.00025 -0.00008 2.05727 R12 2.05752 -0.00003 0.00006 -0.00009 -0.00003 2.05749 R13 2.10084 -0.00004 0.00061 -0.00056 0.00005 2.10090 R14 2.69862 -0.00002 -0.00014 -0.00114 -0.00123 2.69739 R15 2.10097 -0.00014 -0.00054 -0.00050 -0.00104 2.09993 R16 2.09632 0.00042 0.00086 0.00077 0.00163 2.09795 R17 3.44018 0.00177 -0.00386 0.00685 0.00293 3.44311 R18 2.08642 0.00065 0.00120 0.00145 0.00266 2.08908 R19 2.76232 0.00007 -0.00264 -0.00003 -0.00267 2.75964 R20 3.20148 -0.00188 -0.00613 -0.00671 -0.01281 3.18866 A1 2.09128 -0.00006 -0.00003 -0.00056 -0.00058 2.09070 A2 2.09558 0.00003 -0.00011 0.00036 0.00024 2.09583 A3 2.09631 0.00002 0.00014 0.00020 0.00034 2.09665 A4 2.10756 -0.00001 0.00022 0.00014 0.00032 2.10789 A5 2.08509 0.00009 -0.00026 0.00067 0.00042 2.08552 A6 2.09052 -0.00008 0.00005 -0.00081 -0.00074 2.08978 A7 2.08381 0.00011 -0.00012 0.00075 0.00064 2.08445 A8 2.03977 -0.00029 0.00000 -0.00268 -0.00253 2.03724 A9 2.15931 0.00018 0.00012 0.00194 0.00189 2.16120 A10 2.08503 0.00008 -0.00036 -0.00035 -0.00066 2.08437 A11 2.12021 0.00004 0.00126 0.00318 0.00419 2.12440 A12 2.07792 -0.00012 -0.00090 -0.00285 -0.00356 2.07436 A13 2.10547 -0.00008 0.00029 0.00028 0.00052 2.10599 A14 2.08991 -0.00002 0.00023 -0.00075 -0.00049 2.08942 A15 2.08781 0.00010 -0.00052 0.00046 -0.00003 2.08778 A16 2.09316 -0.00004 0.00000 -0.00025 -0.00024 2.09292 A17 2.09523 0.00002 0.00017 0.00004 0.00020 2.09543 A18 2.09479 0.00003 -0.00016 0.00020 0.00004 2.09482 A19 1.92971 -0.00011 -0.00026 -0.00113 -0.00137 1.92834 A20 2.02257 0.00005 -0.00082 0.00073 -0.00026 2.02231 A21 1.94461 -0.00010 0.00169 -0.00138 0.00037 1.94498 A22 1.86445 0.00000 -0.00056 0.00098 0.00048 1.86493 A23 1.90980 0.00002 0.00016 0.00009 0.00024 1.91003 A24 1.78503 0.00016 -0.00023 0.00092 0.00073 1.78576 A25 1.92484 -0.00064 0.00132 -0.00435 -0.00292 1.92192 A26 1.94144 -0.00022 0.00687 0.00284 0.00935 1.95079 A27 1.95545 0.00012 -0.00424 -0.00288 -0.00701 1.94844 A28 1.86564 0.00070 -0.00571 0.00810 0.00241 1.86805 A29 1.85403 -0.00004 0.00156 -0.00048 0.00102 1.85505 A30 1.91835 0.00012 -0.00017 -0.00292 -0.00288 1.91547 A31 1.89498 -0.00029 -0.00203 -0.00379 -0.00587 1.88911 A32 1.66397 0.00004 0.00456 0.00566 0.00970 1.67368 A33 1.92800 0.00013 0.00549 0.00162 0.00727 1.93528 A34 2.07532 0.00027 0.00744 0.00300 0.01029 2.08561 D1 0.00901 -0.00002 0.00020 -0.00135 -0.00114 0.00787 D2 -3.12893 0.00004 -0.00008 -0.00105 -0.00111 -3.13004 D3 -3.13841 -0.00005 0.00084 -0.00155 -0.00071 -3.13912 D4 0.00683 0.00001 0.00056 -0.00125 -0.00068 0.00615 D5 -0.00527 -0.00003 -0.00090 0.00077 -0.00013 -0.00541 D6 3.13495 -0.00005 0.00024 -0.00226 -0.00203 3.13292 D7 -3.14103 0.00000 -0.00154 0.00097 -0.00056 3.14159 D8 -0.00081 -0.00002 -0.00039 -0.00206 -0.00246 -0.00327 D9 -0.00394 0.00009 0.00124 0.00061 0.00185 -0.00208 D10 -3.12027 0.00015 0.00138 0.00019 0.00161 -3.11866 D11 3.13400 0.00003 0.00152 0.00031 0.00182 3.13582 D12 0.01766 0.00009 0.00166 -0.00011 0.00158 0.01924 D13 -0.00478 -0.00011 -0.00197 0.00070 -0.00129 -0.00607 D14 3.12839 -0.00018 -0.00258 -0.00163 -0.00421 3.12419 D15 3.10972 -0.00018 -0.00212 0.00107 -0.00110 3.10862 D16 -0.04029 -0.00025 -0.00273 -0.00126 -0.00402 -0.04431 D17 1.00814 -0.00010 0.00884 0.00884 0.01769 1.02583 D18 3.13243 -0.00015 0.00727 0.00979 0.01705 -3.13370 D19 -1.11971 0.00002 0.00766 0.01046 0.01810 -1.10161 D20 -2.10700 -0.00004 0.00898 0.00843 0.01747 -2.08953 D21 0.01730 -0.00009 0.00742 0.00937 0.01683 0.03412 D22 2.04834 0.00008 0.00781 0.01005 0.01787 2.06621 D23 0.00851 0.00007 0.00129 -0.00128 0.00004 0.00855 D24 -3.13242 0.00005 0.00064 0.00127 0.00192 -3.13049 D25 -3.12487 0.00013 0.00188 0.00096 0.00283 -3.12204 D26 0.01739 0.00011 0.00123 0.00351 0.00472 0.02211 D27 -1.46856 -0.00054 -0.00798 -0.02363 -0.03163 -1.50018 D28 0.59835 -0.00023 -0.00993 -0.01454 -0.02459 0.57377 D29 2.75335 -0.00015 -0.00812 -0.01835 -0.02659 2.72676 D30 1.66465 -0.00061 -0.00858 -0.02594 -0.03451 1.63014 D31 -2.55162 -0.00030 -0.01053 -0.01685 -0.02748 -2.57910 D32 -0.39663 -0.00022 -0.00872 -0.02066 -0.02948 -0.42611 D33 -0.00349 0.00001 0.00015 0.00055 0.00068 -0.00280 D34 3.13948 0.00003 -0.00099 0.00358 0.00258 -3.14113 D35 3.13744 0.00002 0.00080 -0.00200 -0.00120 3.13624 D36 -0.00278 0.00005 -0.00034 0.00103 0.00069 -0.00209 D37 -0.64850 -0.00001 0.00066 -0.00337 -0.00264 -0.65114 D38 1.51020 -0.00012 -0.00068 -0.00357 -0.00423 1.50598 D39 -2.76727 -0.00003 -0.00082 -0.00270 -0.00346 -2.77073 D40 1.00914 0.00037 0.02395 0.02113 0.04506 1.05420 D41 -0.97523 0.00029 0.01663 0.01800 0.03471 -0.94051 D42 3.11134 -0.00010 0.02604 0.02258 0.04850 -3.12334 D43 1.12698 -0.00018 0.01872 0.01945 0.03815 1.16513 D44 -1.16688 0.00029 0.02467 0.02492 0.04955 -1.11733 D45 3.13194 0.00021 0.01735 0.02180 0.03921 -3.11204 D46 1.05263 -0.00034 -0.01164 -0.00967 -0.02142 1.03121 D47 -0.90402 -0.00007 -0.01268 -0.00842 -0.02119 -0.92521 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.114231 0.001800 NO RMS Displacement 0.019425 0.001200 NO Predicted change in Energy=-7.827161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867842 2.467720 -0.037836 2 6 0 0.222575 3.332154 -0.123224 3 6 0 1.522435 2.833214 -0.312133 4 6 0 1.721660 1.445410 -0.413211 5 6 0 0.617272 0.579903 -0.316123 6 6 0 -0.668492 1.085906 -0.131517 7 1 0 2.666017 4.434365 0.581181 8 1 0 -1.870172 2.866535 0.106290 9 1 0 0.063101 4.406826 -0.038793 10 6 0 2.634869 3.844669 -0.360768 11 6 0 3.072975 0.863123 -0.635330 12 1 0 0.767499 -0.496246 -0.383349 13 1 0 -1.515933 0.406363 -0.057309 14 1 0 3.303000 0.835244 -1.721071 15 16 0 4.376223 1.856714 0.160944 16 8 0 4.112598 1.889791 1.596911 17 8 0 3.946323 3.318830 -0.563358 18 1 0 2.519724 4.533837 -1.224844 19 1 0 3.130041 -0.181947 -0.279400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394112 0.000000 3 C 2.433567 1.405085 0.000000 4 C 2.809189 2.427169 1.405669 0.000000 5 C 2.418029 2.787093 2.428322 1.406485 0.000000 6 C 1.399260 2.416548 2.808179 2.433397 1.394026 7 H 4.091337 2.771546 2.160897 3.288537 4.456388 8 H 1.088343 2.156169 3.418475 3.897529 3.405070 9 H 2.150997 1.089716 2.163475 3.414819 3.876772 10 C 3.777467 2.477552 1.504299 2.567712 3.838149 11 C 4.296716 3.805673 2.527823 1.488103 2.492505 12 H 3.402766 3.875726 3.414718 2.163641 1.088661 13 H 2.160924 3.403969 3.896950 3.418814 2.155845 14 H 4.784787 4.275125 3.024467 2.140897 3.041745 15 S 5.283281 4.417066 3.053107 2.746913 3.998443 16 O 5.273631 4.491276 3.353124 3.155100 4.194378 17 O 4.916986 3.749693 2.484788 2.912280 4.318035 18 H 4.141670 2.816825 2.172498 3.291509 4.480926 19 H 4.802308 4.563623 3.417113 2.156325 2.625980 6 7 8 9 10 6 C 0.000000 7 H 4.779025 0.000000 8 H 2.161302 4.822927 0.000000 9 H 3.401814 2.675873 2.476104 0.000000 10 C 4.309934 1.111746 4.633604 2.652108 0.000000 11 C 3.781804 3.794639 5.385013 4.687540 3.026044 12 H 2.151440 5.370812 4.301784 4.965381 4.725582 13 H 1.088779 5.841333 2.490922 4.300860 5.398443 14 H 4.285121 4.319697 5.850393 5.107171 3.369490 15 S 5.111637 3.121809 6.327730 5.014577 2.693782 16 O 5.147089 3.098251 6.242557 5.040775 3.136516 17 O 5.144800 2.047821 5.872360 4.066733 1.427396 18 H 4.821651 1.814669 4.880881 2.730905 1.111233 19 H 4.007266 4.718713 5.868912 5.524568 4.057764 11 12 13 14 15 11 C 0.000000 12 H 2.688233 0.000000 13 H 4.647668 2.476907 0.000000 14 H 1.110190 3.160875 5.116069 0.000000 15 S 1.822013 4.342300 6.071956 2.395242 0.000000 16 O 2.667915 4.561173 6.051228 3.574426 1.460341 17 O 2.607377 4.969118 6.210861 2.814669 1.687368 18 H 3.758691 5.392601 5.889457 3.813051 3.540337 19 H 1.105492 2.385623 4.688338 1.772853 2.429611 16 17 18 19 16 O 0.000000 17 O 2.595489 0.000000 18 H 4.182168 1.987207 0.000000 19 H 2.962779 3.605882 4.848193 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021583 0.509905 0.324445 2 6 0 -1.893353 1.316237 0.181361 3 6 0 -0.646971 0.756915 -0.147203 4 6 0 -0.540218 -0.632661 -0.330471 5 6 0 -1.681380 -1.439900 -0.174537 6 6 0 -2.913703 -0.874089 0.148803 7 1 0 0.663529 2.244287 0.712909 8 1 0 -3.981973 0.955320 0.576924 9 1 0 -1.980651 2.392249 0.329876 10 6 0 0.515109 1.706733 -0.248854 11 6 0 0.749471 -1.276207 -0.700608 12 1 0 -1.601861 -2.517766 -0.305170 13 1 0 -3.790304 -1.508860 0.267450 14 1 0 0.881586 -1.260491 -1.802796 15 16 0 2.174130 -0.398430 0.020214 16 8 0 2.039544 -0.425234 1.474093 17 8 0 1.770224 1.120660 -0.593331 18 1 0 0.366010 2.444984 -1.065918 19 1 0 0.775211 -2.339849 -0.400413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0856362 0.7547321 0.6324434 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7599193965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001089 -0.002115 -0.001368 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778525534624E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252277 0.000227023 0.000026029 2 6 -0.000475279 0.000319326 0.000038067 3 6 0.000051656 -0.000282965 0.000113117 4 6 0.000330848 0.000509775 -0.000087393 5 6 -0.000467094 -0.000405259 -0.000167372 6 6 -0.000079004 -0.000278123 0.000002996 7 1 0.000028555 0.000092170 0.000039213 8 1 -0.000018815 -0.000034133 0.000007339 9 1 -0.000032393 0.000072634 -0.000011643 10 6 0.000275557 0.000261886 0.000271485 11 6 -0.000127640 -0.000740771 -0.000866765 12 1 0.000007242 -0.000061313 -0.000030982 13 1 -0.000039720 0.000011113 -0.000000702 14 1 -0.000568430 -0.000440527 0.000014704 15 16 0.000817685 0.001102554 -0.001095743 16 8 -0.000310780 0.000035179 0.001397661 17 8 0.000481734 -0.000389917 0.000185360 18 1 -0.000021012 0.000151685 -0.000093695 19 1 0.000399166 -0.000150338 0.000258323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397661 RMS 0.000404460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431234 RMS 0.000277545 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.00D-04 DEPred=-7.83D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.1628D+00 4.2174D-01 Trust test= 1.28D+00 RLast= 1.41D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00336 0.01135 0.01460 0.01627 0.01832 Eigenvalues --- 0.02065 0.02074 0.02091 0.02123 0.02125 Eigenvalues --- 0.02147 0.04420 0.05483 0.06636 0.07143 Eigenvalues --- 0.07926 0.10208 0.11581 0.12178 0.12468 Eigenvalues --- 0.15982 0.16000 0.16000 0.16012 0.16113 Eigenvalues --- 0.18951 0.21706 0.22000 0.22678 0.24158 Eigenvalues --- 0.24658 0.26702 0.27272 0.31670 0.32144 Eigenvalues --- 0.32527 0.32756 0.33486 0.34815 0.34903 Eigenvalues --- 0.34910 0.34970 0.35710 0.40078 0.41282 Eigenvalues --- 0.42282 0.44395 0.45826 0.46239 0.51586 Eigenvalues --- 0.94175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.50667197D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35684 -0.29654 -0.06029 Iteration 1 RMS(Cart)= 0.01546321 RMS(Int)= 0.00016194 Iteration 2 RMS(Cart)= 0.00017359 RMS(Int)= 0.00006049 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00025 -0.00048 0.00068 0.00022 2.63471 R2 2.64422 0.00035 -0.00009 0.00076 0.00070 2.64492 R3 2.05667 0.00001 -0.00002 0.00005 0.00003 2.05670 R4 2.65523 0.00075 -0.00043 0.00212 0.00168 2.65691 R5 2.05926 0.00008 -0.00005 0.00030 0.00025 2.05951 R6 2.65633 0.00041 -0.00070 0.00115 0.00042 2.65675 R7 2.84271 0.00070 -0.00084 0.00189 0.00108 2.84380 R8 2.65787 0.00074 -0.00015 0.00201 0.00185 2.65972 R9 2.81211 0.00057 -0.00066 0.00197 0.00128 2.81339 R10 2.63433 0.00020 -0.00043 0.00060 0.00017 2.63450 R11 2.05727 0.00006 0.00001 0.00023 0.00024 2.05751 R12 2.05749 0.00002 0.00000 0.00011 0.00011 2.05761 R13 2.10090 0.00008 0.00015 0.00016 0.00031 2.10121 R14 2.69739 0.00030 -0.00047 0.00021 -0.00023 2.69716 R15 2.09993 0.00017 -0.00049 0.00066 0.00017 2.10010 R16 2.09795 -0.00012 0.00076 -0.00091 -0.00015 2.09780 R17 3.44311 0.00118 0.00023 0.00367 0.00386 3.44697 R18 2.08908 0.00025 0.00120 0.00041 0.00161 2.09069 R19 2.75964 0.00143 -0.00151 0.00155 0.00004 2.75968 R20 3.18866 -0.00040 -0.00587 -0.00209 -0.00795 3.18071 A1 2.09070 0.00003 -0.00021 -0.00012 -0.00033 2.09037 A2 2.09583 0.00002 0.00006 0.00037 0.00043 2.09625 A3 2.09665 -0.00006 0.00015 -0.00025 -0.00010 2.09655 A4 2.10789 0.00000 0.00016 0.00020 0.00034 2.10822 A5 2.08552 -0.00002 0.00010 -0.00028 -0.00017 2.08535 A6 2.08978 0.00002 -0.00026 0.00008 -0.00016 2.08961 A7 2.08445 -0.00003 0.00020 0.00004 0.00025 2.08470 A8 2.03724 0.00006 -0.00090 -0.00044 -0.00124 2.03600 A9 2.16120 -0.00003 0.00070 0.00045 0.00103 2.16223 A10 2.08437 -0.00011 -0.00031 -0.00079 -0.00107 2.08331 A11 2.12440 0.00011 0.00176 0.00208 0.00366 2.12806 A12 2.07436 -0.00001 -0.00146 -0.00130 -0.00262 2.07173 A13 2.10599 0.00004 0.00025 0.00056 0.00077 2.10676 A14 2.08942 -0.00002 -0.00013 -0.00031 -0.00042 2.08900 A15 2.08778 -0.00002 -0.00012 -0.00025 -0.00035 2.08743 A16 2.09292 0.00007 -0.00009 0.00013 0.00005 2.09297 A17 2.09543 -0.00007 0.00011 -0.00034 -0.00024 2.09520 A18 2.09482 0.00000 -0.00002 0.00021 0.00019 2.09501 A19 1.92834 0.00003 -0.00054 0.00107 0.00054 1.92888 A20 2.02231 0.00005 -0.00026 -0.00012 -0.00050 2.02181 A21 1.94498 0.00001 0.00049 -0.00037 0.00016 1.94514 A22 1.86493 -0.00004 0.00005 0.00032 0.00042 1.86536 A23 1.91003 -0.00005 0.00012 -0.00049 -0.00038 1.90966 A24 1.78576 0.00000 0.00021 -0.00055 -0.00031 1.78544 A25 1.92192 -0.00027 -0.00076 -0.00138 -0.00211 1.91981 A26 1.95079 -0.00038 0.00479 0.00047 0.00499 1.95578 A27 1.94844 0.00041 -0.00340 0.00198 -0.00134 1.94710 A28 1.86805 0.00052 -0.00035 0.00520 0.00488 1.87294 A29 1.85505 -0.00014 0.00070 -0.00114 -0.00048 1.85457 A30 1.91547 -0.00013 -0.00106 -0.00508 -0.00601 1.90946 A31 1.88911 -0.00011 -0.00253 -0.00255 -0.00511 1.88400 A32 1.67368 0.00033 0.00443 0.00401 0.00813 1.68180 A33 1.93528 -0.00007 0.00376 -0.00068 0.00318 1.93845 A34 2.08561 0.00000 0.00525 -0.00050 0.00465 2.09026 D1 0.00787 0.00001 -0.00037 -0.00026 -0.00062 0.00725 D2 -3.13004 0.00004 -0.00041 -0.00127 -0.00168 -3.13172 D3 -3.13912 -0.00001 -0.00008 0.00019 0.00011 -3.13901 D4 0.00615 0.00001 -0.00012 -0.00082 -0.00094 0.00521 D5 -0.00541 -0.00003 -0.00024 0.00028 0.00004 -0.00536 D6 3.13292 -0.00001 -0.00067 0.00087 0.00019 3.13311 D7 3.14159 0.00000 -0.00053 -0.00017 -0.00070 3.14089 D8 -0.00327 0.00002 -0.00096 0.00041 -0.00055 -0.00382 D9 -0.00208 0.00004 0.00093 -0.00052 0.00041 -0.00168 D10 -3.11866 0.00010 0.00087 -0.00243 -0.00155 -3.12020 D11 3.13582 0.00001 0.00097 0.00050 0.00146 3.13728 D12 0.01924 0.00007 0.00092 -0.00142 -0.00049 0.01876 D13 -0.00607 -0.00007 -0.00088 0.00127 0.00039 -0.00569 D14 3.12419 -0.00008 -0.00205 -0.00044 -0.00248 3.12171 D15 3.10862 -0.00013 -0.00084 0.00332 0.00245 3.11107 D16 -0.04431 -0.00014 -0.00201 0.00161 -0.00041 -0.04472 D17 1.02583 -0.00004 0.00819 0.00779 0.01599 1.04182 D18 -3.13370 -0.00004 0.00763 0.00898 0.01662 -3.11708 D19 -1.10161 -0.00001 0.00808 0.00791 0.01599 -1.08562 D20 -2.08953 0.00002 0.00814 0.00578 0.01396 -2.07557 D21 0.03412 0.00002 0.00758 0.00698 0.01458 0.04870 D22 2.06621 0.00006 0.00803 0.00591 0.01395 2.08016 D23 0.00855 0.00005 0.00029 -0.00126 -0.00097 0.00758 D24 -3.13049 0.00000 0.00082 -0.00165 -0.00082 -3.13132 D25 -3.12204 0.00006 0.00141 0.00037 0.00176 -3.12027 D26 0.02211 0.00001 0.00194 -0.00002 0.00191 0.02401 D27 -1.50018 -0.00041 -0.01298 -0.01696 -0.02993 -1.53011 D28 0.57377 -0.00017 -0.01088 -0.01105 -0.02200 0.55177 D29 2.72676 -0.00032 -0.01121 -0.01588 -0.02715 2.69960 D30 1.63014 -0.00042 -0.01414 -0.01865 -0.03276 1.59737 D31 -2.57910 -0.00018 -0.01204 -0.01275 -0.02483 -2.60393 D32 -0.42611 -0.00033 -0.01237 -0.01757 -0.02999 -0.45610 D33 -0.00280 -0.00001 0.00028 0.00048 0.00075 -0.00205 D34 -3.14113 -0.00003 0.00071 -0.00010 0.00061 -3.14053 D35 3.13624 0.00004 -0.00026 0.00087 0.00061 3.13685 D36 -0.00209 0.00002 0.00017 0.00029 0.00046 -0.00162 D37 -0.65114 0.00001 -0.00080 -0.00610 -0.00686 -0.65800 D38 1.50598 0.00005 -0.00165 -0.00453 -0.00617 1.49981 D39 -2.77073 -0.00003 -0.00141 -0.00519 -0.00656 -2.77729 D40 1.05420 0.00012 0.02116 0.00970 0.03083 1.08503 D41 -0.94051 0.00009 0.01592 0.00947 0.02543 -0.91508 D42 -3.12334 -0.00010 0.02283 0.01163 0.03441 -3.08893 D43 1.16513 -0.00013 0.01759 0.01141 0.02901 1.19414 D44 -1.11733 -0.00004 0.02292 0.01052 0.03342 -1.08391 D45 -3.11204 -0.00008 0.01767 0.01030 0.02802 -3.08402 D46 1.03121 0.00002 -0.01011 -0.00092 -0.01112 1.02009 D47 -0.92521 0.00002 -0.01025 0.00026 -0.01005 -0.93526 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.079993 0.001800 NO RMS Displacement 0.015464 0.001200 NO Predicted change in Energy=-3.495795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871781 2.468562 -0.044789 2 6 0 0.219174 3.333045 -0.124491 3 6 0 1.520885 2.834252 -0.307574 4 6 0 1.721286 1.446421 -0.409069 5 6 0 0.615095 0.580912 -0.318549 6 6 0 -0.671652 1.086529 -0.139108 7 1 0 2.669203 4.427581 0.596061 8 1 0 -1.874966 2.866939 0.094659 9 1 0 0.059043 4.407840 -0.041188 10 6 0 2.632223 3.847953 -0.352101 11 6 0 3.071987 0.859874 -0.628238 12 1 0 0.765381 -0.495294 -0.386805 13 1 0 -1.519483 0.406889 -0.069513 14 1 0 3.289724 0.803911 -1.715346 15 16 0 4.387632 1.864580 0.137808 16 8 0 4.154928 1.887079 1.579336 17 8 0 3.942481 3.325486 -0.569737 18 1 0 2.510865 4.546679 -1.207726 19 1 0 3.131851 -0.176825 -0.246570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394226 0.000000 3 C 2.434675 1.405975 0.000000 4 C 2.810955 2.428307 1.405893 0.000000 5 C 2.418464 2.787229 2.428604 1.407465 0.000000 6 C 1.399630 2.416737 2.808939 2.434862 1.394118 7 H 4.097196 2.778461 2.161917 3.285749 4.455640 8 H 1.088361 2.156549 3.419747 3.899313 3.405446 9 H 2.151104 1.089846 2.164283 3.415902 3.877048 10 C 3.778255 2.477850 1.504873 2.569126 3.839725 11 C 4.299022 3.809052 2.531187 1.488780 2.491996 12 H 3.403192 3.875994 3.415105 2.164372 1.088790 13 H 2.161162 3.404165 3.897769 3.420308 2.156090 14 H 4.783299 4.284345 3.038568 2.139901 3.025626 15 S 5.297128 4.427328 3.058899 2.753786 4.010998 16 O 5.314482 4.525926 3.375759 3.173413 4.223560 17 O 4.918029 3.749842 2.484787 2.913830 4.320565 18 H 4.136821 2.810366 2.173187 3.297406 4.484629 19 H 4.802901 4.562650 3.415482 2.156624 2.629336 6 7 8 9 10 6 C 0.000000 7 H 4.781675 0.000000 8 H 2.161591 4.830784 0.000000 9 H 3.402148 2.686896 2.476534 0.000000 10 C 4.311197 1.111912 4.634300 2.651678 0.000000 11 C 3.782255 3.793372 5.387321 4.691536 3.032863 12 H 2.151413 5.368916 4.302075 4.965791 4.727589 13 H 1.088839 5.844146 2.491017 4.301181 5.399763 14 H 4.272809 4.342653 5.848609 5.121368 3.399550 15 S 5.126246 3.119610 6.342454 5.023633 2.693556 16 O 5.185538 3.102960 6.286813 5.075097 3.145490 17 O 5.146707 2.048155 5.873191 4.065949 1.427275 18 H 4.821100 1.814636 4.873730 2.718735 1.111324 19 H 4.009270 4.703681 5.869340 5.522995 4.057043 11 12 13 14 15 11 C 0.000000 12 H 2.686113 0.000000 13 H 4.647469 2.476936 0.000000 14 H 1.110111 3.134527 5.098516 0.000000 15 S 1.824057 4.354874 6.087845 2.400959 0.000000 16 O 2.664825 4.585896 6.091684 3.574459 1.460362 17 O 2.615420 4.972503 6.213009 2.845497 1.683159 18 H 3.774016 5.398344 5.888726 3.856503 3.539262 19 H 1.106345 2.391918 4.691160 1.773152 2.427357 16 17 18 19 16 O 0.000000 17 O 2.594738 0.000000 18 H 4.188572 1.986924 0.000000 19 H 2.939441 3.609395 4.860137 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030091 0.509393 0.319273 2 6 0 -1.900899 1.315364 0.180704 3 6 0 -0.651695 0.755228 -0.139459 4 6 0 -0.543272 -0.634889 -0.319333 5 6 0 -1.686742 -1.441575 -0.168685 6 6 0 -2.920974 -0.875279 0.146820 7 1 0 0.662712 2.236725 0.727367 8 1 0 -3.992126 0.955088 0.564987 9 1 0 -1.989364 2.391971 0.325124 10 6 0 0.509637 1.707166 -0.238285 11 6 0 0.746339 -1.283469 -0.683629 12 1 0 -1.606848 -2.519784 -0.297317 13 1 0 -3.798321 -1.509800 0.261781 14 1 0 0.865537 -1.298005 -1.787226 15 16 0 2.180433 -0.391466 0.005492 16 8 0 2.075027 -0.426845 1.461616 17 8 0 1.762951 1.124642 -0.594633 18 1 0 0.356272 2.452595 -1.048133 19 1 0 0.777562 -2.339345 -0.354766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0928973 0.7509175 0.6284956 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5236959223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000367 -0.001358 -0.000654 Ang= 0.18 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) = -0.778954917034E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154093 0.000173322 -0.000026707 2 6 -0.000147715 -0.000103336 -0.000031516 3 6 -0.000066583 -0.000340861 0.000033298 4 6 0.000111600 0.000565322 -0.000000949 5 6 -0.000265592 0.000032898 -0.000089446 6 6 0.000240734 -0.000132935 -0.000010080 7 1 -0.000023119 -0.000019777 -0.000025805 8 1 0.000033959 -0.000032511 0.000014801 9 1 0.000023216 -0.000030983 0.000015526 10 6 -0.000120910 -0.000006108 0.000448629 11 6 -0.000231162 -0.000350501 -0.000576681 12 1 0.000022571 0.000028891 -0.000028514 13 1 0.000009296 0.000030294 -0.000018134 14 1 -0.000314383 -0.000220534 0.000273940 15 16 0.000536457 -0.000230400 -0.001156937 16 8 -0.000356818 0.000174693 0.001526749 17 8 0.000180939 0.000271333 -0.000398802 18 1 -0.000032392 0.000094855 -0.000061427 19 1 0.000245812 0.000096338 0.000112055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526749 RMS 0.000329362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566606 RMS 0.000193302 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.29D-05 DEPred=-3.50D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.1628D+00 3.3323D-01 Trust test= 1.23D+00 RLast= 1.11D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.01149 0.01449 0.01626 0.01897 Eigenvalues --- 0.02065 0.02078 0.02092 0.02124 0.02125 Eigenvalues --- 0.02149 0.04368 0.05472 0.06545 0.07084 Eigenvalues --- 0.07677 0.10332 0.11272 0.12198 0.12479 Eigenvalues --- 0.15921 0.16000 0.16000 0.16014 0.16106 Eigenvalues --- 0.19101 0.21661 0.22001 0.22679 0.24116 Eigenvalues --- 0.24676 0.26264 0.28555 0.31716 0.32136 Eigenvalues --- 0.32539 0.32911 0.33693 0.34816 0.34905 Eigenvalues --- 0.34910 0.34971 0.35873 0.40218 0.41284 Eigenvalues --- 0.42247 0.44427 0.45825 0.46162 0.55027 Eigenvalues --- 0.92739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.75462238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58282 -0.44459 -0.27320 0.13497 Iteration 1 RMS(Cart)= 0.01235579 RMS(Int)= 0.00010113 Iteration 2 RMS(Cart)= 0.00011529 RMS(Int)= 0.00002403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63471 -0.00023 -0.00011 -0.00070 -0.00081 2.63389 R2 2.64492 -0.00001 0.00030 -0.00013 0.00017 2.64508 R3 2.05670 -0.00004 -0.00002 -0.00014 -0.00016 2.05654 R4 2.65691 -0.00005 0.00037 -0.00012 0.00026 2.65717 R5 2.05951 -0.00003 0.00006 -0.00012 -0.00007 2.05945 R6 2.65675 -0.00027 -0.00027 -0.00061 -0.00088 2.65588 R7 2.84380 0.00004 -0.00018 0.00024 0.00005 2.84385 R8 2.65972 0.00001 0.00052 0.00006 0.00059 2.66031 R9 2.81339 -0.00003 0.00027 0.00002 0.00029 2.81367 R10 2.63450 -0.00028 -0.00011 -0.00083 -0.00094 2.63356 R11 2.05751 -0.00002 0.00005 -0.00006 -0.00002 2.05750 R12 2.05761 -0.00003 0.00004 -0.00011 -0.00007 2.05754 R13 2.10121 -0.00003 -0.00010 0.00004 -0.00006 2.10115 R14 2.69716 0.00022 -0.00024 0.00047 0.00023 2.69739 R15 2.10010 0.00011 0.00021 0.00026 0.00047 2.10057 R16 2.09780 -0.00032 -0.00027 -0.00117 -0.00144 2.09636 R17 3.44697 0.00034 0.00449 -0.00121 0.00330 3.45027 R18 2.09069 -0.00004 0.00073 -0.00018 0.00055 2.09124 R19 2.75968 0.00157 0.00091 0.00126 0.00217 2.76186 R20 3.18071 0.00032 -0.00350 0.00060 -0.00291 3.17780 A1 2.09037 0.00000 -0.00026 0.00004 -0.00021 2.09016 A2 2.09625 0.00002 0.00034 0.00003 0.00036 2.09662 A3 2.09655 -0.00002 -0.00008 -0.00007 -0.00015 2.09640 A4 2.10822 0.00000 0.00014 0.00004 0.00018 2.10840 A5 2.08535 0.00002 0.00008 0.00003 0.00012 2.08546 A6 2.08961 -0.00002 -0.00022 -0.00007 -0.00029 2.08932 A7 2.08470 0.00001 0.00029 -0.00002 0.00027 2.08497 A8 2.03600 -0.00009 -0.00107 -0.00020 -0.00128 2.03472 A9 2.16223 0.00008 0.00081 0.00023 0.00104 2.16327 A10 2.08331 -0.00001 -0.00054 -0.00011 -0.00065 2.08265 A11 2.12806 0.00023 0.00212 0.00149 0.00362 2.13168 A12 2.07173 -0.00022 -0.00159 -0.00138 -0.00298 2.06875 A13 2.10676 0.00001 0.00038 0.00012 0.00051 2.10726 A14 2.08900 -0.00003 -0.00042 -0.00015 -0.00057 2.08843 A15 2.08743 0.00003 0.00004 0.00003 0.00006 2.08749 A16 2.09297 -0.00001 0.00000 -0.00007 -0.00007 2.09290 A17 2.09520 -0.00001 -0.00019 0.00001 -0.00018 2.09502 A18 2.09501 0.00002 0.00019 0.00006 0.00025 2.09526 A19 1.92888 0.00000 0.00025 0.00067 0.00092 1.92980 A20 2.02181 0.00001 0.00006 -0.00108 -0.00101 2.02080 A21 1.94514 -0.00003 -0.00066 -0.00003 -0.00069 1.94444 A22 1.86536 0.00005 0.00058 0.00080 0.00140 1.86676 A23 1.90966 -0.00001 -0.00026 0.00001 -0.00025 1.90940 A24 1.78544 -0.00002 0.00003 -0.00040 -0.00039 1.78505 A25 1.91981 -0.00005 -0.00226 0.00074 -0.00158 1.91823 A26 1.95578 -0.00025 0.00094 0.00139 0.00234 1.95813 A27 1.94710 0.00021 0.00027 -0.00003 0.00023 1.94733 A28 1.87294 0.00027 0.00589 -0.00005 0.00588 1.87882 A29 1.85457 -0.00007 -0.00088 0.00010 -0.00075 1.85382 A30 1.90946 -0.00010 -0.00382 -0.00222 -0.00609 1.90337 A31 1.88400 0.00000 -0.00283 -0.00103 -0.00384 1.88016 A32 1.68180 0.00013 0.00391 0.00121 0.00524 1.68704 A33 1.93845 -0.00015 0.00025 -0.00142 -0.00121 1.93724 A34 2.09026 -0.00027 0.00060 -0.00152 -0.00089 2.08937 D1 0.00725 0.00000 -0.00061 -0.00023 -0.00085 0.00640 D2 -3.13172 0.00002 -0.00109 0.00007 -0.00104 -3.13276 D3 -3.13901 -0.00001 -0.00043 0.00001 -0.00041 -3.13943 D4 0.00521 0.00001 -0.00091 0.00031 -0.00060 0.00460 D5 -0.00536 0.00000 0.00043 0.00056 0.00100 -0.00436 D6 3.13311 0.00001 -0.00029 0.00137 0.00109 3.13420 D7 3.14089 0.00002 0.00025 0.00032 0.00057 3.14147 D8 -0.00382 0.00002 -0.00047 0.00113 0.00065 -0.00317 D9 -0.00168 -0.00001 -0.00010 -0.00066 -0.00077 -0.00244 D10 -3.12020 0.00003 -0.00133 -0.00102 -0.00239 -3.12259 D11 3.13728 -0.00002 0.00038 -0.00096 -0.00058 3.13670 D12 0.01876 0.00001 -0.00085 -0.00133 -0.00220 0.01656 D13 -0.00569 0.00000 0.00098 0.00120 0.00221 -0.00348 D14 3.12171 0.00004 -0.00080 0.00191 0.00113 3.12284 D15 3.11107 -0.00004 0.00228 0.00159 0.00392 3.11499 D16 -0.04472 0.00000 0.00050 0.00230 0.00284 -0.04187 D17 1.04182 -0.00001 0.00757 0.00641 0.01400 1.05582 D18 -3.11708 0.00006 0.00859 0.00723 0.01586 -3.10122 D19 -1.08562 0.00002 0.00818 0.00595 0.01416 -1.07147 D20 -2.07557 0.00003 0.00628 0.00603 0.01232 -2.06326 D21 0.04870 0.00010 0.00730 0.00685 0.01417 0.06288 D22 2.08016 0.00006 0.00689 0.00557 0.01247 2.09263 D23 0.00758 0.00001 -0.00117 -0.00088 -0.00207 0.00551 D24 -3.13132 0.00000 -0.00052 -0.00127 -0.00179 -3.13311 D25 -3.12027 -0.00003 0.00053 -0.00159 -0.00109 -3.12136 D26 0.02401 -0.00004 0.00118 -0.00198 -0.00081 0.02321 D27 -1.53011 -0.00024 -0.01802 -0.00976 -0.02775 -1.55786 D28 0.55177 -0.00009 -0.01150 -0.00844 -0.01989 0.53188 D29 2.69960 -0.00024 -0.01565 -0.01034 -0.02595 2.67365 D30 1.59737 -0.00020 -0.01979 -0.00904 -0.02880 1.56858 D31 -2.60393 -0.00005 -0.01327 -0.00772 -0.02094 -2.62487 D32 -0.45610 -0.00021 -0.01741 -0.00962 -0.02700 -0.48310 D33 -0.00205 -0.00001 0.00046 -0.00001 0.00046 -0.00159 D34 -3.14053 -0.00001 0.00118 -0.00081 0.00038 -3.14015 D35 3.13685 0.00000 -0.00019 0.00038 0.00018 3.13703 D36 -0.00162 0.00000 0.00053 -0.00043 0.00010 -0.00153 D37 -0.65800 -0.00006 -0.00468 -0.00816 -0.01285 -0.67085 D38 1.49981 -0.00002 -0.00386 -0.00739 -0.01124 1.48857 D39 -2.77729 -0.00002 -0.00392 -0.00725 -0.01116 -2.78845 D40 1.08503 -0.00010 0.01282 0.00457 0.01737 1.10240 D41 -0.91508 0.00001 0.01172 0.00591 0.01761 -0.89748 D42 -3.08893 -0.00013 0.01439 0.00629 0.02074 -3.06819 D43 1.19414 -0.00002 0.01329 0.00763 0.02097 1.21511 D44 -1.08391 -0.00012 0.01461 0.00526 0.01988 -1.06403 D45 -3.08402 -0.00001 0.01351 0.00660 0.02011 -3.06391 D46 1.02009 0.00006 -0.00391 0.00237 -0.00155 1.01854 D47 -0.93526 0.00004 -0.00277 0.00336 0.00062 -0.93464 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.054804 0.001800 NO RMS Displacement 0.012355 0.001200 NO Predicted change in Energy=-1.469598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873034 2.469162 -0.048705 2 6 0 0.218162 3.333097 -0.123364 3 6 0 1.520401 2.834352 -0.303848 4 6 0 1.721182 1.447163 -0.406934 5 6 0 0.613745 0.582059 -0.323190 6 6 0 -0.673010 1.087271 -0.146562 7 1 0 2.674695 4.419779 0.607638 8 1 0 -1.876470 2.867230 0.089133 9 1 0 0.058344 4.407768 -0.038338 10 6 0 2.630494 3.849565 -0.345870 11 6 0 3.070705 0.856046 -0.622077 12 1 0 0.764044 -0.493945 -0.394396 13 1 0 -1.521382 0.407878 -0.081912 14 1 0 3.278664 0.774909 -1.708732 15 16 0 4.394457 1.870783 0.120585 16 8 0 4.178827 1.894895 1.565901 17 8 0 3.938839 3.329557 -0.581004 18 1 0 2.501481 4.556996 -1.193510 19 1 0 3.133731 -0.172153 -0.217752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393795 0.000000 3 C 2.434541 1.406111 0.000000 4 C 2.811186 2.428215 1.405430 0.000000 5 C 2.418059 2.786508 2.428008 1.407777 0.000000 6 C 1.399718 2.416291 2.808573 2.435050 1.393619 7 H 4.101472 2.783846 2.162587 3.282528 4.454442 8 H 1.088274 2.156309 3.419685 3.899457 3.404876 9 H 2.150759 1.089811 2.164196 3.415564 3.876295 10 C 3.777370 2.477013 1.504902 2.569457 3.839842 11 C 4.299299 3.810709 2.533458 1.488932 2.490192 12 H 3.402871 3.875267 3.414357 2.164294 1.088781 13 H 2.161099 3.403621 3.897368 3.420522 2.155764 14 H 4.781504 4.292365 3.050654 2.138307 3.009770 15 S 5.304072 4.431627 3.060851 2.757559 4.018897 16 O 5.334607 4.539704 3.383160 3.183169 4.242878 17 O 4.917086 3.748718 2.484126 2.914054 4.321049 18 H 4.130010 2.802979 2.172905 3.301307 4.485658 19 H 4.802009 4.560289 3.413110 2.157144 2.632544 6 7 8 9 10 6 C 0.000000 7 H 4.783467 0.000000 8 H 2.161509 4.836565 0.000000 9 H 3.401808 2.694944 2.476492 0.000000 10 C 4.310816 1.111879 4.633242 2.649929 0.000000 11 C 3.780870 3.790675 5.387506 4.693592 3.038294 12 H 2.150997 5.366502 4.301582 4.965036 4.727797 13 H 1.088801 5.846186 2.490734 4.300762 5.399347 14 H 4.260713 4.360668 5.846839 5.134038 3.425058 15 S 5.134635 3.113227 6.349679 5.026274 2.691602 16 O 5.208177 3.091233 6.308161 5.085912 3.142123 17 O 5.146429 2.049271 5.872022 4.063898 1.427397 18 H 4.817934 1.814653 4.864868 2.706587 1.111574 19 H 4.010298 4.688050 5.868061 5.519590 4.055104 11 12 13 14 15 11 C 0.000000 12 H 2.682349 0.000000 13 H 4.645416 2.476712 0.000000 14 H 1.109347 3.108180 5.081505 0.000000 15 S 1.825803 4.363146 6.097396 2.406727 0.000000 16 O 2.663530 4.605439 6.117098 3.576015 1.461512 17 O 2.621755 4.973259 6.212834 2.869464 1.681617 18 H 3.787820 5.400859 5.885088 3.895336 3.539201 19 H 1.106636 2.397952 4.693076 1.772274 2.424353 16 17 18 19 16 O 0.000000 17 O 2.593270 0.000000 18 H 4.185047 1.986899 0.000000 19 H 2.923411 3.611387 4.869978 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033566 0.511716 0.315094 2 6 0 -1.902938 1.315467 0.179707 3 6 0 -0.653089 0.753031 -0.134446 4 6 0 -0.545310 -0.637148 -0.310569 5 6 0 -1.691385 -1.441564 -0.164759 6 6 0 -2.925776 -0.873374 0.144454 7 1 0 0.667709 2.228146 0.735213 8 1 0 -3.995914 0.958880 0.556489 9 1 0 -1.990242 2.392460 0.321667 10 6 0 0.508184 1.705123 -0.232915 11 6 0 0.743073 -1.292801 -0.667094 12 1 0 -1.612448 -2.519978 -0.292183 13 1 0 -3.804704 -1.506254 0.255977 14 1 0 0.852265 -1.336157 -1.770202 15 16 0 2.183801 -0.388755 -0.003347 16 8 0 2.094183 -0.418101 1.455120 17 8 0 1.758165 1.123614 -0.602854 18 1 0 0.349891 2.456378 -1.036753 19 1 0 0.778675 -2.340185 -0.311618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0985482 0.7490295 0.6265877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4378141021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001580 -0.000806 -0.000114 Ang= 0.20 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) = -0.779186660506E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017023 0.000133716 -0.000006755 2 6 -0.000113162 0.000044542 -0.000013643 3 6 0.000162911 -0.000176016 -0.000034351 4 6 0.000143099 0.000295001 0.000056908 5 6 -0.000091951 -0.000123395 -0.000048084 6 6 0.000004383 -0.000145374 0.000009777 7 1 -0.000013024 -0.000096177 -0.000018960 8 1 -0.000016452 -0.000005358 0.000019425 9 1 0.000012165 0.000010267 0.000019448 10 6 -0.000093327 0.000017394 0.000316764 11 6 0.000135429 0.000123722 -0.000046275 12 1 0.000015325 -0.000011334 -0.000021667 13 1 -0.000021305 0.000005070 -0.000014693 14 1 0.000055475 0.000002016 0.000152222 15 16 0.000073260 -0.000839114 -0.000585363 16 8 -0.000186857 0.000172912 0.000738110 17 8 -0.000088178 0.000469689 -0.000596169 18 1 0.000029456 0.000060565 0.000016989 19 1 0.000009778 0.000061873 0.000056317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839114 RMS 0.000217294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760352 RMS 0.000120041 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.32D-05 DEPred=-1.47D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 1.1628D+00 2.6721D-01 Trust test= 1.58D+00 RLast= 8.91D-02 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.01173 0.01396 0.01603 0.01678 Eigenvalues --- 0.02065 0.02075 0.02092 0.02123 0.02125 Eigenvalues --- 0.02149 0.04215 0.05472 0.06382 0.06993 Eigenvalues --- 0.07521 0.10391 0.11925 0.12203 0.12513 Eigenvalues --- 0.15969 0.16000 0.16000 0.16020 0.16530 Eigenvalues --- 0.18817 0.21533 0.22001 0.22664 0.24036 Eigenvalues --- 0.24633 0.26779 0.31119 0.31782 0.32136 Eigenvalues --- 0.32550 0.32887 0.33745 0.34831 0.34905 Eigenvalues --- 0.34938 0.35004 0.36583 0.40178 0.41285 Eigenvalues --- 0.42653 0.44372 0.45828 0.46071 0.56296 Eigenvalues --- 0.86353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.20469968D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91622 -1.09278 0.02834 0.20232 -0.05410 Iteration 1 RMS(Cart)= 0.01208368 RMS(Int)= 0.00009229 Iteration 2 RMS(Cart)= 0.00010928 RMS(Int)= 0.00002425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63389 0.00002 -0.00056 0.00027 -0.00028 2.63361 R2 2.64508 0.00014 0.00010 0.00062 0.00073 2.64582 R3 2.05654 0.00002 -0.00013 0.00014 0.00001 2.05655 R4 2.65717 0.00013 0.00034 0.00039 0.00071 2.65788 R5 2.05945 0.00001 -0.00005 0.00009 0.00004 2.05948 R6 2.65588 -0.00014 -0.00047 -0.00031 -0.00079 2.65508 R7 2.84385 -0.00003 0.00045 -0.00060 -0.00016 2.84369 R8 2.66031 0.00016 0.00052 0.00056 0.00107 2.66139 R9 2.81367 -0.00004 0.00042 -0.00005 0.00037 2.81404 R10 2.63356 0.00002 -0.00069 0.00038 -0.00031 2.63325 R11 2.05750 0.00001 -0.00001 0.00011 0.00009 2.05759 R12 2.05754 0.00001 -0.00007 0.00012 0.00005 2.05758 R13 2.10115 -0.00007 0.00000 -0.00034 -0.00035 2.10080 R14 2.69739 0.00009 0.00041 -0.00026 0.00015 2.69754 R15 2.10057 0.00002 0.00045 -0.00016 0.00030 2.10087 R16 2.09636 -0.00014 -0.00137 0.00023 -0.00115 2.09522 R17 3.45027 -0.00035 0.00117 -0.00055 0.00062 3.45089 R18 2.09124 -0.00004 0.00006 0.00043 0.00049 2.09173 R19 2.76186 0.00076 0.00188 0.00052 0.00239 2.76425 R20 3.17780 0.00055 -0.00053 0.00063 0.00010 3.17790 A1 2.09016 -0.00001 -0.00006 -0.00010 -0.00016 2.09000 A2 2.09662 0.00001 0.00020 0.00015 0.00035 2.09697 A3 2.09640 -0.00001 -0.00014 -0.00005 -0.00019 2.09621 A4 2.10840 0.00001 0.00010 0.00005 0.00013 2.10853 A5 2.08546 0.00001 0.00002 0.00017 0.00020 2.08566 A6 2.08932 -0.00002 -0.00012 -0.00022 -0.00033 2.08899 A7 2.08497 0.00000 0.00009 0.00014 0.00023 2.08520 A8 2.03472 -0.00002 -0.00058 -0.00023 -0.00074 2.03398 A9 2.16327 0.00002 0.00051 0.00009 0.00053 2.16380 A10 2.08265 0.00003 -0.00038 0.00000 -0.00037 2.08228 A11 2.13168 0.00009 0.00229 0.00076 0.00298 2.13466 A12 2.06875 -0.00012 -0.00191 -0.00076 -0.00261 2.06614 A13 2.10726 0.00000 0.00031 0.00003 0.00032 2.10758 A14 2.08843 -0.00001 -0.00033 -0.00018 -0.00051 2.08792 A15 2.08749 0.00002 0.00003 0.00015 0.00019 2.08768 A16 2.09290 -0.00003 -0.00004 -0.00011 -0.00014 2.09276 A17 2.09502 0.00000 -0.00012 -0.00010 -0.00023 2.09479 A18 2.09526 0.00003 0.00016 0.00021 0.00037 2.09563 A19 1.92980 -0.00002 0.00091 -0.00015 0.00077 1.93057 A20 2.02080 0.00000 -0.00096 -0.00077 -0.00182 2.01898 A21 1.94444 0.00002 -0.00040 0.00033 -0.00005 1.94440 A22 1.86676 0.00007 0.00103 0.00050 0.00156 1.86832 A23 1.90940 0.00000 -0.00017 0.00028 0.00011 1.90951 A24 1.78505 -0.00008 -0.00046 -0.00013 -0.00056 1.78449 A25 1.91823 0.00012 -0.00039 0.00013 -0.00023 1.91800 A26 1.95813 0.00000 0.00119 0.00125 0.00236 1.96049 A27 1.94733 -0.00005 0.00068 -0.00150 -0.00080 1.94652 A28 1.87882 -0.00008 0.00308 -0.00028 0.00280 1.88161 A29 1.85382 0.00002 -0.00046 0.00025 -0.00022 1.85360 A30 1.90337 0.00000 -0.00412 0.00014 -0.00394 1.89943 A31 1.88016 0.00008 -0.00213 -0.00001 -0.00215 1.87801 A32 1.68704 0.00004 0.00280 0.00016 0.00286 1.68990 A33 1.93724 -0.00016 -0.00170 -0.00148 -0.00316 1.93409 A34 2.08937 -0.00025 -0.00174 -0.00218 -0.00398 2.08539 D1 0.00640 0.00000 -0.00046 -0.00032 -0.00078 0.00562 D2 -3.13276 -0.00001 -0.00050 -0.00038 -0.00088 -3.13363 D3 -3.13943 0.00000 -0.00014 -0.00039 -0.00052 -3.13995 D4 0.00460 -0.00001 -0.00018 -0.00044 -0.00062 0.00399 D5 -0.00436 0.00002 0.00076 0.00085 0.00161 -0.00274 D6 3.13420 0.00001 0.00131 0.00000 0.00131 3.13551 D7 3.14147 0.00002 0.00044 0.00092 0.00136 -3.14036 D8 -0.00317 0.00001 0.00098 0.00007 0.00105 -0.00211 D9 -0.00244 -0.00003 -0.00081 -0.00088 -0.00169 -0.00414 D10 -3.12259 -0.00003 -0.00189 -0.00081 -0.00269 -3.12528 D11 3.13670 -0.00003 -0.00077 -0.00082 -0.00160 3.13511 D12 0.01656 -0.00002 -0.00185 -0.00075 -0.00259 0.01397 D13 -0.00348 0.00005 0.00177 0.00153 0.00329 -0.00019 D14 3.12284 0.00009 0.00161 0.00145 0.00305 3.12590 D15 3.11499 0.00004 0.00292 0.00145 0.00435 3.11935 D16 -0.04187 0.00008 0.00275 0.00137 0.00411 -0.03776 D17 1.05582 0.00005 0.00906 0.00780 0.01688 1.07270 D18 -3.10122 0.00013 0.01045 0.00778 0.01823 -3.08299 D19 -1.07147 0.00004 0.00892 0.00733 0.01624 -1.05523 D20 -2.06326 0.00005 0.00794 0.00788 0.01584 -2.04742 D21 0.06288 0.00013 0.00933 0.00785 0.01719 0.08007 D22 2.09263 0.00005 0.00780 0.00740 0.01520 2.10783 D23 0.00551 -0.00002 -0.00148 -0.00102 -0.00249 0.00302 D24 -3.13311 -0.00001 -0.00166 -0.00048 -0.00213 -3.13524 D25 -3.12136 -0.00007 -0.00137 -0.00095 -0.00231 -3.12367 D26 0.02321 -0.00005 -0.00154 -0.00041 -0.00195 0.02126 D27 -1.55786 -0.00003 -0.01697 -0.00755 -0.02453 -1.58240 D28 0.53188 -0.00006 -0.01259 -0.00701 -0.01962 0.51226 D29 2.67365 -0.00010 -0.01659 -0.00702 -0.02363 2.65002 D30 1.56858 0.00001 -0.01712 -0.00763 -0.02475 1.54382 D31 -2.62487 -0.00001 -0.01274 -0.00708 -0.01984 -2.64471 D32 -0.48310 -0.00006 -0.01673 -0.00710 -0.02385 -0.50695 D33 -0.00159 -0.00001 0.00021 -0.00018 0.00003 -0.00157 D34 -3.14015 0.00000 -0.00033 0.00067 0.00033 -3.13982 D35 3.13703 -0.00002 0.00038 -0.00072 -0.00034 3.13669 D36 -0.00153 -0.00001 -0.00016 0.00013 -0.00003 -0.00156 D37 -0.67085 -0.00010 -0.01004 -0.00989 -0.01991 -0.69076 D38 1.48857 -0.00007 -0.00871 -0.01023 -0.01894 1.46963 D39 -2.78845 -0.00007 -0.00871 -0.00978 -0.01847 -2.80692 D40 1.10240 -0.00016 0.00835 0.00265 0.01101 1.11341 D41 -0.89748 -0.00003 0.00966 0.00419 0.01387 -0.88361 D42 -3.06819 -0.00006 0.01069 0.00339 0.01406 -3.05413 D43 1.21511 0.00007 0.01200 0.00494 0.01692 1.23203 D44 -1.06403 -0.00009 0.00967 0.00361 0.01327 -1.05076 D45 -3.06391 0.00004 0.01097 0.00515 0.01613 -3.04778 D46 1.01854 0.00009 0.00150 0.00403 0.00549 1.02403 D47 -0.93464 0.00003 0.00307 0.00439 0.00744 -0.92720 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.051587 0.001800 NO RMS Displacement 0.012076 0.001200 NO Predicted change in Energy=-8.621268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874296 2.469695 -0.051752 2 6 0 0.217438 3.333121 -0.121497 3 6 0 1.520201 2.834190 -0.300628 4 6 0 1.721094 1.447560 -0.405284 5 6 0 0.612293 0.582638 -0.328443 6 6 0 -0.674676 1.087683 -0.154190 7 1 0 2.684041 4.408249 0.619191 8 1 0 -1.877895 2.867557 0.085531 9 1 0 0.058249 4.407692 -0.033801 10 6 0 2.629639 3.850071 -0.340676 11 6 0 3.069862 0.852389 -0.615285 12 1 0 0.762610 -0.493191 -0.402937 13 1 0 -1.523781 0.408703 -0.094597 14 1 0 3.271739 0.748886 -1.700567 15 16 0 4.399626 1.875930 0.105028 16 8 0 4.196682 1.909606 1.553269 17 8 0 3.934443 3.331251 -0.597586 18 1 0 2.492290 4.568082 -1.178259 19 1 0 3.134316 -0.167699 -0.190453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393647 0.000000 3 C 2.434833 1.406490 0.000000 4 C 2.811725 2.428345 1.405010 0.000000 5 C 2.418158 2.786377 2.427871 1.408345 0.000000 6 C 1.400107 2.416387 2.808775 2.435626 1.393457 7 H 4.107301 2.790816 2.162927 3.277575 4.452579 8 H 1.088279 2.156393 3.420130 3.900002 3.404889 9 H 2.150766 1.089832 2.164349 3.415470 3.876186 10 C 3.777099 2.476690 1.504816 2.569375 3.840046 11 C 4.299957 3.812372 2.535349 1.489128 2.488913 12 H 3.403158 3.875188 3.414070 2.164535 1.088830 13 H 2.161331 3.403642 3.897597 3.421252 2.155863 14 H 4.782194 4.301220 3.062059 2.137850 2.997168 15 S 5.309557 4.434571 3.061683 2.760154 4.025468 16 O 5.348328 4.545946 3.384574 3.190290 4.260227 17 O 4.915708 3.747372 2.482704 2.912763 4.320185 18 H 4.123851 2.795860 2.172919 3.306039 4.487800 19 H 4.800422 4.557265 3.410108 2.156944 2.634890 6 7 8 9 10 6 C 0.000000 7 H 4.785944 0.000000 8 H 2.161748 4.844563 0.000000 9 H 3.402077 2.705768 2.476875 0.000000 10 C 4.310923 1.111696 4.633018 2.648992 0.000000 11 C 3.780150 3.783772 5.388167 4.695542 3.042253 12 H 2.151006 5.362906 4.301801 4.964981 4.727959 13 H 1.088827 5.849070 2.490744 4.300979 5.399487 14 H 4.252088 4.372368 5.847876 5.146988 3.446584 15 S 5.141699 3.101650 6.355390 5.027588 2.688631 16 O 5.226959 3.066562 6.322374 5.087814 3.131782 17 O 5.145306 2.050360 5.870685 4.062199 1.427477 18 H 4.815762 1.814702 4.856694 2.694451 1.111733 19 H 4.010700 4.668787 5.866106 5.515516 4.052127 11 12 13 14 15 11 C 0.000000 12 H 2.679382 0.000000 13 H 4.644300 2.477109 0.000000 14 H 1.108740 3.085827 5.068716 0.000000 15 S 1.826133 4.370200 6.105682 2.408844 0.000000 16 O 2.662716 4.625260 6.139370 3.576344 1.462778 17 O 2.625371 4.972401 6.211803 2.885196 1.681672 18 H 3.802224 5.404572 5.882481 3.932760 3.540118 19 H 1.106894 2.403348 4.694602 1.771852 2.421722 16 17 18 19 16 O 0.000000 17 O 2.591529 0.000000 18 H 4.175367 1.986639 0.000000 19 H 2.912796 3.612286 4.880120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036066 0.515399 0.310903 2 6 0 -1.903309 1.316401 0.178588 3 6 0 -0.653143 0.750821 -0.130309 4 6 0 -0.546903 -0.639584 -0.302188 5 6 0 -1.696131 -1.441386 -0.161389 6 6 0 -2.930623 -0.870417 0.141510 7 1 0 0.677891 2.215534 0.742170 8 1 0 -3.998380 0.964601 0.548646 9 1 0 -1.988573 2.393827 0.318652 10 6 0 0.509038 1.701640 -0.229051 11 6 0 0.740541 -1.302544 -0.649283 12 1 0 -1.618659 -2.520099 -0.287589 13 1 0 -3.811641 -1.501049 0.249474 14 1 0 0.843846 -1.372540 -1.750978 15 16 0 2.186187 -0.388292 -0.009741 16 8 0 2.108037 -0.402905 1.450875 17 8 0 1.753485 1.119322 -0.616282 18 1 0 0.345982 2.460440 -1.025031 19 1 0 0.777961 -2.341358 -0.268916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1039531 0.7475762 0.6252945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3897940158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002244 -0.000602 0.000094 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779360226755E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085677 -0.000016512 -0.000018728 2 6 -0.000088704 -0.000070845 -0.000032120 3 6 0.000004388 -0.000063228 -0.000062550 4 6 -0.000091869 -0.000043603 0.000061875 5 6 -0.000033444 0.000020714 0.000011050 6 6 0.000063728 0.000023270 0.000028045 7 1 -0.000037940 -0.000080559 0.000050720 8 1 0.000003241 -0.000004579 0.000004757 9 1 0.000004998 -0.000006992 0.000007021 10 6 0.000017349 0.000065297 0.000168757 11 6 0.000291796 0.000342552 0.000323447 12 1 -0.000009534 0.000017856 -0.000012624 13 1 0.000008976 0.000016194 -0.000021229 14 1 0.000203534 0.000104819 -0.000036497 15 16 -0.000159554 -0.000907886 0.000176467 16 8 0.000005607 0.000130103 -0.000103673 17 8 -0.000191601 0.000433660 -0.000626015 18 1 0.000054103 0.000041427 0.000078354 19 1 -0.000130751 -0.000001687 0.000002945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907886 RMS 0.000187789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560424 RMS 0.000102587 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.74D-05 DEPred=-8.62D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 1.1628D+00 2.5810D-01 Trust test= 2.01D+00 RLast= 8.60D-02 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00936 0.01371 0.01488 0.01657 Eigenvalues --- 0.02065 0.02074 0.02092 0.02122 0.02126 Eigenvalues --- 0.02150 0.04350 0.05482 0.06527 0.07017 Eigenvalues --- 0.07683 0.10348 0.12170 0.12447 0.12474 Eigenvalues --- 0.15990 0.16000 0.16001 0.16025 0.17154 Eigenvalues --- 0.18373 0.21633 0.22001 0.22673 0.24106 Eigenvalues --- 0.24618 0.26908 0.31042 0.31608 0.32220 Eigenvalues --- 0.32553 0.33222 0.33657 0.34821 0.34905 Eigenvalues --- 0.34931 0.34984 0.36103 0.40129 0.41336 Eigenvalues --- 0.42670 0.44170 0.45833 0.46119 0.57354 Eigenvalues --- 0.93162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.98660336D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66194 -1.98424 0.23802 0.16814 -0.08385 Iteration 1 RMS(Cart)= 0.02267443 RMS(Int)= 0.00032586 Iteration 2 RMS(Cart)= 0.00039190 RMS(Int)= 0.00009021 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00009 -0.00034 -0.00067 -0.00099 2.63262 R2 2.64582 -0.00007 0.00108 -0.00056 0.00057 2.64639 R3 2.05655 0.00000 0.00006 -0.00015 -0.00009 2.05646 R4 2.65788 0.00000 0.00082 0.00014 0.00094 2.65882 R5 2.05948 -0.00001 0.00005 -0.00006 -0.00001 2.05947 R6 2.65508 -0.00008 -0.00126 0.00005 -0.00128 2.65381 R7 2.84369 0.00004 -0.00062 0.00096 0.00030 2.84399 R8 2.66139 -0.00004 0.00136 -0.00004 0.00130 2.66268 R9 2.81404 -0.00003 0.00024 0.00077 0.00102 2.81507 R10 2.63325 -0.00009 -0.00032 -0.00077 -0.00107 2.63218 R11 2.05759 -0.00002 0.00013 -0.00015 -0.00001 2.05758 R12 2.05758 -0.00002 0.00009 -0.00019 -0.00010 2.05749 R13 2.10080 0.00000 -0.00058 0.00031 -0.00027 2.10053 R14 2.69754 0.00006 0.00009 0.00022 0.00031 2.69785 R15 2.10087 -0.00004 0.00024 -0.00002 0.00023 2.10110 R16 2.09522 0.00006 -0.00129 0.00031 -0.00098 2.09423 R17 3.45089 -0.00053 -0.00011 -0.00083 -0.00091 3.44998 R18 2.09173 0.00000 0.00072 0.00035 0.00108 2.09280 R19 2.76425 -0.00010 0.00305 0.00006 0.00311 2.76736 R20 3.17790 0.00056 0.00071 0.00126 0.00199 3.17989 A1 2.09000 0.00001 -0.00022 0.00006 -0.00015 2.08985 A2 2.09697 0.00000 0.00045 0.00008 0.00053 2.09749 A3 2.09621 -0.00001 -0.00023 -0.00014 -0.00038 2.09584 A4 2.10853 0.00000 0.00016 0.00002 0.00011 2.10865 A5 2.08566 0.00000 0.00034 -0.00003 0.00034 2.08601 A6 2.08899 -0.00001 -0.00051 0.00002 -0.00046 2.08853 A7 2.08520 -0.00004 0.00033 -0.00011 0.00028 2.08548 A8 2.03398 0.00004 -0.00093 0.00023 -0.00045 2.03353 A9 2.16380 0.00000 0.00061 -0.00013 0.00018 2.16399 A10 2.08228 0.00002 -0.00038 -0.00027 -0.00061 2.08167 A11 2.13466 0.00000 0.00383 0.00089 0.00447 2.13914 A12 2.06614 -0.00002 -0.00345 -0.00063 -0.00386 2.06228 A13 2.10758 -0.00001 0.00035 0.00014 0.00043 2.10801 A14 2.08792 0.00001 -0.00066 0.00003 -0.00060 2.08732 A15 2.08768 0.00000 0.00032 -0.00017 0.00017 2.08785 A16 2.09276 0.00000 -0.00023 0.00016 -0.00007 2.09270 A17 2.09479 -0.00001 -0.00028 -0.00015 -0.00044 2.09434 A18 2.09563 0.00000 0.00052 0.00000 0.00051 2.09614 A19 1.93057 -0.00004 0.00081 -0.00001 0.00087 1.93144 A20 2.01898 -0.00002 -0.00267 -0.00137 -0.00442 2.01456 A21 1.94440 0.00004 0.00017 0.00056 0.00084 1.94523 A22 1.86832 0.00011 0.00215 0.00144 0.00373 1.87204 A23 1.90951 0.00000 0.00031 -0.00013 0.00016 1.90967 A24 1.78449 -0.00009 -0.00072 -0.00047 -0.00109 1.78340 A25 1.91800 0.00013 0.00005 -0.00046 -0.00036 1.91763 A26 1.96049 0.00015 0.00354 0.00222 0.00550 1.96599 A27 1.94652 -0.00018 -0.00188 -0.00076 -0.00255 1.94397 A28 1.88161 -0.00023 0.00254 -0.00121 0.00136 1.88297 A29 1.85360 0.00006 0.00001 -0.00005 -0.00007 1.85354 A30 1.89943 0.00007 -0.00432 0.00011 -0.00409 1.89534 A31 1.87801 0.00014 -0.00240 0.00030 -0.00211 1.87590 A32 1.68990 -0.00004 0.00319 0.00038 0.00326 1.69316 A33 1.93409 -0.00012 -0.00451 -0.00158 -0.00602 1.92807 A34 2.08539 -0.00017 -0.00586 -0.00257 -0.00870 2.07669 D1 0.00562 0.00000 -0.00107 0.00006 -0.00100 0.00462 D2 -3.13363 -0.00002 -0.00107 -0.00012 -0.00118 -3.13481 D3 -3.13995 0.00001 -0.00081 0.00028 -0.00052 -3.14047 D4 0.00399 -0.00001 -0.00081 0.00010 -0.00071 0.00328 D5 -0.00274 0.00002 0.00234 -0.00007 0.00227 -0.00048 D6 3.13551 0.00001 0.00164 0.00116 0.00280 3.13830 D7 -3.14036 0.00001 0.00208 -0.00029 0.00179 -3.13857 D8 -0.00211 0.00001 0.00138 0.00094 0.00232 0.00021 D9 -0.00414 -0.00003 -0.00244 -0.00023 -0.00268 -0.00682 D10 -3.12528 -0.00005 -0.00343 0.00025 -0.00316 -3.12844 D11 3.13511 -0.00001 -0.00244 -0.00005 -0.00250 3.13261 D12 0.01397 -0.00003 -0.00342 0.00043 -0.00298 0.01099 D13 -0.00019 0.00005 0.00462 0.00041 0.00503 0.00484 D14 3.12590 0.00008 0.00457 0.00000 0.00458 3.13047 D15 3.11935 0.00006 0.00567 -0.00010 0.00554 3.12489 D16 -0.03776 0.00010 0.00562 -0.00052 0.00509 -0.03267 D17 1.07270 0.00006 0.02367 0.01174 0.03547 1.10817 D18 -3.08299 0.00016 0.02521 0.01264 0.03785 -3.04514 D19 -1.05523 0.00006 0.02260 0.01152 0.03408 -1.02115 D20 -2.04742 0.00005 0.02264 0.01225 0.03496 -2.01246 D21 0.08007 0.00015 0.02418 0.01314 0.03734 0.11741 D22 2.10783 0.00004 0.02156 0.01203 0.03357 2.14140 D23 0.00302 -0.00003 -0.00339 -0.00043 -0.00381 -0.00079 D24 -3.13524 -0.00001 -0.00273 -0.00121 -0.00394 -3.13918 D25 -3.12367 -0.00006 -0.00340 -0.00004 -0.00345 -3.12712 D26 0.02126 -0.00005 -0.00274 -0.00083 -0.00358 0.01767 D27 -1.58240 0.00006 -0.03196 -0.00848 -0.04044 -1.62283 D28 0.51226 -0.00004 -0.02640 -0.00887 -0.03534 0.47691 D29 2.65002 0.00002 -0.03084 -0.00766 -0.03856 2.61146 D30 1.54382 0.00010 -0.03199 -0.00888 -0.04086 1.50297 D31 -2.64471 -0.00001 -0.02643 -0.00928 -0.03576 -2.68047 D32 -0.50695 0.00006 -0.03087 -0.00807 -0.03898 -0.54593 D33 -0.00157 0.00000 -0.00011 0.00026 0.00014 -0.00142 D34 -3.13982 0.00000 0.00060 -0.00098 -0.00038 -3.14020 D35 3.13669 -0.00002 -0.00077 0.00104 0.00027 3.13697 D36 -0.00156 -0.00002 -0.00006 -0.00019 -0.00025 -0.00181 D37 -0.69076 -0.00013 -0.02859 -0.01426 -0.04276 -0.73352 D38 1.46963 -0.00010 -0.02768 -0.01409 -0.04177 1.42786 D39 -2.80692 -0.00010 -0.02683 -0.01389 -0.04064 -2.84756 D40 1.11341 -0.00013 0.01388 0.00497 0.01883 1.13224 D41 -0.88361 -0.00002 0.01814 0.00645 0.02463 -0.85898 D42 -3.05413 -0.00002 0.01785 0.00496 0.02276 -3.03138 D43 1.23203 0.00008 0.02212 0.00644 0.02856 1.26059 D44 -1.05076 -0.00005 0.01698 0.00432 0.02129 -1.02947 D45 -3.04778 0.00006 0.02124 0.00581 0.02710 -3.02069 D46 1.02403 0.00008 0.00877 0.00486 0.01346 1.03749 D47 -0.92720 -0.00002 0.01124 0.00479 0.01600 -0.91119 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.089787 0.001800 NO RMS Displacement 0.022652 0.001200 NO Predicted change in Energy=-1.312166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876869 2.470434 -0.058707 2 6 0 0.215398 3.332985 -0.119899 3 6 0 1.519112 2.833782 -0.295215 4 6 0 1.720258 1.447992 -0.401425 5 6 0 0.609435 0.583602 -0.336059 6 6 0 -0.677690 1.088514 -0.167183 7 1 0 2.703878 4.382152 0.642866 8 1 0 -1.880905 2.867908 0.076119 9 1 0 0.056958 4.407369 -0.028705 10 6 0 2.628585 3.850050 -0.330144 11 6 0 3.068265 0.846504 -0.601930 12 1 0 0.759573 -0.491886 -0.415550 13 1 0 -1.528005 0.410382 -0.116841 14 1 0 3.260725 0.705616 -1.684178 15 16 0 4.408809 1.884285 0.075535 16 8 0 4.231483 1.938945 1.528154 17 8 0 3.924585 3.332535 -0.631333 18 1 0 2.476322 4.590468 -1.145505 19 1 0 3.133957 -0.159223 -0.142940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393121 0.000000 3 C 2.434889 1.406986 0.000000 4 C 2.812101 2.428386 1.404334 0.000000 5 C 2.417883 2.785874 2.427444 1.409031 0.000000 6 C 1.400407 2.416090 2.808610 2.436032 1.392892 7 H 4.119298 2.806259 2.163589 3.266090 4.446792 8 H 1.088233 2.156201 3.420404 3.900331 3.404370 9 H 2.150501 1.089827 2.164509 3.415172 3.875680 10 C 3.776934 2.476899 1.504975 2.569050 3.840140 11 C 4.300735 3.814943 2.538350 1.489669 2.487096 12 H 3.403031 3.874684 3.413422 2.164774 1.088823 13 H 2.161289 3.403097 3.897385 3.421818 2.155624 14 H 4.782930 4.315559 3.080831 2.137665 2.976852 15 S 5.319773 4.440903 3.064205 2.765167 4.036883 16 O 5.375487 4.559425 3.388563 3.204771 4.293189 17 O 4.911729 3.744280 2.479522 2.909195 4.316715 18 H 4.113340 2.782967 2.173750 3.316691 4.493934 19 H 4.796761 4.551267 3.404261 2.156038 2.638616 6 7 8 9 10 6 C 0.000000 7 H 4.789492 0.000000 8 H 2.161751 4.861518 0.000000 9 H 3.402012 2.730902 2.477144 0.000000 10 C 4.310927 1.111553 4.633049 2.648535 0.000000 11 C 3.778856 3.766046 5.388887 4.698544 3.047700 12 H 2.150599 5.353206 4.301404 4.964476 4.727886 13 H 1.088776 5.853285 2.490223 4.300673 5.399449 14 H 4.237806 4.386585 5.848975 5.167948 3.481447 15 S 5.154090 3.077011 6.366162 5.031444 2.682910 16 O 5.262830 3.014394 6.350800 5.093485 3.110446 17 O 5.141206 2.053146 5.866862 4.059183 1.427639 18 H 4.813376 1.814786 4.842004 2.670971 1.111853 19 H 4.010746 4.628882 5.861770 5.507698 4.045333 11 12 13 14 15 11 C 0.000000 12 H 2.675086 0.000000 13 H 4.642328 2.477161 0.000000 14 H 1.108219 3.049457 5.047340 0.000000 15 S 1.825653 4.382269 6.120062 2.409138 0.000000 16 O 2.661533 4.662733 6.181764 3.575268 1.464422 17 O 2.629544 4.968909 6.207610 2.906870 1.682725 18 H 3.829248 5.413907 5.879278 3.999691 3.542439 19 H 1.107463 2.413023 4.696703 1.771844 2.418451 16 17 18 19 16 O 0.000000 17 O 2.588371 0.000000 18 H 4.154469 1.986010 0.000000 19 H 2.898176 3.613308 4.898693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.040963 0.521463 0.302042 2 6 0 -1.904922 1.317865 0.175778 3 6 0 -0.653960 0.747009 -0.122259 4 6 0 -0.550161 -0.643878 -0.286007 5 6 0 -1.704436 -1.441135 -0.154095 6 6 0 -2.939060 -0.865365 0.136316 7 1 0 0.698672 2.187134 0.759525 8 1 0 -4.003564 0.974095 0.531768 9 1 0 -1.987158 2.396044 0.311752 10 6 0 0.511051 1.694795 -0.219225 11 6 0 0.736342 -1.318575 -0.615864 12 1 0 -1.629577 -2.520320 -0.277754 13 1 0 -3.823652 -1.492079 0.237108 14 1 0 0.830915 -1.433071 -1.714088 15 16 0 2.190452 -0.388148 -0.021829 16 8 0 2.135578 -0.373490 1.441492 17 8 0 1.742952 1.110524 -0.642545 18 1 0 0.340162 2.471035 -0.996699 19 1 0 0.775378 -2.341814 -0.194045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152725 0.7448538 0.6229436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3238780836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004047 -0.001171 0.000099 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779599660924E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048392 -0.000124377 0.000018852 2 6 0.000173590 -0.000003797 -0.000074138 3 6 -0.000081958 0.000255606 -0.000071764 4 6 -0.000128752 -0.000457829 0.000026163 5 6 0.000251173 0.000022457 0.000021866 6 6 -0.000120672 0.000104590 0.000008917 7 1 -0.000061014 -0.000096189 0.000090010 8 1 -0.000022451 0.000022671 -0.000005612 9 1 0.000005601 0.000003409 -0.000016377 10 6 0.000121767 0.000034711 -0.000041552 11 6 0.000289690 0.000458189 0.000634784 12 1 -0.000016070 -0.000001108 0.000018941 13 1 -0.000004337 -0.000021521 0.000008786 14 1 0.000266895 0.000156803 -0.000253448 15 16 -0.000318948 -0.000744755 0.001129390 16 8 0.000220167 0.000045118 -0.001076998 17 8 -0.000334484 0.000353350 -0.000498309 18 1 0.000054419 0.000005560 0.000157001 19 1 -0.000246222 -0.000012889 -0.000076513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129390 RMS 0.000298165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093293 RMS 0.000156650 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.39D-05 DEPred=-1.31D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.1628D+00 4.8443D-01 Trust test= 1.82D+00 RLast= 1.61D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00704 0.01455 0.01479 0.01712 Eigenvalues --- 0.02065 0.02082 0.02093 0.02123 0.02126 Eigenvalues --- 0.02149 0.04478 0.05473 0.06584 0.07039 Eigenvalues --- 0.07884 0.10346 0.12019 0.12190 0.12537 Eigenvalues --- 0.15986 0.16000 0.16001 0.16025 0.16526 Eigenvalues --- 0.18717 0.21762 0.22001 0.22693 0.24208 Eigenvalues --- 0.24605 0.26561 0.27644 0.31636 0.32168 Eigenvalues --- 0.32556 0.33241 0.33998 0.34821 0.34907 Eigenvalues --- 0.34931 0.34994 0.36064 0.40313 0.41320 Eigenvalues --- 0.42736 0.44796 0.45828 0.46573 0.57880 Eigenvalues --- 1.07749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.07537545D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.64453 -2.35162 0.11642 0.83207 -0.24140 Iteration 1 RMS(Cart)= 0.03137265 RMS(Int)= 0.00063919 Iteration 2 RMS(Cart)= 0.00077446 RMS(Int)= 0.00017148 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00017148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 0.00011 -0.00090 0.00037 -0.00050 2.63212 R2 2.64639 -0.00004 0.00049 0.00041 0.00098 2.64737 R3 2.05646 0.00003 -0.00005 0.00012 0.00007 2.05654 R4 2.65882 -0.00012 0.00129 -0.00063 0.00062 2.65944 R5 2.05947 0.00000 0.00005 -0.00004 0.00002 2.05949 R6 2.65381 0.00013 -0.00092 0.00008 -0.00098 2.65283 R7 2.84399 -0.00003 0.00084 -0.00070 0.00004 2.84403 R8 2.66268 -0.00014 0.00147 -0.00024 0.00120 2.66388 R9 2.81507 -0.00012 0.00156 -0.00060 0.00101 2.81608 R10 2.63218 0.00013 -0.00094 0.00042 -0.00048 2.63171 R11 2.05758 0.00000 -0.00002 0.00005 0.00004 2.05761 R12 2.05749 0.00002 -0.00012 0.00017 0.00005 2.05754 R13 2.10053 0.00003 -0.00009 -0.00004 -0.00013 2.10040 R14 2.69785 -0.00006 0.00021 -0.00023 -0.00009 2.69776 R15 2.10110 -0.00012 -0.00008 -0.00025 -0.00033 2.10077 R16 2.09423 0.00027 0.00001 0.00027 0.00028 2.09451 R17 3.44998 -0.00052 -0.00295 0.00002 -0.00286 3.44713 R18 2.09280 -0.00003 0.00149 -0.00029 0.00120 2.09400 R19 2.76736 -0.00109 0.00214 -0.00032 0.00183 2.76918 R20 3.17989 0.00047 0.00300 0.00144 0.00450 3.18439 A1 2.08985 0.00000 -0.00008 -0.00013 -0.00020 2.08965 A2 2.09749 -0.00001 0.00051 0.00001 0.00051 2.09800 A3 2.09584 0.00001 -0.00042 0.00012 -0.00031 2.09553 A4 2.10865 0.00001 0.00007 0.00003 -0.00001 2.10864 A5 2.08601 0.00000 0.00031 0.00025 0.00062 2.08663 A6 2.08853 -0.00001 -0.00038 -0.00029 -0.00061 2.08792 A7 2.08548 -0.00002 0.00019 0.00023 0.00054 2.08603 A8 2.03353 0.00004 0.00024 -0.00020 0.00052 2.03405 A9 2.16399 -0.00002 -0.00044 -0.00007 -0.00110 2.16289 A10 2.08167 0.00004 -0.00061 0.00000 -0.00057 2.08110 A11 2.13914 -0.00011 0.00399 0.00092 0.00448 2.14361 A12 2.06228 0.00006 -0.00338 -0.00092 -0.00392 2.05836 A13 2.10801 -0.00002 0.00037 0.00001 0.00029 2.10830 A14 2.08732 0.00003 -0.00040 -0.00009 -0.00045 2.08687 A15 2.08785 -0.00001 0.00003 0.00008 0.00016 2.08801 A16 2.09270 -0.00001 0.00004 -0.00014 -0.00007 2.09262 A17 2.09434 0.00002 -0.00052 0.00015 -0.00038 2.09397 A18 2.09614 -0.00001 0.00048 -0.00001 0.00045 2.09659 A19 1.93144 -0.00007 0.00047 -0.00076 -0.00014 1.93130 A20 2.01456 -0.00002 -0.00551 -0.00117 -0.00745 2.00711 A21 1.94523 0.00004 0.00186 0.00040 0.00247 1.94770 A22 1.87204 0.00012 0.00430 0.00132 0.00585 1.87789 A23 1.90967 0.00001 0.00025 -0.00003 0.00017 1.90984 A24 1.78340 -0.00007 -0.00124 0.00037 -0.00060 1.78280 A25 1.91763 0.00008 0.00000 -0.00128 -0.00118 1.91646 A26 1.96599 0.00027 0.00719 0.00212 0.00894 1.97493 A27 1.94397 -0.00026 -0.00409 -0.00067 -0.00465 1.93933 A28 1.88297 -0.00029 -0.00204 -0.00020 -0.00221 1.88076 A29 1.85354 0.00008 0.00037 -0.00022 0.00009 1.85363 A30 1.89534 0.00012 -0.00180 0.00013 -0.00146 1.89387 A31 1.87590 0.00021 -0.00091 0.00049 -0.00047 1.87543 A32 1.69316 -0.00012 0.00220 0.00033 0.00203 1.69518 A33 1.92807 -0.00006 -0.00619 -0.00152 -0.00759 1.92048 A34 2.07669 -0.00005 -0.00985 -0.00230 -0.01279 2.06390 D1 0.00462 0.00000 -0.00074 -0.00051 -0.00124 0.00338 D2 -3.13481 -0.00002 -0.00112 0.00021 -0.00088 -3.13569 D3 -3.14047 0.00001 -0.00022 -0.00067 -0.00089 -3.14137 D4 0.00328 -0.00001 -0.00059 0.00005 -0.00053 0.00275 D5 -0.00048 0.00001 0.00201 -0.00006 0.00193 0.00145 D6 3.13830 0.00000 0.00308 -0.00092 0.00215 3.14046 D7 -3.13857 0.00000 0.00148 0.00010 0.00158 -3.13699 D8 0.00021 -0.00001 0.00255 -0.00076 0.00180 0.00201 D9 -0.00682 -0.00001 -0.00266 0.00100 -0.00164 -0.00845 D10 -3.12844 -0.00003 -0.00227 0.00261 0.00040 -3.12804 D11 3.13261 0.00001 -0.00228 0.00029 -0.00200 3.13061 D12 0.01099 -0.00001 -0.00189 0.00189 0.00004 0.01103 D13 0.00484 0.00002 0.00473 -0.00092 0.00377 0.00862 D14 3.13047 0.00005 0.00410 -0.00099 0.00308 3.13355 D15 3.12489 0.00005 0.00432 -0.00265 0.00159 3.12648 D16 -0.03267 0.00007 0.00369 -0.00272 0.00090 -0.03177 D17 1.10817 0.00007 0.04198 0.01221 0.05427 1.16244 D18 -3.04514 0.00015 0.04400 0.01251 0.05642 -2.98872 D19 -1.02115 0.00008 0.04006 0.01250 0.05245 -0.96870 D20 -2.01246 0.00005 0.04239 0.01389 0.05639 -1.95607 D21 0.11741 0.00013 0.04441 0.01418 0.05854 0.17595 D22 2.14140 0.00006 0.04046 0.01418 0.05457 2.19597 D23 -0.00079 -0.00002 -0.00352 0.00037 -0.00312 -0.00391 D24 -3.13918 0.00001 -0.00412 0.00109 -0.00302 3.14099 D25 -3.12712 -0.00004 -0.00298 0.00042 -0.00253 -3.12965 D26 0.01767 -0.00001 -0.00358 0.00114 -0.00243 0.01524 D27 -1.62283 0.00012 -0.03998 -0.00795 -0.04793 -1.67076 D28 0.47691 -0.00001 -0.03781 -0.00768 -0.04562 0.43129 D29 2.61146 0.00014 -0.03794 -0.00647 -0.04449 2.56697 D30 1.50297 0.00015 -0.04058 -0.00801 -0.04859 1.45437 D31 -2.68047 0.00001 -0.03841 -0.00774 -0.04628 -2.72675 D32 -0.54593 0.00016 -0.03854 -0.00653 -0.04515 -0.59108 D33 -0.00142 0.00000 0.00013 0.00013 0.00026 -0.00117 D34 -3.14020 0.00001 -0.00094 0.00099 0.00003 -3.14016 D35 3.13697 -0.00002 0.00073 -0.00059 0.00015 3.13712 D36 -0.00181 -0.00001 -0.00034 0.00026 -0.00007 -0.00188 D37 -0.73352 -0.00013 -0.05031 -0.01341 -0.06356 -0.79708 D38 1.42786 -0.00015 -0.05015 -0.01417 -0.06436 1.36350 D39 -2.84756 -0.00013 -0.04878 -0.01353 -0.06220 -2.90976 D40 1.13224 -0.00005 0.02036 0.00569 0.02604 1.15828 D41 -0.85898 0.00000 0.02644 0.00707 0.03359 -0.82539 D42 -3.03138 0.00001 0.02353 0.00529 0.02872 -3.00266 D43 1.26059 0.00007 0.02962 0.00667 0.03627 1.29686 D44 -1.02947 0.00001 0.02196 0.00500 0.02694 -1.00253 D45 -3.02069 0.00007 0.02805 0.00638 0.03449 -2.98620 D46 1.03749 0.00004 0.01649 0.00310 0.01928 1.05677 D47 -0.91119 -0.00011 0.01826 0.00283 0.02102 -0.89018 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.111369 0.001800 NO RMS Displacement 0.031348 0.001200 NO Predicted change in Energy=-5.988665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881364 2.471570 -0.071187 2 6 0 0.211695 3.333342 -0.122460 3 6 0 1.516611 2.833510 -0.289476 4 6 0 1.718460 1.448326 -0.395429 5 6 0 0.605829 0.584363 -0.342734 6 6 0 -0.682135 1.089393 -0.182934 7 1 0 2.732691 4.338350 0.678580 8 1 0 -1.886240 2.868877 0.058071 9 1 0 0.054020 4.407713 -0.029687 10 6 0 2.627587 3.848477 -0.313578 11 6 0 3.066001 0.840531 -0.583659 12 1 0 0.756142 -0.490915 -0.424948 13 1 0 -1.533594 0.412004 -0.142319 14 1 0 3.246816 0.654388 -1.661218 15 16 0 4.420816 1.894338 0.033961 16 8 0 4.283379 1.978219 1.490476 17 8 0 3.907954 3.332919 -0.678110 18 1 0 2.457070 4.623317 -1.092282 19 1 0 3.132138 -0.146310 -0.084006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392859 0.000000 3 C 2.434939 1.407314 0.000000 4 C 2.812694 2.428609 1.403817 0.000000 5 C 2.418063 2.785811 2.427142 1.409666 0.000000 6 C 1.400926 2.416173 2.808518 2.436565 1.392638 7 H 4.136231 2.829687 2.163452 3.245673 4.433851 8 H 1.088273 2.156305 3.420736 3.900961 3.404417 9 H 2.150655 1.089836 2.164435 3.414982 3.875628 10 C 3.777216 2.477585 1.504994 2.567866 3.839634 11 C 4.301698 3.817574 2.541479 1.490205 2.485179 12 H 3.403365 3.874643 3.412985 2.165083 1.088842 13 H 2.161545 3.403034 3.897319 3.422556 2.155691 14 H 4.782490 4.330881 3.102234 2.137388 2.952646 15 S 5.334544 4.451057 3.069375 2.772369 4.051180 16 O 5.418188 4.584380 3.399230 3.227420 4.339110 17 O 4.903860 3.737791 2.473655 2.902668 4.309416 18 H 4.100950 2.765195 2.175402 3.333424 4.505781 19 H 4.791832 4.542955 3.395801 2.153678 2.642548 6 7 8 9 10 6 C 0.000000 7 H 4.791551 0.000000 8 H 2.162062 4.886605 0.000000 9 H 3.402449 2.771593 2.477969 0.000000 10 C 4.310901 1.111486 4.633829 2.648883 0.000000 11 C 3.777703 3.733507 5.389870 4.701457 3.051702 12 H 2.150485 5.333509 4.301592 4.964450 4.727053 13 H 1.088801 5.855873 2.490128 4.301035 5.399454 14 H 4.220333 4.394377 5.848776 5.190692 3.521616 15 S 5.170599 3.039489 6.381949 5.038850 2.674904 16 O 5.314758 2.938372 6.396035 5.108896 3.081254 17 O 5.132984 2.057363 5.859180 4.053201 1.427594 18 H 4.813537 1.814697 4.823455 2.636331 1.111680 19 H 4.010664 4.566537 5.856249 5.496988 4.033062 11 12 13 14 15 11 C 0.000000 12 H 2.670840 0.000000 13 H 4.640549 2.477506 0.000000 14 H 1.108366 3.007248 5.021765 0.000000 15 S 1.824140 4.396574 6.138680 2.406114 0.000000 16 O 2.660523 4.712417 6.241493 3.572138 1.465388 17 O 2.632452 4.961826 6.199134 2.928845 1.685107 18 H 3.865095 5.430825 5.879030 4.086537 3.545708 19 H 1.108099 2.424943 4.699380 1.772530 2.416371 16 17 18 19 16 O 0.000000 17 O 2.584361 0.000000 18 H 4.123420 1.985379 0.000000 19 H 2.884090 3.613846 4.921552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048860 0.528198 0.288306 2 6 0 -1.908889 1.319733 0.170011 3 6 0 -0.656470 0.742643 -0.110960 4 6 0 -0.554765 -0.649138 -0.263617 5 6 0 -1.714241 -1.441653 -0.142404 6 6 0 -2.950015 -0.860258 0.130150 7 1 0 0.727126 2.139819 0.791308 8 1 0 -4.012447 0.984951 0.505595 9 1 0 -1.988062 2.399002 0.299061 10 6 0 0.513485 1.685118 -0.200157 11 6 0 0.731330 -1.336060 -0.571528 12 1 0 -1.641632 -2.521648 -0.260368 13 1 0 -3.838365 -1.482939 0.222834 14 1 0 0.815434 -1.503612 -1.663924 15 16 0 2.196174 -0.388018 -0.039611 16 8 0 2.177902 -0.335672 1.424728 17 8 0 1.725134 1.099338 -0.676384 18 1 0 0.334302 2.490375 -0.945333 19 1 0 0.771123 -2.338484 -0.100949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1322844 0.7409875 0.6195643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2429690780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004844 -0.001744 -0.000080 Ang= 0.59 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) = -0.779872032770E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032431 -0.000394717 0.000013087 2 6 0.000275471 -0.000081796 -0.000073100 3 6 -0.000335174 0.000426125 -0.000009862 4 6 -0.000222650 -0.000681032 0.000002929 5 6 0.000328529 0.000152065 0.000040468 6 6 -0.000144078 0.000378574 0.000013168 7 1 -0.000033044 -0.000047221 0.000113860 8 1 0.000015380 0.000019394 -0.000032035 9 1 -0.000030605 -0.000012395 -0.000048989 10 6 0.000194533 0.000038950 -0.000228905 11 6 0.000131081 0.000237076 0.000551108 12 1 -0.000042611 0.000012899 0.000036094 13 1 0.000031924 -0.000013426 0.000022081 14 1 0.000185226 0.000100541 -0.000311557 15 16 -0.000234465 -0.000315499 0.001435195 16 8 0.000272672 -0.000043100 -0.001399127 17 8 -0.000229499 0.000220255 -0.000176573 18 1 0.000046957 -0.000003600 0.000162758 19 1 -0.000177214 0.000006908 -0.000110600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435195 RMS 0.000336099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418697 RMS 0.000172964 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.72D-05 DEPred=-5.99D-06 R= 4.55D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.1628D+00 6.7538D-01 Trust test= 4.55D+00 RLast= 2.25D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00628 0.01461 0.01534 0.01809 Eigenvalues --- 0.02065 0.02089 0.02105 0.02126 0.02129 Eigenvalues --- 0.02149 0.04503 0.05461 0.06559 0.07025 Eigenvalues --- 0.07846 0.10420 0.11489 0.12116 0.12435 Eigenvalues --- 0.15691 0.16000 0.16001 0.16019 0.16056 Eigenvalues --- 0.18732 0.21693 0.22002 0.22726 0.24237 Eigenvalues --- 0.24616 0.25700 0.27224 0.31642 0.32156 Eigenvalues --- 0.32555 0.33222 0.33667 0.34822 0.34905 Eigenvalues --- 0.34935 0.34997 0.36122 0.40513 0.41351 Eigenvalues --- 0.43133 0.44916 0.45828 0.46985 0.57872 Eigenvalues --- 1.07442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.02381892D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.56859 -2.49909 -0.71450 2.52974 -0.88473 Iteration 1 RMS(Cart)= 0.02305858 RMS(Int)= 0.00032993 Iteration 2 RMS(Cart)= 0.00039580 RMS(Int)= 0.00009738 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00008 -0.00011 0.00040 0.00026 2.63239 R2 2.64737 -0.00033 -0.00005 -0.00075 -0.00085 2.64651 R3 2.05654 -0.00001 0.00004 -0.00006 -0.00003 2.05651 R4 2.65944 -0.00024 -0.00085 0.00021 -0.00061 2.65882 R5 2.05949 -0.00001 -0.00008 0.00006 -0.00003 2.05946 R6 2.65283 0.00029 0.00019 0.00056 0.00080 2.65363 R7 2.84403 0.00010 0.00009 0.00045 0.00059 2.84461 R8 2.66388 -0.00029 -0.00057 0.00012 -0.00044 2.66345 R9 2.81608 -0.00005 0.00028 0.00019 0.00044 2.81651 R10 2.63171 0.00008 -0.00009 0.00039 0.00028 2.63198 R11 2.05761 -0.00002 -0.00010 0.00006 -0.00004 2.05757 R12 2.05754 -0.00002 0.00002 -0.00004 -0.00002 2.05751 R13 2.10040 0.00008 0.00056 -0.00010 0.00046 2.10087 R14 2.69776 -0.00007 -0.00046 -0.00005 -0.00048 2.69728 R15 2.10077 -0.00012 -0.00080 -0.00010 -0.00090 2.09987 R16 2.09451 0.00032 0.00196 -0.00008 0.00188 2.09639 R17 3.44713 -0.00021 -0.00174 -0.00032 -0.00212 3.44500 R18 2.09400 -0.00007 0.00057 -0.00032 0.00025 2.09425 R19 2.76918 -0.00142 -0.00204 -0.00001 -0.00206 2.76713 R20 3.18439 0.00026 0.00246 0.00090 0.00337 3.18776 A1 2.08965 0.00002 -0.00010 -0.00002 -0.00013 2.08953 A2 2.09800 -0.00003 0.00005 -0.00006 -0.00001 2.09799 A3 2.09553 0.00001 0.00005 0.00008 0.00014 2.09567 A4 2.10864 0.00002 -0.00018 0.00022 0.00011 2.10874 A5 2.08663 -0.00004 0.00043 -0.00053 -0.00013 2.08650 A6 2.08792 0.00002 -0.00025 0.00031 0.00003 2.08794 A7 2.08603 -0.00006 0.00045 -0.00022 0.00018 2.08620 A8 2.03405 0.00012 0.00132 0.00061 0.00166 2.03571 A9 2.16289 -0.00006 -0.00184 -0.00039 -0.00192 2.16097 A10 2.08110 -0.00002 -0.00029 -0.00024 -0.00054 2.08056 A11 2.14361 -0.00010 0.00116 0.00058 0.00196 2.14557 A12 2.05836 0.00012 -0.00089 -0.00035 -0.00146 2.05690 A13 2.10830 0.00001 -0.00003 0.00024 0.00027 2.10857 A14 2.08687 0.00004 0.00019 0.00012 0.00028 2.08715 A15 2.08801 -0.00005 -0.00016 -0.00036 -0.00055 2.08746 A16 2.09262 0.00003 0.00012 0.00002 0.00013 2.09275 A17 2.09397 0.00001 0.00003 0.00005 0.00009 2.09406 A18 2.09659 -0.00004 -0.00015 -0.00007 -0.00022 2.09638 A19 1.93130 -0.00007 -0.00147 -0.00020 -0.00172 1.92957 A20 2.00711 -0.00001 -0.00547 0.00000 -0.00504 2.00208 A21 1.94770 0.00006 0.00255 0.00086 0.00328 1.95099 A22 1.87789 0.00007 0.00437 -0.00063 0.00355 1.88144 A23 1.90984 -0.00001 -0.00029 -0.00014 -0.00040 1.90944 A24 1.78280 -0.00004 0.00065 0.00008 0.00065 1.78345 A25 1.91646 -0.00001 -0.00253 0.00046 -0.00211 1.91435 A26 1.97493 0.00021 0.00710 0.00060 0.00794 1.98287 A27 1.93933 -0.00016 -0.00339 0.00028 -0.00322 1.93610 A28 1.88076 -0.00019 -0.00413 -0.00059 -0.00474 1.87602 A29 1.85363 0.00005 -0.00010 0.00003 -0.00004 1.85358 A30 1.89387 0.00008 0.00260 -0.00086 0.00165 1.89552 A31 1.87543 0.00019 0.00136 0.00011 0.00148 1.87690 A32 1.69518 -0.00009 0.00008 0.00102 0.00145 1.69663 A33 1.92048 -0.00001 -0.00218 -0.00099 -0.00324 1.91724 A34 2.06390 0.00007 -0.00620 -0.00057 -0.00647 2.05743 D1 0.00338 0.00000 -0.00048 0.00032 -0.00017 0.00321 D2 -3.13569 -0.00002 0.00024 -0.00092 -0.00067 -3.13636 D3 -3.14137 0.00001 -0.00042 0.00067 0.00025 -3.14112 D4 0.00275 -0.00001 0.00031 -0.00056 -0.00025 0.00250 D5 0.00145 -0.00001 -0.00085 -0.00075 -0.00160 -0.00015 D6 3.14046 -0.00001 -0.00042 -0.00067 -0.00109 3.13937 D7 -3.13699 -0.00002 -0.00091 -0.00111 -0.00202 -3.13901 D8 0.00201 -0.00003 -0.00048 -0.00102 -0.00150 0.00051 D9 -0.00845 0.00001 0.00203 0.00071 0.00276 -0.00570 D10 -3.12804 0.00000 0.00589 0.00029 0.00618 -3.12185 D11 3.13061 0.00004 0.00130 0.00195 0.00326 3.13387 D12 0.01103 0.00002 0.00516 0.00153 0.00669 0.01771 D13 0.00862 -0.00002 -0.00223 -0.00129 -0.00353 0.00508 D14 3.13355 -0.00002 -0.00346 -0.00249 -0.00600 3.12755 D15 3.12648 0.00000 -0.00635 -0.00082 -0.00717 3.11931 D16 -0.03177 0.00000 -0.00758 -0.00203 -0.00964 -0.04141 D17 1.16244 0.00005 0.03675 0.00655 0.04321 1.20565 D18 -2.98872 0.00009 0.03733 0.00556 0.04286 -2.94587 D19 -0.96870 0.00007 0.03637 0.00627 0.04266 -0.92604 D20 -1.95607 0.00004 0.04077 0.00611 0.04677 -1.90931 D21 0.17595 0.00007 0.04135 0.00511 0.04641 0.22236 D22 2.19597 0.00006 0.04039 0.00583 0.04622 2.24219 D23 -0.00391 0.00001 0.00093 0.00087 0.00180 -0.00211 D24 3.14099 0.00002 0.00086 0.00057 0.00142 -3.14078 D25 -3.12965 0.00001 0.00208 0.00200 0.00411 -3.12555 D26 0.01524 0.00002 0.00201 0.00170 0.00373 0.01897 D27 -1.67076 0.00012 -0.02175 -0.00227 -0.02402 -1.69478 D28 0.43129 0.00001 -0.02400 -0.00230 -0.02627 0.40503 D29 2.56697 0.00015 -0.01800 -0.00277 -0.02074 2.54623 D30 1.45437 0.00011 -0.02296 -0.00346 -0.02645 1.42793 D31 -2.72675 0.00001 -0.02521 -0.00349 -0.02869 -2.75545 D32 -0.59108 0.00015 -0.01921 -0.00396 -0.02316 -0.61424 D33 -0.00117 0.00001 0.00062 0.00016 0.00079 -0.00038 D34 -3.14016 0.00001 0.00020 0.00008 0.00027 -3.13990 D35 3.13712 -0.00001 0.00070 0.00046 0.00117 3.13829 D36 -0.00188 0.00000 0.00027 0.00038 0.00065 -0.00123 D37 -0.79708 -0.00007 -0.03853 -0.00306 -0.04175 -0.83882 D38 1.36350 -0.00010 -0.04089 -0.00381 -0.04475 1.31875 D39 -2.90976 -0.00010 -0.03923 -0.00417 -0.04352 -2.95328 D40 1.15828 0.00004 0.02059 0.00259 0.02322 1.18150 D41 -0.82539 0.00004 0.02253 0.00322 0.02574 -0.79965 D42 -3.00266 0.00003 0.01909 0.00314 0.02229 -2.98037 D43 1.29686 0.00003 0.02103 0.00378 0.02481 1.32167 D44 -1.00253 0.00003 0.01821 0.00244 0.02063 -0.98190 D45 -2.98620 0.00003 0.02015 0.00308 0.02316 -2.96304 D46 1.05677 -0.00001 0.00731 -0.00070 0.00677 1.06354 D47 -0.89018 -0.00018 0.00638 -0.00100 0.00541 -0.88477 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.089892 0.001800 NO RMS Displacement 0.023048 0.001200 NO Predicted change in Energy=-6.113871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886011 2.472138 -0.084839 2 6 0 0.207310 3.334081 -0.131178 3 6 0 1.513312 2.834215 -0.286454 4 6 0 1.716404 1.448531 -0.389047 5 6 0 0.603650 0.584867 -0.340383 6 6 0 -0.685536 1.090084 -0.190030 7 1 0 2.751133 4.302085 0.708666 8 1 0 -1.891928 2.869690 0.035131 9 1 0 0.048510 4.408750 -0.044127 10 6 0 2.626724 3.847190 -0.298081 11 6 0 3.063828 0.838482 -0.572583 12 1 0 0.754119 -0.490667 -0.418584 13 1 0 -1.536869 0.412391 -0.152247 14 1 0 3.235122 0.627483 -1.648136 15 16 0 4.430212 1.899791 0.001880 16 8 0 4.330948 1.996521 1.459606 17 8 0 3.895245 3.334895 -0.705149 18 1 0 2.446765 4.649190 -1.045869 19 1 0 3.130935 -0.137304 -0.051514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392999 0.000000 3 C 2.434851 1.406989 0.000000 4 C 2.812984 2.428819 1.404241 0.000000 5 C 2.417889 2.785503 2.426924 1.409435 0.000000 6 C 1.400475 2.415815 2.808242 2.436680 1.392785 7 H 4.148153 2.848404 2.162663 3.227756 4.419264 8 H 1.088259 2.156413 3.420575 3.901241 3.404311 9 H 2.150687 1.089821 2.164146 3.415222 3.875311 10 C 3.778300 2.478851 1.505304 2.567201 3.838928 11 C 4.302088 3.818710 2.543407 1.490435 2.484092 12 H 3.402885 3.874313 3.413015 2.165029 1.088820 13 H 2.161184 3.402775 3.897030 3.422491 2.155682 14 H 4.778116 4.335261 3.112632 2.136804 2.938823 15 S 5.347647 4.461814 3.076457 2.778706 4.060633 16 O 5.461519 4.617797 3.418996 3.248638 4.373269 17 O 4.897913 3.732333 2.469735 2.899247 4.304684 18 H 4.095184 2.753421 2.177655 3.347993 4.518130 19 H 4.790215 4.539212 3.391434 2.151674 2.644267 6 7 8 9 10 6 C 0.000000 7 H 4.789081 0.000000 8 H 2.161730 4.905448 0.000000 9 H 3.402008 2.807533 2.477960 0.000000 10 C 4.310960 1.111732 4.635164 2.650854 0.000000 11 C 3.777219 3.706200 5.390236 4.703002 3.052660 12 H 2.150260 5.313118 4.301095 4.964110 4.726327 13 H 1.088790 5.853021 2.489879 4.300698 5.399501 14 H 4.208519 4.392205 5.843588 5.198589 3.543912 15 S 5.182985 3.014941 6.396191 5.049386 2.671125 16 O 5.357989 2.894020 6.443271 5.139975 3.069010 17 O 5.127190 2.059933 5.852846 4.048146 1.427340 18 H 4.817780 1.814253 4.812425 2.610158 1.111204 19 H 4.011374 4.519989 5.854799 5.492541 4.023832 11 12 13 14 15 11 C 0.000000 12 H 2.669290 0.000000 13 H 4.639467 2.476909 0.000000 14 H 1.109360 2.986207 5.005582 0.000000 15 S 1.823016 4.405080 6.151598 2.401991 0.000000 16 O 2.660157 4.744197 6.287990 3.568356 1.464300 17 O 2.634559 4.958196 6.193108 2.941949 1.686891 18 H 3.889249 5.447629 5.883737 4.142265 3.548384 19 H 1.108230 2.430814 4.701139 1.773403 2.416760 16 17 18 19 16 O 0.000000 17 O 2.582101 0.000000 18 H 4.106605 1.985335 0.000000 19 H 2.876930 3.614910 4.936330 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057400 0.529160 0.275842 2 6 0 -1.916075 1.319822 0.163263 3 6 0 -0.661308 0.740959 -0.101492 4 6 0 -0.558507 -0.651925 -0.247086 5 6 0 -1.719108 -1.443111 -0.130736 6 6 0 -2.957159 -0.859870 0.127931 7 1 0 0.742001 2.100757 0.825214 8 1 0 -4.022998 0.987518 0.480386 9 1 0 -1.996524 2.399971 0.283739 10 6 0 0.512594 1.680132 -0.177978 11 6 0 0.728072 -1.342667 -0.545390 12 1 0 -1.646339 -2.523808 -0.241770 13 1 0 -3.846175 -1.482086 0.217157 14 1 0 0.803840 -1.537295 -1.634912 15 16 0 2.200858 -0.386217 -0.056014 16 8 0 2.217891 -0.319779 1.406680 17 8 0 1.710350 1.097578 -0.691116 18 1 0 0.330415 2.510500 -0.893571 19 1 0 0.769464 -2.333474 -0.050654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1460641 0.7375214 0.6162380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1380012231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001690 -0.001523 -0.000499 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780060639313E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103259 -0.000205638 0.000022194 2 6 0.000327147 0.000008830 -0.000064268 3 6 -0.000210229 0.000272618 -0.000021873 4 6 -0.000093699 -0.000222815 0.000021551 5 6 0.000274843 0.000057269 -0.000010429 6 6 -0.000157810 0.000164227 0.000004767 7 1 -0.000020282 0.000012496 0.000048627 8 1 0.000006723 0.000039851 -0.000014071 9 1 -0.000027565 -0.000000231 -0.000011485 10 6 0.000062683 -0.000139705 -0.000042013 11 6 -0.000048570 0.000001233 0.000039808 12 1 -0.000026617 -0.000009546 0.000023372 13 1 0.000018975 -0.000037072 0.000017256 14 1 0.000017304 0.000018554 -0.000049285 15 16 -0.000027735 -0.000030582 0.000313794 16 8 0.000058543 0.000008856 -0.000284688 17 8 -0.000075856 0.000062517 -0.000010281 18 1 0.000011180 -0.000016297 0.000049050 19 1 0.000014226 0.000015433 -0.000032025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327147 RMS 0.000111874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286793 RMS 0.000051242 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.89D-05 DEPred=-6.11D-06 R= 3.08D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.1628D+00 4.7759D-01 Trust test= 3.08D+00 RLast= 1.59D-01 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00587 0.01310 0.01480 0.01582 Eigenvalues --- 0.02059 0.02066 0.02094 0.02122 0.02126 Eigenvalues --- 0.02150 0.04178 0.05455 0.06514 0.06984 Eigenvalues --- 0.07540 0.10476 0.11260 0.12084 0.12346 Eigenvalues --- 0.15145 0.16000 0.16001 0.16024 0.16076 Eigenvalues --- 0.18217 0.21537 0.22000 0.22636 0.24231 Eigenvalues --- 0.24632 0.26015 0.27288 0.31669 0.32077 Eigenvalues --- 0.32407 0.32562 0.33620 0.34819 0.34905 Eigenvalues --- 0.34933 0.34997 0.36084 0.39751 0.41297 Eigenvalues --- 0.42605 0.44070 0.45839 0.45908 0.57858 Eigenvalues --- 0.84571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.72902601D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34677 -0.33087 -0.34876 0.62969 -0.29683 Iteration 1 RMS(Cart)= 0.00522615 RMS(Int)= 0.00003116 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00002766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 0.00014 0.00033 0.00015 0.00048 2.63287 R2 2.64651 -0.00009 -0.00025 -0.00018 -0.00045 2.64607 R3 2.05651 0.00001 0.00002 -0.00001 0.00001 2.05653 R4 2.65882 -0.00021 -0.00030 -0.00044 -0.00074 2.65808 R5 2.05946 0.00000 0.00001 0.00000 0.00001 2.05947 R6 2.65363 0.00012 0.00045 0.00005 0.00052 2.65415 R7 2.84461 -0.00006 0.00006 -0.00020 -0.00013 2.84448 R8 2.66345 -0.00015 -0.00025 -0.00031 -0.00055 2.66290 R9 2.81651 -0.00001 -0.00006 0.00015 0.00008 2.81659 R10 2.63198 0.00013 0.00035 0.00012 0.00047 2.63245 R11 2.05757 0.00000 0.00002 -0.00001 0.00001 2.05758 R12 2.05751 0.00001 0.00004 -0.00001 0.00003 2.05754 R13 2.10087 0.00005 0.00015 0.00015 0.00030 2.10117 R14 2.69728 -0.00007 -0.00023 -0.00010 -0.00031 2.69697 R15 2.09987 -0.00005 -0.00030 -0.00005 -0.00035 2.09952 R16 2.09639 0.00005 0.00064 -0.00012 0.00052 2.09691 R17 3.44500 0.00001 -0.00030 0.00009 -0.00022 3.44478 R18 2.09425 -0.00003 -0.00011 -0.00001 -0.00012 2.09413 R19 2.76713 -0.00029 -0.00101 0.00017 -0.00083 2.76629 R20 3.18776 0.00001 0.00061 0.00015 0.00075 3.18852 A1 2.08953 -0.00001 -0.00005 -0.00002 -0.00007 2.08946 A2 2.09799 -0.00003 -0.00007 -0.00026 -0.00032 2.09766 A3 2.09567 0.00005 0.00011 0.00028 0.00039 2.09606 A4 2.10874 0.00001 0.00004 0.00000 0.00006 2.10880 A5 2.08650 -0.00003 -0.00009 -0.00020 -0.00030 2.08619 A6 2.08794 0.00002 0.00005 0.00020 0.00024 2.08819 A7 2.08620 0.00001 0.00005 0.00006 0.00008 2.08629 A8 2.03571 0.00002 0.00052 0.00014 0.00058 2.03629 A9 2.16097 -0.00004 -0.00059 -0.00021 -0.00071 2.16026 A10 2.08056 0.00000 -0.00010 -0.00001 -0.00012 2.08044 A11 2.14557 -0.00002 0.00015 -0.00005 0.00016 2.14573 A12 2.05690 0.00002 -0.00006 0.00005 -0.00006 2.05684 A13 2.10857 0.00000 0.00005 0.00002 0.00008 2.10865 A14 2.08715 0.00003 0.00014 0.00018 0.00031 2.08746 A15 2.08746 -0.00003 -0.00019 -0.00019 -0.00039 2.08707 A16 2.09275 -0.00002 0.00002 -0.00005 -0.00003 2.09272 A17 2.09406 0.00005 0.00010 0.00028 0.00039 2.09444 A18 2.09638 -0.00003 -0.00013 -0.00023 -0.00036 2.09602 A19 1.92957 -0.00003 -0.00066 0.00011 -0.00058 1.92899 A20 2.00208 0.00005 -0.00093 0.00016 -0.00065 2.00143 A21 1.95099 -0.00001 0.00089 -0.00022 0.00063 1.95162 A22 1.88144 0.00002 0.00055 0.00042 0.00093 1.88237 A23 1.90944 0.00000 -0.00016 -0.00017 -0.00031 1.90912 A24 1.78345 -0.00003 0.00041 -0.00033 0.00004 1.78349 A25 1.91435 -0.00001 -0.00070 0.00001 -0.00070 1.91365 A26 1.98287 0.00003 0.00177 -0.00010 0.00171 1.98458 A27 1.93610 0.00002 -0.00058 0.00053 -0.00007 1.93604 A28 1.87602 -0.00001 -0.00130 0.00008 -0.00123 1.87480 A29 1.85358 0.00000 -0.00005 -0.00006 -0.00011 1.85348 A30 1.89552 -0.00002 0.00074 -0.00047 0.00024 1.89576 A31 1.87690 0.00006 0.00057 0.00017 0.00075 1.87765 A32 1.69663 -0.00002 0.00030 -0.00013 0.00025 1.69689 A33 1.91724 -0.00001 -0.00018 -0.00053 -0.00072 1.91652 A34 2.05743 0.00002 -0.00073 -0.00052 -0.00114 2.05630 D1 0.00321 0.00000 0.00002 -0.00004 -0.00002 0.00319 D2 -3.13636 0.00000 -0.00011 0.00038 0.00027 -3.13610 D3 -3.14112 0.00000 0.00009 -0.00006 0.00003 -3.14109 D4 0.00250 0.00000 -0.00005 0.00036 0.00032 0.00281 D5 -0.00015 -0.00001 -0.00080 -0.00033 -0.00113 -0.00128 D6 3.13937 -0.00001 -0.00088 -0.00025 -0.00113 3.13824 D7 -3.13901 -0.00001 -0.00087 -0.00031 -0.00118 -3.14019 D8 0.00051 -0.00001 -0.00095 -0.00023 -0.00118 -0.00068 D9 -0.00570 0.00002 0.00132 0.00048 0.00180 -0.00390 D10 -3.12185 0.00002 0.00241 0.00111 0.00350 -3.11835 D11 3.13387 0.00001 0.00146 0.00005 0.00151 3.13538 D12 0.01771 0.00002 0.00254 0.00068 0.00321 0.02093 D13 0.00508 -0.00002 -0.00186 -0.00054 -0.00239 0.00269 D14 3.12755 -0.00002 -0.00265 -0.00086 -0.00350 3.12405 D15 3.11931 -0.00003 -0.00301 -0.00121 -0.00421 3.11510 D16 -0.04141 -0.00003 -0.00380 -0.00152 -0.00531 -0.04672 D17 1.20565 -0.00001 0.00905 0.00035 0.00939 1.21503 D18 -2.94587 0.00003 0.00857 0.00111 0.00969 -2.93617 D19 -0.92604 0.00002 0.00910 0.00064 0.00976 -0.91628 D20 -1.90931 0.00000 0.01018 0.00100 0.01116 -1.89815 D21 0.22236 0.00004 0.00970 0.00176 0.01146 0.23383 D22 2.24219 0.00003 0.01023 0.00129 0.01153 2.25372 D23 -0.00211 0.00001 0.00110 0.00017 0.00127 -0.00084 D24 -3.14078 0.00002 0.00112 0.00032 0.00144 -3.13933 D25 -3.12555 0.00001 0.00185 0.00047 0.00232 -3.12323 D26 0.01897 0.00002 0.00187 0.00062 0.00249 0.02146 D27 -1.69478 0.00002 -0.00291 0.00081 -0.00210 -1.69688 D28 0.40503 0.00002 -0.00389 0.00085 -0.00303 0.40200 D29 2.54623 0.00002 -0.00208 0.00056 -0.00150 2.54473 D30 1.42793 0.00002 -0.00369 0.00050 -0.00319 1.42474 D31 -2.75545 0.00001 -0.00467 0.00054 -0.00412 -2.75956 D32 -0.61424 0.00002 -0.00285 0.00025 -0.00259 -0.61684 D33 -0.00038 0.00001 0.00024 0.00027 0.00050 0.00012 D34 -3.13990 0.00001 0.00032 0.00018 0.00050 -3.13939 D35 3.13829 0.00000 0.00022 0.00012 0.00033 3.13862 D36 -0.00123 0.00000 0.00030 0.00003 0.00033 -0.00090 D37 -0.83882 -0.00003 -0.00716 -0.00124 -0.00844 -0.84726 D38 1.31875 -0.00002 -0.00826 -0.00067 -0.00892 1.30983 D39 -2.95328 -0.00003 -0.00803 -0.00084 -0.00889 -2.96218 D40 1.18150 0.00001 0.00547 -0.00101 0.00446 1.18596 D41 -0.79965 0.00001 0.00538 -0.00043 0.00493 -0.79471 D42 -2.98037 0.00000 0.00479 -0.00100 0.00380 -2.97657 D43 1.32167 0.00000 0.00470 -0.00043 0.00427 1.32595 D44 -0.98190 -0.00001 0.00443 -0.00127 0.00317 -0.97873 D45 -2.96304 -0.00001 0.00435 -0.00070 0.00364 -2.95940 D46 1.06354 -0.00001 -0.00020 0.00053 0.00038 1.06392 D47 -0.88477 -0.00007 -0.00091 0.00054 -0.00036 -0.88513 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.022051 0.001800 NO RMS Displacement 0.005226 0.001200 NO Predicted change in Energy=-1.516748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887198 2.472286 -0.088792 2 6 0 0.206310 3.334406 -0.135061 3 6 0 1.512343 2.834542 -0.286476 4 6 0 1.715838 1.448524 -0.387510 5 6 0 0.603406 0.584954 -0.338196 6 6 0 -0.686289 1.090255 -0.190235 7 1 0 2.753997 4.293315 0.716435 8 1 0 -1.893278 2.870336 0.028189 9 1 0 0.046909 4.409201 -0.050645 10 6 0 2.626524 3.846610 -0.293766 11 6 0 3.063247 0.838444 -0.571384 12 1 0 0.753817 -0.490781 -0.413776 13 1 0 -1.537220 0.412088 -0.151487 14 1 0 3.232157 0.624333 -1.646983 15 16 0 4.432206 1.900515 -0.004886 16 8 0 4.341640 1.998643 1.452870 17 8 0 3.892727 3.335740 -0.709187 18 1 0 2.445367 4.654882 -1.034200 19 1 0 3.131371 -0.135880 -0.047850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393252 0.000000 3 C 2.434770 1.406597 0.000000 4 C 2.813026 2.428777 1.404515 0.000000 5 C 2.417876 2.785398 2.426827 1.409145 0.000000 6 C 1.400237 2.415780 2.808164 2.436696 1.393031 7 H 4.150041 2.852238 2.162303 3.223244 4.414661 8 H 1.088267 2.156450 3.420314 3.901291 3.404503 9 H 2.150733 1.089825 2.163947 3.415319 3.875209 10 C 3.778495 2.478906 1.505236 2.566895 3.838409 11 C 4.302133 3.818677 2.543793 1.490476 2.483838 12 H 3.402692 3.874211 3.413113 2.164967 1.088826 13 H 2.161220 3.402956 3.896965 3.422322 2.155695 14 H 4.776189 4.334301 3.113481 2.136537 2.936802 15 S 5.350703 4.464436 3.078523 2.780172 4.062205 16 O 5.471911 4.626743 3.424759 3.253378 4.379592 17 O 4.896747 3.730857 2.469031 2.898949 4.303962 18 H 4.094327 2.750543 2.177904 3.351291 4.521235 19 H 4.790940 4.539436 3.391401 2.151614 2.644714 6 7 8 9 10 6 C 0.000000 7 H 4.787193 0.000000 8 H 2.161763 4.908738 0.000000 9 H 3.401833 2.816055 2.477628 0.000000 10 C 4.310794 1.111890 4.635231 2.651420 0.000000 11 C 3.777261 3.700034 5.390288 4.703166 3.052354 12 H 2.150244 5.307135 4.301111 4.964012 4.725928 13 H 1.088804 5.850791 2.490391 4.300761 5.399347 14 H 4.206355 4.390423 5.841303 5.198012 3.546979 15 S 5.185545 3.010347 6.399484 5.052369 2.670436 16 O 5.367032 2.885909 6.454748 5.149375 3.067140 17 O 5.126296 2.060596 5.851340 4.046766 1.427177 18 H 4.819348 1.814030 4.810105 2.603909 1.111019 19 H 4.012258 4.510468 5.855785 5.492876 4.021887 11 12 13 14 15 11 C 0.000000 12 H 2.669297 0.000000 13 H 4.639222 2.476453 0.000000 14 H 1.109635 2.984368 5.002851 0.000000 15 S 1.822900 4.406364 6.153938 2.401092 0.000000 16 O 2.660443 4.749113 6.296992 3.567740 1.463859 17 O 2.635055 4.958053 6.192180 2.944069 1.687290 18 H 3.893736 5.451984 5.885702 4.152092 3.548740 19 H 1.108168 2.431588 4.701782 1.773502 2.416800 16 17 18 19 16 O 0.000000 17 O 2.581442 0.000000 18 H 4.103289 1.985100 0.000000 19 H 2.876300 3.615132 4.939119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059606 0.528764 0.272551 2 6 0 -1.918112 1.319713 0.160560 3 6 0 -0.662839 0.740888 -0.099762 4 6 0 -0.559326 -0.652383 -0.243787 5 6 0 -1.719519 -1.443638 -0.127349 6 6 0 -2.958433 -0.860354 0.128395 7 1 0 0.743685 2.091325 0.834884 8 1 0 -4.025701 0.987601 0.473686 9 1 0 -1.999521 2.400083 0.278416 10 6 0 0.512025 1.679125 -0.171458 11 6 0 0.727425 -1.343009 -0.541827 12 1 0 -1.646458 -2.524590 -0.235733 13 1 0 -3.846982 -1.483188 0.218132 14 1 0 0.801141 -1.540582 -1.631240 15 16 0 2.201899 -0.385604 -0.059889 16 8 0 2.226992 -0.318325 1.402208 17 8 0 1.707247 1.098479 -0.692159 18 1 0 0.329859 2.515622 -0.879591 19 1 0 0.769987 -2.332478 -0.044659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491407 0.7367603 0.6154585 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1137208902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000332 -0.000173 Ang= 0.04 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) = -0.780080028894E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068510 -0.000118327 0.000004250 2 6 0.000122128 0.000031683 -0.000006251 3 6 -0.000060046 0.000080226 -0.000002030 4 6 -0.000001653 -0.000091165 0.000013482 5 6 0.000132462 0.000006280 -0.000004687 6 6 -0.000096861 0.000092865 0.000004105 7 1 0.000000992 -0.000001305 0.000003391 8 1 0.000007240 0.000018390 -0.000006691 9 1 -0.000022730 0.000005157 -0.000005623 10 6 0.000040132 -0.000059784 0.000010818 11 6 -0.000043075 -0.000008409 -0.000067053 12 1 -0.000013565 -0.000008037 0.000005079 13 1 0.000012154 -0.000014180 0.000005634 14 1 -0.000019556 0.000004248 0.000025725 15 16 0.000008706 0.000028375 -0.000095950 16 8 -0.000012383 0.000011439 0.000107970 17 8 -0.000005733 -0.000014769 0.000015423 18 1 -0.000002801 0.000034432 -0.000011016 19 1 0.000023101 0.000002879 0.000003424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132462 RMS 0.000047331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109053 RMS 0.000021719 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.94D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 1.1628D+00 1.0283D-01 Trust test= 1.28D+00 RLast= 3.43D-02 DXMaxT set to 6.91D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00522 0.00965 0.01466 0.01579 Eigenvalues --- 0.02047 0.02066 0.02097 0.02120 0.02126 Eigenvalues --- 0.02150 0.04206 0.05489 0.06512 0.06963 Eigenvalues --- 0.07549 0.10471 0.11447 0.11915 0.12318 Eigenvalues --- 0.15116 0.15910 0.16000 0.16002 0.16038 Eigenvalues --- 0.18089 0.21485 0.22000 0.22585 0.24202 Eigenvalues --- 0.24611 0.26052 0.27259 0.31690 0.32201 Eigenvalues --- 0.32275 0.32573 0.33619 0.34822 0.34907 Eigenvalues --- 0.34933 0.35001 0.36000 0.38375 0.41251 Eigenvalues --- 0.41774 0.43473 0.45476 0.45859 0.57885 Eigenvalues --- 0.86735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.87229216D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35841 -0.41571 0.04765 0.03369 -0.02403 Iteration 1 RMS(Cart)= 0.00094660 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00008 0.00014 0.00015 0.00029 2.63315 R2 2.64607 -0.00005 -0.00011 -0.00014 -0.00025 2.64582 R3 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65808 -0.00003 -0.00021 0.00000 -0.00022 2.65787 R5 2.05947 0.00001 0.00000 0.00002 0.00003 2.05950 R6 2.65415 0.00006 0.00012 0.00014 0.00026 2.65441 R7 2.84448 0.00000 -0.00007 0.00011 0.00004 2.84452 R8 2.66290 -0.00005 -0.00015 -0.00010 -0.00025 2.66265 R9 2.81659 -0.00002 0.00002 -0.00012 -0.00010 2.81649 R10 2.63245 0.00008 0.00013 0.00015 0.00028 2.63273 R11 2.05758 0.00001 0.00001 0.00001 0.00002 2.05760 R12 2.05754 0.00000 0.00001 -0.00001 -0.00001 2.05754 R13 2.10117 0.00000 0.00008 -0.00003 0.00005 2.10121 R14 2.69697 -0.00003 -0.00007 -0.00004 -0.00011 2.69686 R15 2.09952 0.00003 -0.00006 0.00016 0.00009 2.09961 R16 2.09691 -0.00003 0.00005 -0.00008 -0.00003 2.09687 R17 3.44478 0.00002 0.00005 0.00001 0.00006 3.44485 R18 2.09413 0.00000 -0.00004 0.00000 -0.00004 2.09409 R19 2.76629 0.00011 -0.00012 0.00016 0.00003 2.76633 R20 3.18852 -0.00003 0.00008 0.00001 0.00009 3.18860 A1 2.08946 0.00000 -0.00002 0.00001 -0.00001 2.08945 A2 2.09766 -0.00002 -0.00011 -0.00010 -0.00020 2.09746 A3 2.09606 0.00002 0.00013 0.00009 0.00022 2.09628 A4 2.10880 0.00000 0.00002 0.00000 0.00002 2.10882 A5 2.08619 -0.00002 -0.00010 -0.00013 -0.00023 2.08597 A6 2.08819 0.00002 0.00008 0.00013 0.00021 2.08840 A7 2.08629 0.00000 0.00002 -0.00004 -0.00002 2.08627 A8 2.03629 0.00002 0.00010 0.00010 0.00021 2.03650 A9 2.16026 -0.00002 -0.00013 -0.00006 -0.00020 2.16006 A10 2.08044 0.00000 -0.00002 0.00002 0.00000 2.08044 A11 2.14573 0.00000 0.00001 -0.00008 -0.00008 2.14566 A12 2.05684 0.00000 0.00001 0.00005 0.00007 2.05691 A13 2.10865 0.00000 0.00002 0.00000 0.00002 2.10867 A14 2.08746 0.00001 0.00009 0.00008 0.00017 2.08763 A15 2.08707 -0.00002 -0.00011 -0.00008 -0.00019 2.08688 A16 2.09272 0.00000 -0.00002 0.00001 -0.00001 2.09271 A17 2.09444 0.00002 0.00013 0.00008 0.00020 2.09465 A18 2.09602 -0.00002 -0.00011 -0.00008 -0.00019 2.09582 A19 1.92899 -0.00001 -0.00009 -0.00010 -0.00019 1.92881 A20 2.00143 0.00001 0.00002 0.00000 0.00001 2.00144 A21 1.95162 0.00001 0.00003 0.00017 0.00021 1.95183 A22 1.88237 0.00000 0.00016 -0.00014 0.00003 1.88240 A23 1.90912 0.00000 -0.00009 -0.00005 -0.00014 1.90899 A24 1.78349 0.00000 -0.00004 0.00012 0.00008 1.78357 A25 1.91365 -0.00001 -0.00013 -0.00004 -0.00016 1.91348 A26 1.98458 -0.00001 0.00020 -0.00015 0.00005 1.98463 A27 1.93604 0.00002 0.00014 0.00006 0.00021 1.93624 A28 1.87480 0.00002 -0.00011 0.00015 0.00004 1.87484 A29 1.85348 0.00000 -0.00004 0.00005 0.00001 1.85349 A30 1.89576 -0.00002 -0.00009 -0.00006 -0.00015 1.89561 A31 1.87765 -0.00001 0.00014 0.00002 0.00016 1.87781 A32 1.69689 0.00001 0.00007 -0.00014 -0.00008 1.69681 A33 1.91652 0.00000 -0.00014 -0.00008 -0.00022 1.91630 A34 2.05630 0.00000 -0.00012 -0.00021 -0.00033 2.05596 D1 0.00319 0.00000 -0.00001 0.00018 0.00017 0.00335 D2 -3.13610 0.00000 0.00011 -0.00012 -0.00001 -3.13610 D3 -3.14109 0.00000 -0.00001 0.00022 0.00021 -3.14088 D4 0.00281 0.00000 0.00012 -0.00008 0.00004 0.00285 D5 -0.00128 0.00000 -0.00028 -0.00013 -0.00041 -0.00169 D6 3.13824 -0.00001 -0.00030 -0.00015 -0.00045 3.13779 D7 -3.14019 0.00000 -0.00028 -0.00017 -0.00045 -3.14064 D8 -0.00068 -0.00001 -0.00030 -0.00019 -0.00049 -0.00117 D9 -0.00390 0.00000 0.00044 -0.00002 0.00042 -0.00348 D10 -3.11835 0.00001 0.00082 0.00003 0.00085 -3.11751 D11 3.13538 0.00001 0.00031 0.00028 0.00059 3.13597 D12 0.02093 0.00001 0.00070 0.00032 0.00102 0.02195 D13 0.00269 -0.00001 -0.00057 -0.00018 -0.00075 0.00194 D14 3.12405 -0.00001 -0.00083 -0.00038 -0.00121 3.12284 D15 3.11510 -0.00001 -0.00098 -0.00022 -0.00120 3.11390 D16 -0.04672 -0.00001 -0.00124 -0.00043 -0.00167 -0.04839 D17 1.21503 0.00000 0.00122 0.00034 0.00156 1.21660 D18 -2.93617 0.00000 0.00138 0.00008 0.00146 -2.93471 D19 -0.91628 0.00001 0.00137 0.00036 0.00172 -0.91456 D20 -1.89815 0.00000 0.00161 0.00039 0.00201 -1.89614 D21 0.23383 0.00000 0.00178 0.00013 0.00191 0.23574 D22 2.25372 0.00001 0.00176 0.00040 0.00217 2.25588 D23 -0.00084 0.00001 0.00029 0.00022 0.00051 -0.00033 D24 -3.13933 0.00000 0.00037 0.00006 0.00043 -3.13890 D25 -3.12323 0.00001 0.00054 0.00042 0.00096 -3.12228 D26 0.02146 0.00001 0.00062 0.00025 0.00087 0.02233 D27 -1.69688 0.00000 0.00011 0.00067 0.00079 -1.69609 D28 0.40200 0.00001 0.00001 0.00075 0.00076 0.40276 D29 2.54473 -0.00001 0.00015 0.00061 0.00076 2.54548 D30 1.42474 0.00000 -0.00014 0.00047 0.00033 1.42507 D31 -2.75956 0.00001 -0.00024 0.00054 0.00030 -2.75926 D32 -0.61684 -0.00001 -0.00010 0.00040 0.00030 -0.61654 D33 0.00012 0.00000 0.00014 -0.00007 0.00007 0.00019 D34 -3.13939 0.00000 0.00016 -0.00005 0.00011 -3.13928 D35 3.13862 0.00000 0.00006 0.00010 0.00015 3.13877 D36 -0.00090 0.00000 0.00008 0.00012 0.00019 -0.00071 D37 -0.84726 0.00000 -0.00104 -0.00018 -0.00123 -0.84849 D38 1.30983 0.00000 -0.00102 -0.00042 -0.00144 1.30839 D39 -2.96218 -0.00001 -0.00107 -0.00048 -0.00154 -2.96372 D40 1.18596 0.00000 0.00047 -0.00087 -0.00041 1.18555 D41 -0.79471 -0.00001 0.00056 -0.00074 -0.00018 -0.79489 D42 -2.97657 -0.00001 0.00035 -0.00091 -0.00055 -2.97712 D43 1.32595 -0.00001 0.00045 -0.00078 -0.00033 1.32562 D44 -0.97873 -0.00001 0.00020 -0.00080 -0.00060 -0.97933 D45 -2.95940 -0.00001 0.00030 -0.00067 -0.00037 -2.95977 D46 1.06392 0.00000 -0.00012 0.00047 0.00035 1.06427 D47 -0.88513 0.00000 -0.00026 0.00053 0.00027 -0.88486 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003747 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-1.467647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887385 2.472235 -0.089529 2 6 0 0.206222 3.334468 -0.135968 3 6 0 1.512232 2.834627 -0.286600 4 6 0 1.715792 1.448449 -0.387198 5 6 0 0.603523 0.584917 -0.337312 6 6 0 -0.686367 1.090268 -0.189813 7 1 0 2.754524 4.291708 0.717769 8 1 0 -1.893455 2.870534 0.026658 9 1 0 0.046484 4.409295 -0.052433 10 6 0 2.626671 3.846446 -0.293048 11 6 0 3.063119 0.838529 -0.571750 12 1 0 0.753832 -0.490894 -0.412128 13 1 0 -1.537097 0.411884 -0.150533 14 1 0 3.231474 0.624819 -1.647499 15 16 0 4.432314 1.900492 -0.005509 16 8 0 4.342193 1.998816 1.452279 17 8 0 3.892557 3.335810 -0.709520 18 1 0 2.445518 4.655942 -1.032217 19 1 0 3.131724 -0.135935 -0.048588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393405 0.000000 3 C 2.434816 1.406483 0.000000 4 C 2.813055 2.428782 1.404651 0.000000 5 C 2.417886 2.785393 2.426832 1.409013 0.000000 6 C 1.400107 2.415792 2.808202 2.436724 1.393181 7 H 4.150387 2.852896 2.162205 3.222428 4.413649 8 H 1.088263 2.156461 3.420252 3.901316 3.404617 9 H 2.150741 1.089839 2.163986 3.415445 3.875218 10 C 3.778686 2.478986 1.505256 2.566897 3.838315 11 C 4.302095 3.818570 2.543809 1.490420 2.483726 12 H 3.402616 3.874213 3.413212 2.164957 1.088834 13 H 2.161225 3.403067 3.896999 3.422245 2.155709 14 H 4.775481 4.333483 3.113051 2.136356 2.936718 15 S 5.350995 4.464657 3.078717 2.780202 4.062077 16 O 5.472639 4.627391 3.425048 3.253393 4.379429 17 O 4.896733 3.730688 2.469006 2.899022 4.303916 18 H 4.094568 2.750274 2.178109 3.352099 4.522066 19 H 4.791395 4.539812 3.391701 2.151695 2.644766 6 7 8 9 10 6 C 0.000000 7 H 4.786717 0.000000 8 H 2.161774 4.909284 0.000000 9 H 3.401747 2.817893 2.477378 0.000000 10 C 4.310847 1.111915 4.635316 2.651804 0.000000 11 C 3.777287 3.698991 5.390247 4.703206 3.052168 12 H 2.150272 5.305913 4.301146 4.964028 4.725910 13 H 1.088801 5.850213 2.490652 4.300772 5.399398 14 H 4.206064 4.389539 5.840457 5.197178 3.546718 15 S 5.185685 3.009323 6.399794 5.052900 2.670161 16 O 5.367340 2.884016 6.455663 5.150503 3.066418 17 O 5.126315 2.060586 5.851186 4.046779 1.427118 18 H 4.819999 1.814001 4.809946 2.603110 1.111067 19 H 4.012647 4.509280 5.856359 5.493436 4.021716 11 12 13 14 15 11 C 0.000000 12 H 2.669392 0.000000 13 H 4.639121 2.476246 0.000000 14 H 1.109618 2.984907 5.002552 0.000000 15 S 1.822934 4.406279 6.153930 2.401144 0.000000 16 O 2.660636 4.748789 6.297095 3.567939 1.463877 17 O 2.635025 4.958195 6.192169 2.943859 1.687336 18 H 3.894368 5.453094 5.886478 4.152861 3.548801 19 H 1.108145 2.431569 4.701956 1.773476 2.416697 16 17 18 19 16 O 0.000000 17 O 2.581298 0.000000 18 H 4.102489 1.985146 0.000000 19 H 2.876629 3.615067 4.939685 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059886 0.528676 0.271881 2 6 0 -1.918296 1.319756 0.159892 3 6 0 -0.662967 0.740979 -0.099647 4 6 0 -0.559350 -0.652447 -0.243429 5 6 0 -1.719338 -1.443710 -0.126611 6 6 0 -2.958497 -0.860395 0.128690 7 1 0 0.744123 2.089532 0.836641 8 1 0 -4.026029 0.987746 0.472230 9 1 0 -2.000118 2.400186 0.277038 10 6 0 0.512199 1.678947 -0.170328 11 6 0 0.727302 -1.342842 -0.542148 12 1 0 -1.646314 -2.524736 -0.234369 13 1 0 -3.846823 -1.483489 0.218798 14 1 0 0.800550 -1.539827 -1.631682 15 16 0 2.201949 -0.385610 -0.060264 16 8 0 2.227408 -0.318363 1.401846 17 8 0 1.707078 1.098659 -0.692051 18 1 0 0.330252 2.516728 -0.877073 19 1 0 0.770280 -2.332539 -0.045520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1494313 0.7367292 0.6154147 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1138976668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000016 -0.000010 Ang= -0.01 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) = -0.780082161372E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018114 -0.000047069 0.000001375 2 6 0.000056119 0.000009385 -0.000011498 3 6 -0.000031336 0.000040383 0.000000156 4 6 -0.000018193 -0.000024317 0.000008886 5 6 0.000039998 0.000003421 -0.000005017 6 6 -0.000032895 0.000037907 0.000005432 7 1 -0.000003825 0.000003454 0.000003751 8 1 0.000003682 0.000007513 -0.000001050 9 1 -0.000005710 -0.000002568 0.000001988 10 6 -0.000006535 -0.000008152 0.000010123 11 6 0.000007437 -0.000005836 -0.000031432 12 1 -0.000006618 -0.000001747 0.000003055 13 1 0.000005338 -0.000005723 0.000000594 14 1 -0.000007275 0.000001259 0.000013797 15 16 0.000016584 0.000023206 -0.000100512 16 8 -0.000019038 0.000000515 0.000094544 17 8 0.000010648 -0.000027491 -0.000000353 18 1 -0.000000851 0.000003477 -0.000000360 19 1 0.000010583 -0.000007618 0.000006524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100512 RMS 0.000025420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095359 RMS 0.000012574 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.13D-07 DEPred=-1.47D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.49D-03 DXMaxT set to 6.91D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00433 0.00975 0.01464 0.01579 Eigenvalues --- 0.02043 0.02066 0.02114 0.02118 0.02126 Eigenvalues --- 0.02150 0.04100 0.05494 0.06465 0.06884 Eigenvalues --- 0.07515 0.10446 0.11038 0.11768 0.12320 Eigenvalues --- 0.14882 0.15570 0.16000 0.16017 0.16033 Eigenvalues --- 0.18112 0.21468 0.22000 0.22559 0.24185 Eigenvalues --- 0.24686 0.25522 0.27287 0.31741 0.32229 Eigenvalues --- 0.32447 0.32568 0.33519 0.34833 0.34905 Eigenvalues --- 0.34933 0.35004 0.35741 0.36641 0.40881 Eigenvalues --- 0.41639 0.43652 0.45178 0.45928 0.57926 Eigenvalues --- 0.83298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.51010911D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40254 -0.31001 -0.15716 0.07611 -0.01149 Iteration 1 RMS(Cart)= 0.00074033 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 0.00002 0.00014 0.00000 0.00014 2.63329 R2 2.64582 -0.00002 -0.00007 -0.00008 -0.00016 2.64566 R3 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R4 2.65787 -0.00003 -0.00011 -0.00006 -0.00017 2.65770 R5 2.05950 0.00000 0.00001 -0.00002 0.00000 2.05949 R6 2.65441 0.00002 0.00009 0.00007 0.00016 2.65456 R7 2.84452 -0.00001 -0.00003 0.00001 -0.00003 2.84449 R8 2.66265 -0.00001 -0.00011 -0.00002 -0.00013 2.66252 R9 2.81649 0.00002 -0.00005 0.00009 0.00004 2.81652 R10 2.63273 0.00002 0.00013 0.00000 0.00014 2.63287 R11 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R12 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R13 2.10121 0.00000 0.00002 0.00001 0.00003 2.10124 R14 2.69686 0.00001 -0.00004 0.00005 0.00001 2.69687 R15 2.09961 0.00000 0.00006 -0.00001 0.00004 2.09966 R16 2.09687 -0.00001 -0.00008 0.00000 -0.00008 2.09679 R17 3.44485 0.00000 0.00011 -0.00003 0.00008 3.44492 R18 2.09409 0.00001 -0.00003 0.00003 0.00000 2.09409 R19 2.76633 0.00010 0.00009 0.00006 0.00015 2.76648 R20 3.18860 -0.00002 -0.00006 0.00000 -0.00006 3.18854 A1 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 A2 2.09746 -0.00001 -0.00011 -0.00003 -0.00013 2.09732 A3 2.09628 0.00001 0.00011 0.00002 0.00013 2.09640 A4 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A5 2.08597 -0.00001 -0.00010 -0.00002 -0.00012 2.08584 A6 2.08840 0.00001 0.00010 0.00001 0.00011 2.08851 A7 2.08627 0.00000 -0.00001 0.00000 -0.00001 2.08626 A8 2.03650 0.00000 0.00004 -0.00001 0.00002 2.03652 A9 2.16006 0.00000 -0.00003 0.00001 -0.00002 2.16004 A10 2.08044 0.00000 0.00002 -0.00002 -0.00001 2.08044 A11 2.14566 0.00000 -0.00009 -0.00003 -0.00012 2.14554 A12 2.05691 0.00001 0.00007 0.00006 0.00012 2.05703 A13 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A14 2.08763 0.00001 0.00007 0.00003 0.00010 2.08773 A15 2.08688 -0.00001 -0.00007 -0.00004 -0.00011 2.08677 A16 2.09271 0.00000 -0.00002 0.00001 -0.00001 2.09271 A17 2.09465 0.00001 0.00011 0.00002 0.00012 2.09477 A18 2.09582 -0.00001 -0.00009 -0.00002 -0.00012 2.09570 A19 1.92881 0.00000 -0.00002 -0.00003 -0.00005 1.92876 A20 2.00144 0.00000 0.00018 -0.00004 0.00015 2.00159 A21 1.95183 0.00000 -0.00004 0.00002 -0.00002 1.95181 A22 1.88240 0.00000 -0.00006 0.00004 -0.00003 1.88237 A23 1.90899 0.00000 -0.00006 0.00000 -0.00006 1.90893 A24 1.78357 0.00000 -0.00001 0.00003 0.00001 1.78358 A25 1.91348 0.00000 -0.00001 0.00001 0.00000 1.91349 A26 1.98463 -0.00001 -0.00023 -0.00005 -0.00028 1.98435 A27 1.93624 0.00001 0.00023 0.00000 0.00023 1.93647 A28 1.87484 0.00001 0.00018 -0.00002 0.00016 1.87500 A29 1.85349 0.00000 0.00000 0.00001 0.00001 1.85350 A30 1.89561 -0.00001 -0.00016 0.00006 -0.00010 1.89551 A31 1.87781 -0.00002 0.00003 -0.00010 -0.00007 1.87774 A32 1.69681 0.00001 -0.00008 -0.00006 -0.00014 1.69667 A33 1.91630 0.00000 -0.00003 0.00004 0.00000 1.91630 A34 2.05596 0.00000 0.00003 0.00001 0.00005 2.05601 D1 0.00335 0.00000 0.00006 -0.00003 0.00003 0.00339 D2 -3.13610 0.00000 0.00006 0.00009 0.00015 -3.13596 D3 -3.14088 0.00000 0.00006 -0.00005 0.00001 -3.14087 D4 0.00285 0.00000 0.00005 0.00007 0.00012 0.00297 D5 -0.00169 0.00000 -0.00014 -0.00003 -0.00017 -0.00186 D6 3.13779 0.00000 -0.00019 0.00000 -0.00019 3.13760 D7 -3.14064 0.00000 -0.00014 -0.00001 -0.00015 -3.14080 D8 -0.00117 0.00000 -0.00019 0.00003 -0.00016 -0.00133 D9 -0.00348 0.00000 0.00014 0.00008 0.00021 -0.00327 D10 -3.11751 0.00001 0.00027 0.00012 0.00039 -3.11712 D11 3.13597 0.00000 0.00014 -0.00005 0.00010 3.13607 D12 0.02195 0.00000 0.00028 0.00000 0.00027 0.02222 D13 0.00194 0.00000 -0.00025 -0.00006 -0.00031 0.00163 D14 3.12284 0.00000 -0.00039 -0.00005 -0.00044 3.12240 D15 3.11390 -0.00001 -0.00039 -0.00011 -0.00050 3.11340 D16 -0.04839 -0.00001 -0.00053 -0.00010 -0.00063 -0.04901 D17 1.21660 0.00000 -0.00067 -0.00008 -0.00075 1.21584 D18 -2.93471 0.00000 -0.00063 -0.00009 -0.00072 -2.93543 D19 -0.91456 0.00000 -0.00056 -0.00007 -0.00062 -0.91519 D20 -1.89614 0.00000 -0.00053 -0.00004 -0.00057 -1.89671 D21 0.23574 0.00000 -0.00050 -0.00004 -0.00054 0.23520 D22 2.25588 0.00000 -0.00042 -0.00002 -0.00044 2.25544 D23 -0.00033 0.00000 0.00017 0.00000 0.00017 -0.00016 D24 -3.13890 0.00000 0.00018 0.00006 0.00023 -3.13867 D25 -3.12228 0.00000 0.00030 0.00000 0.00030 -3.12198 D26 0.02233 0.00000 0.00031 0.00005 0.00036 0.02270 D27 -1.69609 0.00000 0.00112 0.00030 0.00142 -1.69467 D28 0.40276 0.00000 0.00120 0.00024 0.00144 0.40420 D29 2.54548 0.00000 0.00099 0.00028 0.00127 2.54676 D30 1.42507 0.00000 0.00099 0.00030 0.00129 1.42636 D31 -2.75926 0.00000 0.00106 0.00025 0.00131 -2.75795 D32 -0.61654 -0.00001 0.00086 0.00028 0.00114 -0.61540 D33 0.00019 0.00000 0.00003 0.00004 0.00007 0.00026 D34 -3.13928 0.00000 0.00007 0.00001 0.00008 -3.13920 D35 3.13877 0.00000 0.00002 -0.00001 0.00001 3.13878 D36 -0.00071 0.00000 0.00007 -0.00004 0.00002 -0.00068 D37 -0.84849 0.00000 0.00069 -0.00001 0.00068 -0.84781 D38 1.30839 0.00000 0.00075 -0.00005 0.00070 1.30908 D39 -2.96372 0.00000 0.00065 -0.00003 0.00062 -2.96310 D40 1.18555 0.00000 -0.00095 -0.00024 -0.00119 1.18436 D41 -0.79489 0.00000 -0.00089 -0.00023 -0.00112 -0.79602 D42 -2.97712 0.00000 -0.00098 -0.00028 -0.00126 -2.97838 D43 1.32562 0.00000 -0.00092 -0.00026 -0.00119 1.32443 D44 -0.97933 0.00000 -0.00097 -0.00024 -0.00121 -0.98054 D45 -2.95977 0.00000 -0.00091 -0.00023 -0.00114 -2.96092 D46 1.06427 0.00000 -0.00004 0.00016 0.00012 1.06439 D47 -0.88486 0.00002 -0.00003 0.00029 0.00026 -0.88460 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003222 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-3.949792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887282 2.472193 -0.089425 2 6 0 0.206363 3.334473 -0.136249 3 6 0 1.512287 2.834652 -0.286860 4 6 0 1.715849 1.448381 -0.387321 5 6 0 0.603663 0.584886 -0.336926 6 6 0 -0.686272 1.090277 -0.189264 7 1 0 2.754047 4.292160 0.717466 8 1 0 -1.893289 2.870644 0.026744 9 1 0 0.046495 4.409295 -0.052906 10 6 0 2.626757 3.846418 -0.293226 11 6 0 3.063199 0.838622 -0.572401 12 1 0 0.753866 -0.490965 -0.411397 13 1 0 -1.536888 0.411785 -0.149522 14 1 0 3.231673 0.626128 -1.648328 15 16 0 4.432048 1.900278 -0.004620 16 8 0 4.340488 1.998224 1.453185 17 8 0 3.892928 3.335724 -0.708780 18 1 0 2.445938 4.655624 -1.032830 19 1 0 3.132003 -0.136387 -0.050280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393478 0.000000 3 C 2.434809 1.406393 0.000000 4 C 2.813046 2.428771 1.404734 0.000000 5 C 2.417871 2.785381 2.426840 1.408943 0.000000 6 C 1.400023 2.415787 2.808208 2.436729 1.393253 7 H 4.150016 2.852488 2.162167 3.222653 4.413590 8 H 1.088259 2.156442 3.420175 3.901303 3.404661 9 H 2.150730 1.089837 2.163973 3.415492 3.875204 10 C 3.778690 2.478918 1.505242 2.566942 3.838282 11 C 4.302107 3.818509 2.543815 1.490440 2.483777 12 H 3.402549 3.874202 3.413274 2.164960 1.088835 13 H 2.161222 3.403118 3.897002 3.422190 2.155700 14 H 4.775346 4.332900 3.112469 2.136343 2.937332 15 S 5.350659 4.464376 3.078590 2.780001 4.061677 16 O 5.471185 4.626321 3.424337 3.252463 4.377885 17 O 4.896907 3.730757 2.469117 2.899150 4.304027 18 H 4.094844 2.750453 2.178099 3.352033 4.522076 19 H 4.791751 4.540224 3.392127 2.151878 2.644789 6 7 8 9 10 6 C 0.000000 7 H 4.786440 0.000000 8 H 2.161772 4.908721 0.000000 9 H 3.401679 2.817451 2.477207 0.000000 10 C 4.310833 1.111929 4.635227 2.651854 0.000000 11 C 3.777388 3.699494 5.390256 4.703199 3.052091 12 H 2.150271 5.305972 4.301141 4.964014 4.725947 13 H 1.088797 5.849881 2.490799 4.300759 5.399379 14 H 4.206495 4.389180 5.840288 5.196449 3.545772 15 S 5.185305 3.009683 6.399413 5.052778 2.670174 16 O 5.365661 2.884478 6.454132 5.149752 3.066373 17 O 5.126499 2.060581 5.851290 4.046945 1.427124 18 H 4.820171 1.813994 4.810171 2.603508 1.111091 19 H 4.012885 4.510467 5.856768 5.493959 4.022068 11 12 13 14 15 11 C 0.000000 12 H 2.669596 0.000000 13 H 4.639162 2.476104 0.000000 14 H 1.109575 2.986206 5.003153 0.000000 15 S 1.822974 4.405965 6.153439 2.401278 0.000000 16 O 2.660665 4.747270 6.295157 3.568123 1.463958 17 O 2.634875 4.958396 6.192341 2.943114 1.687304 18 H 3.893907 5.453133 5.886707 4.151272 3.548771 19 H 1.108146 2.431392 4.702009 1.773449 2.416652 16 17 18 19 16 O 0.000000 17 O 2.581338 0.000000 18 H 4.102604 1.985176 0.000000 19 H 2.877048 3.614994 4.939581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059687 0.528566 0.271980 2 6 0 -1.918116 1.319759 0.159686 3 6 0 -0.662865 0.741096 -0.100001 4 6 0 -0.559204 -0.652398 -0.243906 5 6 0 -1.719037 -1.443702 -0.126666 6 6 0 -2.958230 -0.860435 0.128977 7 1 0 0.743729 2.089985 0.836461 8 1 0 -4.025762 0.987717 0.472447 9 1 0 -2.000110 2.400173 0.276851 10 6 0 0.512299 1.679058 -0.170498 11 6 0 0.727448 -1.342523 -0.543348 12 1 0 -1.646064 -2.524747 -0.234273 13 1 0 -3.846390 -1.483702 0.219470 14 1 0 0.800827 -1.538099 -1.633083 15 16 0 2.201841 -0.385653 -0.059817 16 8 0 2.225924 -0.318956 1.402422 17 8 0 1.707517 1.098804 -0.691501 18 1 0 0.330566 2.516661 -0.877546 19 1 0 0.770571 -2.332839 -0.047967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490326 0.7368565 0.6155283 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1188092228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000055 0.000009 Ang= -0.01 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) = -0.780082659200E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006010 -0.000003632 0.000000106 2 6 0.000005759 0.000006393 0.000001701 3 6 0.000004505 -0.000005947 -0.000001387 4 6 -0.000004720 -0.000010505 0.000001596 5 6 0.000013680 0.000001548 0.000000731 6 6 -0.000005526 0.000001692 0.000000611 7 1 0.000000603 -0.000002062 -0.000000173 8 1 -0.000001698 0.000001289 0.000000284 9 1 0.000000069 0.000000058 -0.000000450 10 6 -0.000005783 0.000015856 -0.000000844 11 6 0.000007312 0.000008305 0.000003721 12 1 0.000000125 0.000000401 -0.000000525 13 1 -0.000000798 -0.000001695 -0.000000853 14 1 -0.000001276 0.000001115 -0.000000753 15 16 -0.000000657 0.000014147 -0.000030837 16 8 -0.000006613 -0.000004276 0.000024624 17 8 0.000003216 -0.000015423 -0.000002258 18 1 0.000003754 -0.000004952 0.000003433 19 1 -0.000005942 -0.000002312 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030837 RMS 0.000007432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024647 RMS 0.000003756 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -4.98D-08 DEPred=-3.95D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.98D-03 DXMaxT set to 6.91D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00411 0.01011 0.01468 0.01579 Eigenvalues --- 0.02045 0.02065 0.02118 0.02126 0.02128 Eigenvalues --- 0.02155 0.03881 0.05502 0.06528 0.06989 Eigenvalues --- 0.07494 0.10478 0.10881 0.11761 0.12357 Eigenvalues --- 0.14180 0.15358 0.16001 0.16014 0.16036 Eigenvalues --- 0.17977 0.21452 0.22001 0.22560 0.24260 Eigenvalues --- 0.24632 0.25487 0.27187 0.32030 0.32138 Eigenvalues --- 0.32426 0.32692 0.33601 0.34834 0.34909 Eigenvalues --- 0.34937 0.35011 0.35922 0.36280 0.40545 Eigenvalues --- 0.41928 0.43854 0.45119 0.46039 0.57988 Eigenvalues --- 0.76022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.50300156D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14354 -0.09439 -0.09919 0.05901 -0.00897 Iteration 1 RMS(Cart)= 0.00017315 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00001 0.00001 0.00002 0.00003 2.63333 R2 2.64566 0.00000 -0.00002 0.00001 -0.00001 2.64565 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65770 0.00000 0.00000 -0.00001 -0.00001 2.65769 R5 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65456 0.00000 0.00002 0.00000 0.00002 2.65458 R7 2.84449 0.00000 0.00001 0.00000 0.00001 2.84450 R8 2.66252 -0.00001 -0.00001 -0.00003 -0.00003 2.66248 R9 2.81652 -0.00001 0.00000 -0.00001 -0.00001 2.81651 R10 2.63287 0.00001 0.00001 0.00002 0.00003 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00000 2.05753 R13 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R14 2.69687 0.00000 0.00001 0.00000 0.00001 2.69688 R15 2.09966 -0.00001 0.00002 -0.00004 -0.00002 2.09964 R16 2.09679 0.00000 -0.00002 0.00001 -0.00001 2.09678 R17 3.44492 -0.00001 0.00001 -0.00002 -0.00001 3.44491 R18 2.09409 0.00000 0.00001 0.00000 0.00001 2.09410 R19 2.76648 0.00002 0.00005 0.00001 0.00005 2.76653 R20 3.18854 -0.00001 -0.00001 -0.00003 -0.00005 3.18850 A1 2.08945 0.00000 0.00000 -0.00001 0.00000 2.08945 A2 2.09732 0.00000 -0.00001 0.00000 -0.00001 2.09731 A3 2.09640 0.00000 0.00001 0.00001 0.00002 2.09642 A4 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A5 2.08584 0.00000 -0.00001 0.00000 -0.00001 2.08583 A6 2.08851 0.00000 0.00001 0.00000 0.00001 2.08852 A7 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A8 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A9 2.16004 0.00000 0.00001 0.00001 0.00001 2.16005 A10 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A11 2.14554 0.00000 -0.00001 -0.00002 -0.00003 2.14550 A12 2.05703 0.00000 0.00001 0.00001 0.00002 2.05705 A13 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A14 2.08773 0.00000 0.00001 0.00000 0.00001 2.08774 A15 2.08677 0.00000 -0.00001 0.00000 -0.00001 2.08676 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09270 A17 2.09477 0.00000 0.00001 0.00001 0.00002 2.09479 A18 2.09570 0.00000 -0.00001 -0.00001 -0.00002 2.09569 A19 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A20 2.00159 0.00000 0.00001 -0.00001 -0.00001 2.00158 A21 1.95181 0.00000 0.00000 0.00001 0.00002 1.95183 A22 1.88237 0.00000 -0.00002 0.00000 -0.00002 1.88235 A23 1.90893 0.00000 0.00000 0.00002 0.00002 1.90894 A24 1.78358 0.00000 0.00001 -0.00002 -0.00001 1.78356 A25 1.91349 0.00000 0.00001 -0.00001 0.00000 1.91349 A26 1.98435 0.00000 -0.00005 -0.00002 -0.00007 1.98428 A27 1.93647 -0.00001 0.00002 -0.00004 -0.00002 1.93645 A28 1.87500 0.00000 0.00004 0.00000 0.00004 1.87504 A29 1.85350 0.00000 0.00001 0.00001 0.00002 1.85351 A30 1.89551 0.00000 -0.00002 0.00006 0.00004 1.89555 A31 1.87774 -0.00001 -0.00003 -0.00003 -0.00006 1.87769 A32 1.69667 0.00000 -0.00002 -0.00002 -0.00005 1.69662 A33 1.91630 0.00000 0.00000 0.00005 0.00005 1.91635 A34 2.05601 0.00000 -0.00001 0.00001 0.00000 2.05601 D1 0.00339 0.00000 0.00001 0.00001 0.00002 0.00340 D2 -3.13596 0.00000 0.00000 -0.00001 0.00000 -3.13596 D3 -3.14087 0.00000 0.00001 0.00001 0.00002 -3.14085 D4 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D5 -0.00186 0.00000 0.00000 0.00001 0.00000 -0.00186 D6 3.13760 0.00000 0.00000 0.00001 0.00001 3.13761 D7 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D8 -0.00133 0.00000 0.00000 0.00001 0.00000 -0.00133 D9 -0.00327 0.00000 -0.00001 -0.00001 -0.00002 -0.00329 D10 -3.11712 0.00000 -0.00002 0.00001 -0.00001 -3.11713 D11 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D12 0.02222 0.00000 -0.00001 0.00002 0.00001 0.02223 D13 0.00163 0.00000 0.00001 -0.00001 0.00000 0.00163 D14 3.12240 0.00000 0.00000 -0.00001 -0.00001 3.12239 D15 3.11340 0.00000 0.00002 -0.00002 -0.00001 3.11340 D16 -0.04901 0.00000 0.00001 -0.00003 -0.00002 -0.04903 D17 1.21584 0.00000 -0.00011 -0.00008 -0.00019 1.21565 D18 -2.93543 0.00000 -0.00013 -0.00009 -0.00022 -2.93565 D19 -0.91519 0.00000 -0.00011 -0.00012 -0.00023 -0.91542 D20 -1.89671 0.00000 -0.00012 -0.00006 -0.00018 -1.89689 D21 0.23520 0.00000 -0.00014 -0.00007 -0.00021 0.23499 D22 2.25544 0.00000 -0.00012 -0.00010 -0.00022 2.25522 D23 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D24 -3.13867 0.00000 0.00000 0.00000 -0.00001 -3.13868 D25 -3.12198 0.00000 0.00001 0.00002 0.00003 -3.12194 D26 0.02270 0.00000 0.00000 0.00000 0.00000 0.02270 D27 -1.69467 0.00000 0.00013 0.00013 0.00027 -1.69440 D28 0.40420 0.00000 0.00016 0.00012 0.00027 0.40448 D29 2.54676 0.00000 0.00011 0.00015 0.00026 2.54701 D30 1.42636 0.00000 0.00012 0.00013 0.00025 1.42661 D31 -2.75795 0.00000 0.00015 0.00011 0.00026 -2.75769 D32 -0.61540 0.00000 0.00010 0.00015 0.00025 -0.61515 D33 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D34 -3.13920 0.00000 -0.00001 -0.00002 -0.00003 -3.13923 D35 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D36 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00069 D37 -0.84781 0.00000 0.00008 0.00005 0.00013 -0.84768 D38 1.30908 0.00000 0.00007 0.00004 0.00012 1.30920 D39 -2.96310 0.00000 0.00007 0.00005 0.00012 -2.96297 D40 1.18436 0.00000 -0.00021 -0.00007 -0.00028 1.18408 D41 -0.79602 0.00000 -0.00019 -0.00011 -0.00030 -0.79631 D42 -2.97838 0.00000 -0.00020 -0.00010 -0.00030 -2.97867 D43 1.32443 0.00000 -0.00018 -0.00013 -0.00031 1.32412 D44 -0.98054 0.00000 -0.00018 -0.00006 -0.00023 -0.98077 D45 -2.96092 0.00000 -0.00016 -0.00009 -0.00025 -2.96116 D46 1.06439 0.00000 0.00008 0.00004 0.00012 1.06450 D47 -0.88460 0.00001 0.00012 0.00007 0.00019 -0.88441 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.511023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1111 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,15) 1.823 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1081 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7169 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1679 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1151 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.827 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.51 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6629 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5339 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6842 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9301 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8593 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8183 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6182 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5632 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0216 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.075 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5097 -DE/DX = 0.0 ! ! A20 A(3,10,17) 114.6824 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.8303 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.8518 -DE/DX = 0.0 ! ! A23 A(7,10,18) 109.3736 -DE/DX = 0.0 ! ! A24 A(17,10,18) 102.1914 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6347 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.6948 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.9517 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.4295 -DE/DX = 0.0 ! ! A29 A(14,11,19) 106.1975 -DE/DX = 0.0 ! ! A30 A(15,11,19) 108.6046 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.5868 -DE/DX = 0.0 ! ! A32 A(11,15,17) 97.2123 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.796 -DE/DX = 0.0 ! ! A34 A(10,17,15) 117.8006 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.194 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6771 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9586 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1702 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1068 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7712 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9543 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0762 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1875 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.5978 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6835 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2732 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0934 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.9002 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3849 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8083 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6627 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -168.1877 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -52.4364 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.6735 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 13.476 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 129.2274 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0089 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8324 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8761 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3004 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.0975 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 23.159 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 145.9184 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.7244 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -158.0191 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -35.2598 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0151 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8629 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8387 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0392 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -48.5758 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 75.005 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -169.7729 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 67.8586 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -45.6085 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -170.6484 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 75.8845 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) -56.1809 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -169.648 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 60.9848 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) -50.6838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887282 2.472193 -0.089425 2 6 0 0.206363 3.334473 -0.136249 3 6 0 1.512287 2.834652 -0.286860 4 6 0 1.715849 1.448381 -0.387321 5 6 0 0.603663 0.584886 -0.336926 6 6 0 -0.686272 1.090277 -0.189264 7 1 0 2.754047 4.292160 0.717466 8 1 0 -1.893289 2.870644 0.026744 9 1 0 0.046495 4.409295 -0.052906 10 6 0 2.626757 3.846418 -0.293226 11 6 0 3.063199 0.838622 -0.572401 12 1 0 0.753866 -0.490965 -0.411397 13 1 0 -1.536888 0.411785 -0.149522 14 1 0 3.231673 0.626128 -1.648328 15 16 0 4.432048 1.900278 -0.004620 16 8 0 4.340488 1.998224 1.453185 17 8 0 3.892928 3.335724 -0.708780 18 1 0 2.445938 4.655624 -1.032830 19 1 0 3.132003 -0.136387 -0.050280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393478 0.000000 3 C 2.434809 1.406393 0.000000 4 C 2.813046 2.428771 1.404734 0.000000 5 C 2.417871 2.785381 2.426840 1.408943 0.000000 6 C 1.400023 2.415787 2.808208 2.436729 1.393253 7 H 4.150016 2.852488 2.162167 3.222653 4.413590 8 H 1.088259 2.156442 3.420175 3.901303 3.404661 9 H 2.150730 1.089837 2.163973 3.415492 3.875204 10 C 3.778690 2.478918 1.505242 2.566942 3.838282 11 C 4.302107 3.818509 2.543815 1.490440 2.483777 12 H 3.402549 3.874202 3.413274 2.164960 1.088835 13 H 2.161222 3.403118 3.897002 3.422190 2.155700 14 H 4.775346 4.332900 3.112469 2.136343 2.937332 15 S 5.350659 4.464376 3.078590 2.780001 4.061677 16 O 5.471185 4.626321 3.424337 3.252463 4.377885 17 O 4.896907 3.730757 2.469117 2.899150 4.304027 18 H 4.094844 2.750453 2.178099 3.352033 4.522076 19 H 4.791751 4.540224 3.392127 2.151878 2.644789 6 7 8 9 10 6 C 0.000000 7 H 4.786440 0.000000 8 H 2.161772 4.908721 0.000000 9 H 3.401679 2.817451 2.477207 0.000000 10 C 4.310833 1.111929 4.635227 2.651854 0.000000 11 C 3.777388 3.699494 5.390256 4.703199 3.052091 12 H 2.150271 5.305972 4.301141 4.964014 4.725947 13 H 1.088797 5.849881 2.490799 4.300759 5.399379 14 H 4.206495 4.389180 5.840288 5.196449 3.545772 15 S 5.185305 3.009683 6.399413 5.052778 2.670174 16 O 5.365661 2.884478 6.454132 5.149752 3.066373 17 O 5.126499 2.060581 5.851290 4.046945 1.427124 18 H 4.820171 1.813994 4.810171 2.603508 1.111091 19 H 4.012885 4.510467 5.856768 5.493959 4.022068 11 12 13 14 15 11 C 0.000000 12 H 2.669596 0.000000 13 H 4.639162 2.476104 0.000000 14 H 1.109575 2.986206 5.003153 0.000000 15 S 1.822974 4.405965 6.153439 2.401278 0.000000 16 O 2.660665 4.747270 6.295157 3.568123 1.463958 17 O 2.634875 4.958396 6.192341 2.943114 1.687304 18 H 3.893907 5.453133 5.886707 4.151272 3.548771 19 H 1.108146 2.431392 4.702009 1.773449 2.416652 16 17 18 19 16 O 0.000000 17 O 2.581338 0.000000 18 H 4.102604 1.985176 0.000000 19 H 2.877048 3.614994 4.939581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059687 0.528566 0.271980 2 6 0 -1.918116 1.319759 0.159686 3 6 0 -0.662865 0.741096 -0.100001 4 6 0 -0.559204 -0.652398 -0.243906 5 6 0 -1.719037 -1.443702 -0.126666 6 6 0 -2.958230 -0.860435 0.128977 7 1 0 0.743729 2.089985 0.836461 8 1 0 -4.025762 0.987717 0.472447 9 1 0 -2.000110 2.400173 0.276851 10 6 0 0.512299 1.679058 -0.170498 11 6 0 0.727448 -1.342523 -0.543348 12 1 0 -1.646064 -2.524747 -0.234273 13 1 0 -3.846390 -1.483702 0.219470 14 1 0 0.800827 -1.538099 -1.633083 15 16 0 2.201841 -0.385653 -0.059817 16 8 0 2.225924 -0.318956 1.402422 17 8 0 1.707517 1.098804 -0.691501 18 1 0 0.330566 2.516661 -0.877546 19 1 0 0.770571 -2.332839 -0.047967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490326 0.7368565 0.6155283 ********************************************************************** 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 -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98080 1 1 C 1S 0.02331 0.33001 -0.15144 -0.27944 0.21813 2 1PX 0.01519 0.11705 -0.02941 -0.05482 -0.04726 3 1PY -0.00477 -0.05079 0.03495 -0.03731 -0.14178 4 1PZ -0.00272 -0.02391 0.00789 0.00546 -0.00560 5 2 C 1S 0.04276 0.35051 -0.06854 -0.31488 -0.17520 6 1PX 0.02221 0.02265 0.05804 0.03075 -0.18249 7 1PY -0.01751 -0.12442 0.04709 0.02036 -0.03978 8 1PZ -0.00425 -0.01577 -0.00582 -0.00341 0.02523 9 3 C 1S 0.13471 0.37702 0.08383 -0.08705 -0.40043 10 1PX 0.04685 -0.08870 0.12521 0.08310 -0.03696 11 1PY -0.02767 -0.06023 0.06365 -0.18458 -0.07269 12 1PZ -0.00420 0.00773 -0.01762 -0.03346 -0.00508 13 4 C 1S 0.15944 0.36007 -0.04328 0.37762 -0.14111 14 1PX 0.05297 -0.10715 0.06755 0.08012 -0.09554 15 1PY 0.01736 0.05706 0.05007 -0.14387 -0.13099 16 1PZ 0.00121 0.01812 -0.01157 -0.03329 0.00314 17 5 C 1S 0.05634 0.33988 -0.14659 0.22392 0.23068 18 1PX 0.02782 -0.00077 0.02547 0.14496 -0.14620 19 1PY 0.02134 0.12817 -0.03652 -0.00814 0.01163 20 1PZ -0.00120 0.01065 -0.00838 -0.02596 0.02451 21 6 C 1S 0.02548 0.32913 -0.16880 -0.08302 0.39493 22 1PX 0.01644 0.10607 -0.03765 0.05667 0.02487 23 1PY 0.00577 0.07174 -0.02727 -0.10689 0.01215 24 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 25 7 H 1S 0.06369 0.05324 0.13146 -0.08095 -0.11104 26 8 H 1S 0.00438 0.09409 -0.04935 -0.11148 0.08983 27 9 H 1S 0.01292 0.10546 -0.00934 -0.13636 -0.09346 28 10 C 1S 0.15974 0.14900 0.36708 -0.17337 -0.25616 29 1PX 0.05354 -0.05718 0.13875 0.00994 0.20524 30 1PY -0.07902 -0.04150 -0.08326 -0.02404 -0.00147 31 1PZ -0.00716 -0.00314 -0.06326 -0.00162 -0.04565 32 11 C 1S 0.22070 0.08682 -0.01495 0.45341 -0.10454 33 1PX 0.04336 -0.08732 -0.00319 -0.09113 0.03329 34 1PY 0.07358 0.02220 0.02650 0.01805 -0.02466 35 1PZ 0.04481 -0.00090 -0.02276 0.00234 -0.01044 36 12 H 1S 0.01985 0.09966 -0.04914 0.11596 0.09273 37 13 H 1S 0.00508 0.09403 -0.05573 -0.03071 0.16652 38 14 H 1S 0.07416 0.03836 0.00243 0.19830 -0.03804 39 15 S 1S 0.57492 -0.13880 -0.09907 0.05089 0.06383 40 1PX -0.13572 -0.02090 -0.06361 -0.10851 0.00644 41 1PY 0.07368 -0.00674 0.12811 -0.07538 0.11862 42 1PZ 0.20575 -0.10461 -0.20829 -0.14418 -0.06385 43 1D 0 0.05186 -0.02763 -0.05177 -0.03489 -0.00943 44 1D+1 0.01475 -0.00184 0.00185 0.00670 0.00253 45 1D-1 -0.00298 0.00012 -0.01004 -0.00017 -0.01584 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01816 47 1D-2 -0.00049 -0.00047 -0.01510 0.01484 -0.01173 48 16 O 1S 0.47699 -0.21004 -0.35810 -0.24796 -0.06460 49 1PX -0.03163 -0.00179 -0.00809 -0.01970 0.00555 50 1PY -0.00260 0.00493 0.03219 -0.01376 0.02038 51 1PZ -0.27577 0.09662 0.13303 0.05795 0.00459 52 17 O 1S 0.31765 0.03118 0.63199 -0.07080 0.41984 53 1PX -0.04860 -0.05274 -0.17327 0.04223 0.06532 54 1PY -0.10245 0.02503 0.02508 -0.06975 -0.07061 55 1PZ 0.11085 -0.00207 0.09460 -0.03233 0.02645 56 18 H 1S 0.04351 0.05952 0.13819 -0.08630 -0.11713 57 19 H 1S 0.08059 0.03206 -0.02509 0.19625 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 1 1 C 1S -0.30398 0.20401 -0.19988 -0.18961 -0.19938 2 1PX -0.04542 -0.12795 -0.01362 0.14637 0.07446 3 1PY -0.14226 -0.12138 -0.18579 0.18245 -0.14808 4 1PZ -0.00549 0.00977 -0.01320 -0.00670 -0.03107 5 2 C 1S -0.30933 -0.14311 -0.11101 0.32576 0.10961 6 1PX 0.13418 -0.09445 0.22510 0.03829 0.24277 7 1PY 0.01748 0.04457 -0.01650 0.17713 0.00785 8 1PZ -0.01978 0.02018 -0.03303 0.01073 -0.05327 9 3 C 1S 0.03936 -0.16137 0.23352 -0.15096 0.17305 10 1PX 0.12422 0.18607 0.04463 -0.16051 -0.14676 11 1PY -0.01200 0.16725 0.06160 0.30385 0.07638 12 1PZ -0.02024 -0.01268 0.01568 0.05684 -0.00957 13 4 C 1S 0.09519 -0.20259 -0.15164 -0.24698 -0.13559 14 1PX -0.15673 0.17949 -0.01729 -0.10858 0.12449 15 1PY -0.02401 -0.10236 0.20920 -0.26025 0.11078 16 1PZ 0.02597 -0.03980 0.03571 -0.00274 -0.04646 17 5 C 1S 0.35178 -0.09064 -0.01124 0.33027 -0.15384 18 1PX -0.04402 -0.14608 -0.23187 -0.05522 -0.21926 19 1PY 0.00383 -0.06534 0.01936 -0.17903 -0.00433 20 1PZ 0.00778 0.01798 0.04309 -0.00649 0.02355 21 6 C 1S 0.15427 0.27745 0.24152 -0.07829 0.20995 22 1PX 0.10785 -0.12865 -0.00820 0.17044 -0.08504 23 1PY -0.17453 0.04809 -0.11564 -0.22938 -0.11942 24 1PZ -0.03352 0.02522 -0.00829 -0.04830 -0.00194 25 7 H 1S 0.11733 0.17856 0.01146 0.06186 -0.18265 26 8 H 1S -0.14868 0.12894 -0.12957 -0.11682 -0.17517 27 9 H 1S -0.13636 -0.03095 -0.07230 0.25042 0.03924 28 10 C 1S 0.26721 0.36156 0.00283 0.05392 -0.19464 29 1PX 0.02464 -0.00766 -0.20668 -0.02034 -0.03695 30 1PY 0.02920 0.09682 -0.06653 0.12561 -0.10096 31 1PZ -0.01278 0.00911 0.09356 0.02363 -0.12239 32 11 C 1S -0.26763 0.31437 -0.13768 0.06767 0.23353 33 1PX -0.10363 0.08411 0.19903 0.10283 0.03271 34 1PY -0.01932 -0.06456 0.11163 -0.13225 -0.14140 35 1PZ 0.02040 -0.02008 0.01176 -0.01814 -0.11074 36 12 H 1S 0.15435 -0.00735 -0.02925 0.25346 -0.07628 37 13 H 1S 0.07443 0.17058 0.15001 -0.04169 0.18230 38 14 H 1S -0.13194 0.16038 -0.07207 0.05886 0.19160 39 15 S 1S -0.23114 0.01715 0.36663 0.12661 -0.26997 40 1PX 0.10945 -0.07922 -0.05876 0.00420 -0.01585 41 1PY 0.01001 -0.18428 0.05599 -0.02314 -0.07836 42 1PZ 0.17811 -0.00182 -0.13371 -0.03991 -0.01465 43 1D 0 0.03625 -0.00858 -0.02633 -0.00560 0.00674 44 1D+1 -0.01155 0.00261 0.00679 0.00199 0.00784 45 1D-1 0.01084 0.02523 -0.01419 -0.00082 -0.00018 46 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00271 47 1D-2 -0.01016 0.02358 -0.00516 0.00659 0.01475 48 16 O 1S 0.29069 -0.06045 -0.34086 -0.09747 0.30244 49 1PX 0.02054 -0.02327 -0.01838 0.00436 0.00863 50 1PY 0.00571 -0.03954 0.01441 -0.01008 -0.03457 51 1PZ -0.00463 0.00241 -0.09484 -0.03718 0.17966 52 17 O 1S -0.05570 -0.26162 -0.17261 0.02039 0.22707 53 1PX -0.13413 -0.17681 0.12977 0.05776 0.00491 54 1PY 0.18878 0.14537 -0.27959 -0.01303 0.07410 55 1PZ 0.02186 0.01941 0.03751 0.00461 -0.16487 56 18 H 1S 0.12793 0.19477 -0.03871 0.07556 -0.08692 57 19 H 1S -0.10373 0.16861 -0.11287 0.09995 0.15514 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.05376 0.01533 -0.08204 0.14442 0.08689 2 1PX 0.27349 0.05003 0.25888 0.05871 -0.13654 3 1PY -0.09290 -0.24804 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24 1PZ 0.98389 25 7 H 1S 0.85290 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82943 30 1PY 0.99125 31 1PZ 1.10131 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16921 35 1PZ 1.19146 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80517 39 15 S 1S 1.83091 40 1PX 1.04348 41 1PY 0.76786 42 1PZ 0.78742 43 1D 0 0.08238 44 1D+1 0.10894 45 1D-1 0.10131 46 1D+2 0.02249 47 1D-2 0.03929 48 16 O 1S 1.88523 49 1PX 1.77367 50 1PY 1.70567 51 1PZ 1.32702 52 17 O 1S 1.86812 53 1PX 1.47876 54 1PY 1.52045 55 1PZ 1.70490 56 18 H 1S 0.84478 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092852 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896940 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119039 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852898 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019438 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805165 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784078 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691587 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572237 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844776 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807113 Mulliken charges: 1 1 C -0.158020 2 C -0.142136 3 C -0.092852 4 C 0.103060 5 C -0.201232 6 C -0.119039 7 H 0.147102 8 H 0.149182 9 H 0.147641 10 C -0.019438 11 C -0.606981 12 H 0.152071 13 H 0.145599 14 H 0.194835 15 S 1.215922 16 O -0.691587 17 O -0.572237 18 H 0.155224 19 H 0.192887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008838 2 C 0.005505 3 C -0.092852 4 C 0.103060 5 C -0.049161 6 C 0.026560 10 C 0.282887 11 C -0.219260 15 S 1.215922 16 O -0.691587 17 O -0.572237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4450 Y= -0.9240 Z= -2.6662 Tot= 3.1702 N-N= 3.431188092228D+02 E-N=-6.145681199407D+02 KE=-3.440779590729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164604 -0.938697 2 O -1.103587 -1.089011 3 O -1.065840 -0.917347 4 O -1.003187 -0.996266 5 O -0.980802 -0.942772 6 O -0.920410 -0.884443 7 O -0.861086 -0.837746 8 O -0.810166 -0.726932 9 O -0.785185 -0.775388 10 O -0.706027 -0.673631 11 O -0.649447 -0.581839 12 O -0.616405 -0.549621 13 O -0.590200 -0.545393 14 O -0.587717 -0.554728 15 O -0.572370 -0.572004 16 O -0.545477 -0.494941 17 O -0.535338 -0.463274 18 O -0.526536 -0.505366 19 O -0.515157 -0.451726 20 O -0.487804 -0.437012 21 O -0.474616 -0.430455 22 O -0.468030 -0.415094 23 O -0.450900 -0.407593 24 O -0.445705 -0.378348 25 O -0.409662 -0.292062 26 O -0.396675 -0.290050 27 O -0.359024 -0.392930 28 O -0.348018 -0.387030 29 O -0.328886 -0.272200 30 V 0.004047 -0.286038 31 V 0.005492 -0.279955 32 V 0.010272 -0.112221 33 V 0.026756 -0.144409 34 V 0.049463 -0.127046 35 V 0.090073 -0.244023 36 V 0.111621 -0.130459 37 V 0.123302 -0.211520 38 V 0.137214 -0.203373 39 V 0.161659 -0.226149 40 V 0.170547 -0.208475 41 V 0.174431 -0.172425 42 V 0.178253 -0.223056 43 V 0.180079 -0.226368 44 V 0.185540 -0.201715 45 V 0.192960 -0.249418 46 V 0.200421 -0.249345 47 V 0.202217 -0.237143 48 V 0.206771 -0.196604 49 V 0.209257 -0.238029 50 V 0.210869 -0.180465 51 V 0.216956 -0.144522 52 V 0.220318 -0.229989 53 V 0.222538 -0.228567 54 V 0.226298 -0.190816 55 V 0.228763 -0.122968 56 V 0.234001 -0.106272 57 V 0.266779 -0.032224 Total kinetic energy from orbitals=-3.440779590729D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|DT2315|14-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.8872824228,2.4721926736,-0.08 9424676|C,0.2063632724,3.3344731573,-0.1362489696|C,1.5122873697,2.834 6522458,-0.2868603593|C,1.7158491991,1.4483805478,-0.3873209765|C,0.60 36627994,0.5848859836,-0.3369256341|C,-0.686271768,1.0902767483,-0.189 2636396|H,2.7540474725,4.2921595934,0.7174662735|H,-1.8932890109,2.870 6444578,0.0267443246|H,0.0464954215,4.4092947606,-0.0529057188|C,2.626 756577,3.8464183319,-0.2932256253|C,3.0631991568,0.838622278,-0.572401 3835|H,0.7538663173,-0.4909647181,-0.4113967255|H,-1.5368884257,0.4117 848463,-0.1495221757|H,3.231673307,0.6261279291,-1.648328365|S,4.43204 79585,1.9002782887,-0.0046202421|O,4.3404876663,1.9982238087,1.4531846 694|O,3.8929277039,3.3357236988,-0.7087798885|H,2.4459383748,4.6556241 97,-1.0328298142|H,3.1320034112,-0.1363868986,-0.0502802438||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=9.630e-009|RMSF=7.432e-00 6|Dipole=-0.4625252,-0.4215371,-1.0788923|PG=C01 [X(C8H8O2S1)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:27:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8872824228,2.4721926736,-0.089424676 C,0,0.2063632724,3.3344731573,-0.1362489696 C,0,1.5122873697,2.8346522458,-0.2868603593 C,0,1.7158491991,1.4483805478,-0.3873209765 C,0,0.6036627994,0.5848859836,-0.3369256341 C,0,-0.686271768,1.0902767483,-0.1892636396 H,0,2.7540474725,4.2921595934,0.7174662735 H,0,-1.8932890109,2.8706444578,0.0267443246 H,0,0.0464954215,4.4092947606,-0.0529057188 C,0,2.626756577,3.8464183319,-0.2932256253 C,0,3.0631991568,0.838622278,-0.5724013835 H,0,0.7538663173,-0.4909647181,-0.4113967255 H,0,-1.5368884257,0.4117848463,-0.1495221757 H,0,3.231673307,0.6261279291,-1.648328365 S,0,4.4320479585,1.9002782887,-0.0046202421 O,0,4.3404876663,1.9982238087,1.4531846694 O,0,3.8929277039,3.3357236988,-0.7087798885 H,0,2.4459383748,4.655624197,-1.0328298142 H,0,3.1320034112,-0.1363868986,-0.0502802438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1111 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.823 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1081 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7169 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1679 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1151 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.827 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.51 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6629 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5339 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6842 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7613 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2003 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9301 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8593 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8183 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6182 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5632 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9033 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0216 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.075 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.5097 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 114.6824 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 111.8303 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.8518 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 109.3736 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 102.1914 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.6347 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.6948 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 110.9517 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.4295 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 106.1975 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 108.6046 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 107.5868 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 97.2123 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.796 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 117.8006 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.194 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6771 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9586 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1702 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1068 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7712 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9543 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0762 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1875 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.5978 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6835 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2732 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0934 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.9002 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.3849 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8083 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 69.6627 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -168.1877 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -52.4364 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -108.6735 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 13.476 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 129.2274 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0089 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8324 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.8761 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.3004 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -97.0975 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 23.159 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 145.9184 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 81.7244 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -158.0191 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -35.2598 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0151 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8629 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8387 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0392 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -48.5758 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) 75.005 calculate D2E/DX2 analytically ! ! D39 D(18,10,17,15) -169.7729 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) 67.8586 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -45.6085 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -170.6484 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 75.8845 calculate D2E/DX2 analytically ! ! D44 D(19,11,15,16) -56.1809 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) -169.648 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 60.9848 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) -50.6838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887282 2.472193 -0.089425 2 6 0 0.206363 3.334473 -0.136249 3 6 0 1.512287 2.834652 -0.286860 4 6 0 1.715849 1.448381 -0.387321 5 6 0 0.603663 0.584886 -0.336926 6 6 0 -0.686272 1.090277 -0.189264 7 1 0 2.754047 4.292160 0.717466 8 1 0 -1.893289 2.870644 0.026744 9 1 0 0.046495 4.409295 -0.052906 10 6 0 2.626757 3.846418 -0.293226 11 6 0 3.063199 0.838622 -0.572401 12 1 0 0.753866 -0.490965 -0.411397 13 1 0 -1.536888 0.411785 -0.149522 14 1 0 3.231673 0.626128 -1.648328 15 16 0 4.432048 1.900278 -0.004620 16 8 0 4.340488 1.998224 1.453185 17 8 0 3.892928 3.335724 -0.708780 18 1 0 2.445938 4.655624 -1.032830 19 1 0 3.132003 -0.136387 -0.050280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393478 0.000000 3 C 2.434809 1.406393 0.000000 4 C 2.813046 2.428771 1.404734 0.000000 5 C 2.417871 2.785381 2.426840 1.408943 0.000000 6 C 1.400023 2.415787 2.808208 2.436729 1.393253 7 H 4.150016 2.852488 2.162167 3.222653 4.413590 8 H 1.088259 2.156442 3.420175 3.901303 3.404661 9 H 2.150730 1.089837 2.163973 3.415492 3.875204 10 C 3.778690 2.478918 1.505242 2.566942 3.838282 11 C 4.302107 3.818509 2.543815 1.490440 2.483777 12 H 3.402549 3.874202 3.413274 2.164960 1.088835 13 H 2.161222 3.403118 3.897002 3.422190 2.155700 14 H 4.775346 4.332900 3.112469 2.136343 2.937332 15 S 5.350659 4.464376 3.078590 2.780001 4.061677 16 O 5.471185 4.626321 3.424337 3.252463 4.377885 17 O 4.896907 3.730757 2.469117 2.899150 4.304027 18 H 4.094844 2.750453 2.178099 3.352033 4.522076 19 H 4.791751 4.540224 3.392127 2.151878 2.644789 6 7 8 9 10 6 C 0.000000 7 H 4.786440 0.000000 8 H 2.161772 4.908721 0.000000 9 H 3.401679 2.817451 2.477207 0.000000 10 C 4.310833 1.111929 4.635227 2.651854 0.000000 11 C 3.777388 3.699494 5.390256 4.703199 3.052091 12 H 2.150271 5.305972 4.301141 4.964014 4.725947 13 H 1.088797 5.849881 2.490799 4.300759 5.399379 14 H 4.206495 4.389180 5.840288 5.196449 3.545772 15 S 5.185305 3.009683 6.399413 5.052778 2.670174 16 O 5.365661 2.884478 6.454132 5.149752 3.066373 17 O 5.126499 2.060581 5.851290 4.046945 1.427124 18 H 4.820171 1.813994 4.810171 2.603508 1.111091 19 H 4.012885 4.510467 5.856768 5.493959 4.022068 11 12 13 14 15 11 C 0.000000 12 H 2.669596 0.000000 13 H 4.639162 2.476104 0.000000 14 H 1.109575 2.986206 5.003153 0.000000 15 S 1.822974 4.405965 6.153439 2.401278 0.000000 16 O 2.660665 4.747270 6.295157 3.568123 1.463958 17 O 2.634875 4.958396 6.192341 2.943114 1.687304 18 H 3.893907 5.453133 5.886707 4.151272 3.548771 19 H 1.108146 2.431392 4.702009 1.773449 2.416652 16 17 18 19 16 O 0.000000 17 O 2.581338 0.000000 18 H 4.102604 1.985176 0.000000 19 H 2.877048 3.614994 4.939581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059687 0.528566 0.271980 2 6 0 -1.918116 1.319759 0.159686 3 6 0 -0.662865 0.741096 -0.100001 4 6 0 -0.559204 -0.652398 -0.243906 5 6 0 -1.719037 -1.443702 -0.126666 6 6 0 -2.958230 -0.860435 0.128977 7 1 0 0.743729 2.089985 0.836461 8 1 0 -4.025762 0.987717 0.472447 9 1 0 -2.000110 2.400173 0.276851 10 6 0 0.512299 1.679058 -0.170498 11 6 0 0.727448 -1.342523 -0.543348 12 1 0 -1.646064 -2.524747 -0.234273 13 1 0 -3.846390 -1.483702 0.219470 14 1 0 0.800827 -1.538099 -1.633083 15 16 0 2.201841 -0.385653 -0.059817 16 8 0 2.225924 -0.318956 1.402422 17 8 0 1.707517 1.098804 -0.691501 18 1 0 0.330566 2.516661 -0.877546 19 1 0 0.770571 -2.332839 -0.047967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490326 0.7368565 0.6155283 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.781969580332 0.998844190439 0.513967887490 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.624713290175 2.493982985964 0.301761944035 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.252633061870 1.400468299825 -0.188974145456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.056741743169 -1.232853063236 -0.460916032910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.248508787004 -2.728201950235 -0.239364064173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.590245033884 -1.625985781539 0.243731732794 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.405443251856 3.949499791233 1.580681755874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.607587102148 1.866514564474 0.892795810183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.779661041835 4.535669510603 0.523172990696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.968105340350 3.172959042854 -0.322193934464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.374677878730 -2.537001576015 -1.026779036405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.110610978708 -4.771080308238 -0.442711526543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.268624459032 -2.803789972390 0.414738795633 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 1.513344059653 -2.906585079850 -3.086079540828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.160875824094 -0.728778983164 -0.113037725341 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.206386537003 -0.602740277991 2.650193791800 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 O17 Shell 17 SP 6 bf 52 - 55 3.226739026326 2.076438934628 -1.306748162054 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.624679578480 4.755800312941 -1.658321360360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.456168663720 -4.408427229579 -0.090644462645 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1188092228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exoproducts_minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082659162E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98080 1 1 C 1S 0.02331 0.33001 -0.15144 -0.27944 0.21813 2 1PX 0.01519 0.11705 -0.02941 -0.05482 -0.04726 3 1PY -0.00477 -0.05079 0.03495 -0.03731 -0.14178 4 1PZ -0.00272 -0.02391 0.00789 0.00546 -0.00560 5 2 C 1S 0.04276 0.35051 -0.06854 -0.31488 -0.17520 6 1PX 0.02221 0.02265 0.05804 0.03075 -0.18249 7 1PY -0.01751 -0.12442 0.04709 0.02036 -0.03978 8 1PZ -0.00425 -0.01577 -0.00582 -0.00341 0.02523 9 3 C 1S 0.13471 0.37702 0.08383 -0.08705 -0.40043 10 1PX 0.04685 -0.08870 0.12521 0.08310 -0.03696 11 1PY -0.02767 -0.06023 0.06365 -0.18458 -0.07269 12 1PZ -0.00420 0.00773 -0.01762 -0.03346 -0.00508 13 4 C 1S 0.15944 0.36007 -0.04328 0.37762 -0.14111 14 1PX 0.05297 -0.10715 0.06755 0.08012 -0.09554 15 1PY 0.01736 0.05706 0.05007 -0.14387 -0.13099 16 1PZ 0.00121 0.01812 -0.01157 -0.03329 0.00314 17 5 C 1S 0.05634 0.33988 -0.14659 0.22392 0.23068 18 1PX 0.02782 -0.00077 0.02547 0.14496 -0.14620 19 1PY 0.02134 0.12817 -0.03652 -0.00814 0.01163 20 1PZ -0.00120 0.01065 -0.00838 -0.02596 0.02451 21 6 C 1S 0.02548 0.32913 -0.16880 -0.08302 0.39493 22 1PX 0.01644 0.10607 -0.03765 0.05667 0.02487 23 1PY 0.00577 0.07174 -0.02727 -0.10689 0.01215 24 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 25 7 H 1S 0.06369 0.05324 0.13146 -0.08095 -0.11104 26 8 H 1S 0.00438 0.09409 -0.04935 -0.11148 0.08983 27 9 H 1S 0.01292 0.10546 -0.00934 -0.13636 -0.09346 28 10 C 1S 0.15974 0.14900 0.36708 -0.17337 -0.25616 29 1PX 0.05354 -0.05718 0.13875 0.00994 0.20524 30 1PY -0.07902 -0.04150 -0.08326 -0.02404 -0.00147 31 1PZ -0.00716 -0.00314 -0.06326 -0.00162 -0.04565 32 11 C 1S 0.22070 0.08682 -0.01495 0.45341 -0.10454 33 1PX 0.04336 -0.08732 -0.00319 -0.09113 0.03329 34 1PY 0.07358 0.02220 0.02650 0.01805 -0.02466 35 1PZ 0.04481 -0.00090 -0.02276 0.00234 -0.01044 36 12 H 1S 0.01985 0.09966 -0.04914 0.11596 0.09273 37 13 H 1S 0.00508 0.09403 -0.05573 -0.03071 0.16652 38 14 H 1S 0.07416 0.03836 0.00243 0.19830 -0.03804 39 15 S 1S 0.57492 -0.13880 -0.09907 0.05089 0.06383 40 1PX -0.13572 -0.02090 -0.06361 -0.10851 0.00644 41 1PY 0.07368 -0.00674 0.12811 -0.07538 0.11862 42 1PZ 0.20575 -0.10461 -0.20829 -0.14418 -0.06385 43 1D 0 0.05186 -0.02763 -0.05177 -0.03489 -0.00943 44 1D+1 0.01475 -0.00184 0.00185 0.00670 0.00253 45 1D-1 -0.00298 0.00012 -0.01004 -0.00017 -0.01584 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01816 47 1D-2 -0.00049 -0.00047 -0.01510 0.01484 -0.01173 48 16 O 1S 0.47699 -0.21004 -0.35810 -0.24796 -0.06460 49 1PX -0.03163 -0.00179 -0.00809 -0.01970 0.00555 50 1PY -0.00260 0.00493 0.03219 -0.01376 0.02038 51 1PZ -0.27577 0.09662 0.13303 0.05795 0.00459 52 17 O 1S 0.31765 0.03118 0.63199 -0.07080 0.41984 53 1PX -0.04860 -0.05274 -0.17327 0.04223 0.06532 54 1PY -0.10245 0.02503 0.02508 -0.06975 -0.07061 55 1PZ 0.11085 -0.00207 0.09460 -0.03233 0.02645 56 18 H 1S 0.04351 0.05952 0.13819 -0.08630 -0.11713 57 19 H 1S 0.08059 0.03206 -0.02509 0.19625 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 1 1 C 1S -0.30398 0.20401 -0.19988 -0.18961 -0.19938 2 1PX -0.04542 -0.12795 -0.01362 0.14637 0.07446 3 1PY -0.14226 -0.12138 -0.18579 0.18245 -0.14808 4 1PZ -0.00549 0.00977 -0.01320 -0.00670 -0.03107 5 2 C 1S -0.30933 -0.14311 -0.11101 0.32576 0.10961 6 1PX 0.13418 -0.09445 0.22510 0.03829 0.24277 7 1PY 0.01748 0.04457 -0.01650 0.17713 0.00785 8 1PZ -0.01978 0.02018 -0.03303 0.01073 -0.05327 9 3 C 1S 0.03936 -0.16137 0.23352 -0.15096 0.17305 10 1PX 0.12422 0.18607 0.04463 -0.16051 -0.14676 11 1PY -0.01200 0.16725 0.06160 0.30385 0.07638 12 1PZ -0.02024 -0.01268 0.01568 0.05684 -0.00957 13 4 C 1S 0.09519 -0.20259 -0.15164 -0.24698 -0.13559 14 1PX -0.15673 0.17949 -0.01729 -0.10858 0.12449 15 1PY -0.02401 -0.10236 0.20920 -0.26025 0.11078 16 1PZ 0.02597 -0.03980 0.03571 -0.00274 -0.04646 17 5 C 1S 0.35178 -0.09064 -0.01124 0.33027 -0.15384 18 1PX -0.04402 -0.14608 -0.23187 -0.05522 -0.21926 19 1PY 0.00383 -0.06534 0.01936 -0.17903 -0.00433 20 1PZ 0.00778 0.01798 0.04309 -0.00649 0.02355 21 6 C 1S 0.15427 0.27745 0.24152 -0.07829 0.20995 22 1PX 0.10785 -0.12865 -0.00820 0.17044 -0.08504 23 1PY -0.17453 0.04809 -0.11564 -0.22938 -0.11942 24 1PZ -0.03352 0.02522 -0.00829 -0.04830 -0.00194 25 7 H 1S 0.11733 0.17856 0.01146 0.06186 -0.18265 26 8 H 1S -0.14868 0.12894 -0.12957 -0.11682 -0.17517 27 9 H 1S -0.13636 -0.03095 -0.07230 0.25042 0.03924 28 10 C 1S 0.26721 0.36156 0.00283 0.05392 -0.19464 29 1PX 0.02464 -0.00766 -0.20668 -0.02034 -0.03695 30 1PY 0.02920 0.09682 -0.06653 0.12561 -0.10096 31 1PZ -0.01278 0.00911 0.09356 0.02363 -0.12239 32 11 C 1S -0.26763 0.31437 -0.13768 0.06767 0.23353 33 1PX -0.10363 0.08411 0.19903 0.10283 0.03271 34 1PY -0.01932 -0.06456 0.11163 -0.13225 -0.14140 35 1PZ 0.02040 -0.02008 0.01176 -0.01814 -0.11074 36 12 H 1S 0.15435 -0.00735 -0.02925 0.25346 -0.07628 37 13 H 1S 0.07443 0.17058 0.15001 -0.04169 0.18230 38 14 H 1S -0.13194 0.16038 -0.07207 0.05886 0.19160 39 15 S 1S -0.23114 0.01715 0.36663 0.12661 -0.26997 40 1PX 0.10945 -0.07922 -0.05876 0.00420 -0.01585 41 1PY 0.01001 -0.18428 0.05599 -0.02314 -0.07836 42 1PZ 0.17811 -0.00182 -0.13371 -0.03991 -0.01465 43 1D 0 0.03625 -0.00858 -0.02633 -0.00560 0.00674 44 1D+1 -0.01155 0.00261 0.00679 0.00199 0.00784 45 1D-1 0.01084 0.02523 -0.01419 -0.00082 -0.00018 46 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00271 47 1D-2 -0.01016 0.02358 -0.00516 0.00659 0.01475 48 16 O 1S 0.29069 -0.06045 -0.34086 -0.09747 0.30244 49 1PX 0.02054 -0.02327 -0.01838 0.00436 0.00863 50 1PY 0.00571 -0.03954 0.01441 -0.01008 -0.03457 51 1PZ -0.00463 0.00241 -0.09484 -0.03718 0.17966 52 17 O 1S -0.05570 -0.26162 -0.17261 0.02039 0.22707 53 1PX -0.13413 -0.17681 0.12977 0.05776 0.00491 54 1PY 0.18878 0.14537 -0.27959 -0.01303 0.07410 55 1PZ 0.02186 0.01941 0.03751 0.00461 -0.16487 56 18 H 1S 0.12793 0.19477 -0.03871 0.07556 -0.08692 57 19 H 1S -0.10373 0.16861 -0.11287 0.09995 0.15514 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.05376 0.01533 -0.08204 0.14442 0.08689 2 1PX 0.27349 0.05003 0.25888 0.05871 -0.13654 3 1PY -0.09290 -0.24804 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0.00000 0.00000 41 42 43 44 45 41 1PY 0.76786 42 1PZ 0.00000 0.78742 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10894 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10131 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02249 47 1D-2 0.00000 0.03929 48 16 O 1S 0.00000 0.00000 1.88523 49 1PX 0.00000 0.00000 0.00000 1.77367 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70567 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.32702 52 17 O 1S 0.00000 1.86812 53 1PX 0.00000 0.00000 1.47876 54 1PY 0.00000 0.00000 0.00000 1.52045 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70490 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84478 57 19 H 1S 0.00000 0.80711 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04548 3 1PY 0.99289 4 1PZ 1.01526 5 2 C 1S 1.10518 6 1PX 0.97015 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10259 10 1PX 0.97857 11 1PY 0.98098 12 1PZ 1.03071 13 4 C 1S 1.07825 14 1PX 0.91970 15 1PY 0.93783 16 1PZ 0.96116 17 5 C 1S 1.10919 18 1PX 0.98327 19 1PY 1.07184 20 1PZ 1.03693 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.85290 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82943 30 1PY 0.99125 31 1PZ 1.10131 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16921 35 1PZ 1.19146 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80517 39 15 S 1S 1.83091 40 1PX 1.04348 41 1PY 0.76786 42 1PZ 0.78742 43 1D 0 0.08238 44 1D+1 0.10894 45 1D-1 0.10131 46 1D+2 0.02249 47 1D-2 0.03929 48 16 O 1S 1.88523 49 1PX 1.77367 50 1PY 1.70567 51 1PZ 1.32702 52 17 O 1S 1.86812 53 1PX 1.47876 54 1PY 1.52045 55 1PZ 1.70490 56 18 H 1S 0.84478 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092852 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896940 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119039 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852898 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805165 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784078 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691587 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572237 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844776 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807113 Mulliken charges: 1 1 C -0.158020 2 C -0.142136 3 C -0.092852 4 C 0.103060 5 C -0.201232 6 C -0.119039 7 H 0.147102 8 H 0.149182 9 H 0.147641 10 C -0.019439 11 C -0.606981 12 H 0.152071 13 H 0.145599 14 H 0.194835 15 S 1.215922 16 O -0.691587 17 O -0.572237 18 H 0.155224 19 H 0.192887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008838 2 C 0.005504 3 C -0.092852 4 C 0.103060 5 C -0.049161 6 C 0.026560 10 C 0.282887 11 C -0.219260 15 S 1.215922 16 O -0.691587 17 O -0.572237 APT charges: 1 1 C -0.241856 2 C -0.124379 3 C -0.109864 4 C 0.192394 5 C -0.242696 6 C -0.133482 7 H 0.113376 8 H 0.188377 9 H 0.170479 10 C 0.083875 11 C -0.813871 12 H 0.178506 13 H 0.180706 14 H 0.200781 15 S 1.564465 16 O -0.775257 17 O -0.781123 18 H 0.131723 19 H 0.217863 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053479 2 C 0.046100 3 C -0.109864 4 C 0.192394 5 C -0.064191 6 C 0.047225 10 C 0.328974 11 C -0.395228 15 S 1.564465 16 O -0.775257 17 O -0.781123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4450 Y= -0.9240 Z= -2.6662 Tot= 3.1702 N-N= 3.431188092228D+02 E-N=-6.145681199419D+02 KE=-3.440779590620D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164604 -0.938697 2 O -1.103587 -1.089011 3 O -1.065840 -0.917347 4 O -1.003187 -0.996266 5 O -0.980802 -0.942772 6 O -0.920410 -0.884443 7 O -0.861086 -0.837746 8 O -0.810166 -0.726932 9 O -0.785185 -0.775388 10 O -0.706027 -0.673631 11 O -0.649447 -0.581839 12 O -0.616405 -0.549621 13 O -0.590200 -0.545393 14 O -0.587717 -0.554728 15 O -0.572370 -0.572004 16 O -0.545477 -0.494941 17 O -0.535338 -0.463274 18 O -0.526536 -0.505366 19 O -0.515157 -0.451726 20 O -0.487804 -0.437012 21 O -0.474616 -0.430455 22 O -0.468030 -0.415094 23 O -0.450900 -0.407593 24 O -0.445705 -0.378348 25 O -0.409662 -0.292062 26 O -0.396675 -0.290050 27 O -0.359024 -0.392930 28 O -0.348018 -0.387030 29 O -0.328886 -0.272200 30 V 0.004047 -0.286038 31 V 0.005492 -0.279955 32 V 0.010272 -0.112221 33 V 0.026756 -0.144409 34 V 0.049463 -0.127046 35 V 0.090073 -0.244023 36 V 0.111621 -0.130459 37 V 0.123302 -0.211520 38 V 0.137214 -0.203373 39 V 0.161659 -0.226149 40 V 0.170547 -0.208475 41 V 0.174431 -0.172425 42 V 0.178253 -0.223056 43 V 0.180079 -0.226368 44 V 0.185540 -0.201715 45 V 0.192960 -0.249418 46 V 0.200421 -0.249345 47 V 0.202217 -0.237143 48 V 0.206771 -0.196604 49 V 0.209257 -0.238029 50 V 0.210869 -0.180465 51 V 0.216956 -0.144522 52 V 0.220318 -0.229989 53 V 0.222538 -0.228567 54 V 0.226298 -0.190816 55 V 0.228763 -0.122968 56 V 0.234001 -0.106272 57 V 0.266779 -0.032224 Total kinetic energy from orbitals=-3.440779590620D+01 Exact polarizability: 119.859 0.595 102.529 -1.162 0.675 50.081 Approx polarizability: 87.933 -0.841 93.853 -2.978 0.607 44.282 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 --- -1.7738 -0.7408 -0.1011 0.1161 0.7824 1.3225 Low frequencies --- 27.7910 97.2192 141.3262 Diagonal vibrational polarizability: 186.1132980 49.0448704 59.2777302 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 -- 27.7909 97.2192 141.3262 Red. masses -- 4.1168 5.3642 2.9703 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7072 9.0860 11.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.14 0.06 0.00 0.14 0.02 0.01 -0.09 2 6 0.04 -0.01 0.03 0.09 -0.03 0.24 0.02 0.01 -0.09 3 6 0.02 0.01 -0.09 0.05 -0.04 0.08 0.03 -0.01 0.02 4 6 0.03 0.01 -0.09 0.01 -0.03 -0.05 0.03 -0.01 0.03 5 6 0.05 -0.01 0.02 -0.04 0.01 -0.22 0.04 -0.02 0.12 6 6 0.07 -0.03 0.13 -0.01 0.02 -0.14 0.04 0.00 0.07 7 1 -0.09 0.24 -0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 8 1 0.07 -0.04 0.22 0.09 0.00 0.27 0.00 0.02 -0.19 9 1 0.03 -0.01 0.03 0.14 -0.05 0.42 0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 0.06 -0.05 -0.01 0.08 -0.05 0.22 11 6 0.02 0.06 -0.21 0.01 -0.07 0.06 0.01 0.01 -0.11 12 1 0.06 -0.01 0.02 -0.09 0.02 -0.41 0.05 -0.03 0.21 13 1 0.09 -0.04 0.22 -0.05 0.05 -0.28 0.05 -0.01 0.15 14 1 0.07 0.31 -0.25 0.07 -0.17 0.08 -0.04 0.16 -0.14 15 16 -0.03 0.00 0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 16 8 -0.25 -0.06 0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 17 8 0.08 0.01 0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 18 1 0.01 -0.11 -0.37 0.00 -0.03 0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.4686 254.8289 294.3986 Red. masses -- 3.1020 3.3815 7.3323 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3609 3.3177 19.5902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.16 -0.06 -0.01 -0.01 -0.02 -0.07 0.02 2 6 0.03 -0.01 0.16 -0.06 0.01 0.01 -0.12 0.07 -0.01 3 6 0.04 -0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 0.02 4 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 0.08 0.19 0.01 5 6 0.04 -0.02 0.16 -0.03 0.01 0.00 0.16 0.08 -0.05 6 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 7 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 0.29 -0.16 0.05 8 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 -0.07 -0.19 0.06 9 1 0.04 -0.03 0.28 -0.07 0.01 0.02 -0.24 0.06 -0.05 10 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 0.03 0.07 0.02 11 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 0.04 0.08 0.09 12 1 0.07 -0.03 0.28 -0.02 0.01 0.00 0.27 0.09 -0.12 13 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 0.01 14 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 0.04 -0.01 0.10 15 16 0.00 0.01 -0.02 0.04 -0.07 0.08 0.03 0.03 0.07 16 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 -0.03 -0.28 0.09 17 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 -0.23 -0.18 -0.32 18 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 0.08 0.23 0.21 19 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 -0.06 0.11 0.17 7 8 9 A A A Frequencies -- 338.9600 393.0000 410.1057 Red. masses -- 5.8870 9.0082 2.4852 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3651 26.2891 12.1334 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 0.20 0.05 -0.11 0.03 0.00 0.03 2 6 0.11 -0.02 -0.02 0.20 0.03 0.02 0.00 0.01 -0.15 3 6 0.01 -0.21 -0.03 0.12 -0.04 0.00 0.05 -0.03 0.20 4 6 -0.03 -0.22 -0.02 0.09 -0.05 -0.13 0.03 -0.03 0.18 5 6 -0.15 -0.05 0.01 0.13 -0.05 0.00 -0.02 0.00 -0.16 6 6 -0.09 0.14 0.02 0.19 0.04 0.02 0.02 0.00 0.06 7 1 -0.04 -0.26 0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 8 1 0.08 0.26 0.02 0.18 0.07 -0.24 0.03 0.01 0.05 9 1 0.28 -0.01 -0.05 0.25 0.03 0.11 -0.06 0.05 -0.54 10 6 -0.07 -0.13 0.01 -0.09 0.17 0.05 -0.01 0.03 0.00 11 6 0.10 0.00 -0.05 -0.02 -0.20 -0.10 0.00 0.00 0.00 12 1 -0.32 -0.06 0.03 0.10 -0.06 0.08 -0.09 0.04 -0.55 13 1 -0.16 0.24 0.04 0.17 0.08 0.13 0.02 0.00 0.12 14 1 0.18 0.19 -0.08 0.12 -0.14 -0.10 -0.11 0.19 -0.05 15 16 0.07 0.19 0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 16 8 0.02 -0.16 0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 17 8 -0.10 0.02 -0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 18 1 -0.20 -0.02 0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 19 1 0.26 -0.04 -0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0421 454.7980 568.7166 Red. masses -- 6.2483 2.7010 6.2543 Frc consts -- 0.7032 0.3292 1.1918 IR Inten -- 21.7233 1.4317 1.5859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 0.05 0.02 0.19 0.25 0.03 -0.08 2 6 -0.07 0.07 0.06 -0.01 0.04 -0.09 0.04 0.29 0.06 3 6 -0.11 -0.05 0.06 -0.04 0.00 -0.12 -0.14 -0.01 -0.03 4 6 0.14 -0.02 -0.12 0.06 -0.02 0.12 -0.18 0.00 0.05 5 6 0.08 0.10 -0.03 0.06 -0.01 0.08 0.03 -0.31 -0.07 6 6 0.11 0.14 0.08 0.02 0.05 -0.19 0.22 -0.02 0.00 7 1 -0.28 0.24 -0.08 -0.14 -0.09 0.07 -0.14 -0.18 0.01 8 1 -0.15 0.09 -0.24 0.10 -0.04 0.56 0.14 -0.14 -0.14 9 1 0.05 0.07 0.12 0.00 0.06 -0.23 0.06 0.26 0.17 10 6 -0.21 -0.03 0.02 -0.06 0.01 0.00 -0.08 -0.16 -0.02 11 6 0.16 -0.11 -0.05 0.03 -0.03 0.00 -0.10 0.21 0.10 12 1 -0.02 0.09 -0.02 0.04 -0.02 0.19 0.05 -0.28 -0.11 13 1 0.17 0.06 0.25 -0.04 0.08 -0.57 0.09 0.17 0.13 14 1 0.19 -0.27 -0.01 -0.06 0.13 -0.04 -0.16 0.22 0.09 15 16 0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.03 16 8 -0.09 0.07 -0.04 -0.01 0.01 -0.02 -0.03 0.00 -0.03 17 8 -0.22 -0.13 0.17 -0.07 -0.01 0.05 -0.01 -0.06 0.06 18 1 -0.16 -0.22 -0.25 0.02 0.08 0.07 -0.02 -0.15 -0.03 19 1 0.08 -0.04 0.09 0.07 -0.10 -0.16 -0.06 0.21 0.12 13 14 15 A A A Frequencies -- 613.8767 639.2123 663.1599 Red. masses -- 6.2079 3.4219 5.8231 Frc consts -- 1.3783 0.8238 1.5088 IR Inten -- 36.0247 26.2566 68.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 2 6 0.18 -0.07 -0.07 -0.06 0.05 -0.07 0.02 -0.07 0.05 3 6 0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 4 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 5 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 6 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 7 1 0.03 0.48 -0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 8 1 0.30 0.09 0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 9 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 10 6 0.03 0.24 0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 11 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 12 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 13 1 -0.28 0.02 0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 14 1 -0.05 0.06 0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 15 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 16 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.05 17 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 18 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 19 1 -0.12 0.12 0.07 -0.06 0.15 0.23 0.17 -0.10 -0.20 16 17 18 A A A Frequencies -- 746.9162 792.7476 828.0937 Red. masses -- 4.9313 1.2671 4.6032 Frc consts -- 1.6209 0.4692 1.8598 IR Inten -- 22.7678 47.8039 13.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 2 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 3 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 4 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 5 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 6 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 7 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 8 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 9 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 10 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 11 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 12 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 13 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 14 1 0.31 0.39 0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 17 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8426 873.4799 897.5051 Red. masses -- 1.9669 2.7191 1.4065 Frc consts -- 0.8469 1.2223 0.6675 IR Inten -- 41.3548 16.6158 10.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 -0.03 2 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 -0.02 0.01 -0.09 3 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 -0.01 0.01 -0.05 5 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 0.02 0.01 0.09 6 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 0.02 -0.01 0.06 7 1 0.04 0.00 0.00 0.12 0.08 -0.01 0.04 0.19 -0.05 8 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 0.03 -0.02 0.18 9 1 -0.15 0.12 -0.26 -0.11 0.10 0.31 0.09 -0.05 0.53 10 6 0.02 0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 0.06 11 6 0.10 -0.10 0.15 0.22 0.03 -0.11 -0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 -0.06 0.06 -0.51 13 1 -0.10 0.01 -0.11 -0.16 0.07 0.05 -0.05 0.02 -0.43 14 1 0.38 0.47 0.03 0.22 -0.38 -0.02 0.12 0.18 0.02 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 16 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 17 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 -0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 -0.11 -0.19 -0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 -0.12 -0.10 -0.11 22 23 24 A A A Frequencies -- 943.8574 971.1662 984.4257 Red. masses -- 1.6088 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2888 8.7331 0.4710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 0.01 -0.15 2 6 0.02 -0.02 0.05 0.00 0.00 -0.10 0.01 0.00 0.11 3 6 0.02 -0.01 0.08 0.02 -0.01 0.12 -0.01 0.00 -0.06 4 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.02 -0.01 0.10 -0.01 0.01 -0.09 -0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 0.02 0.00 0.10 0.02 -0.01 0.13 7 1 -0.05 -0.35 0.08 -0.01 -0.38 0.08 -0.01 0.14 -0.03 8 1 0.09 -0.03 0.50 0.02 0.02 0.01 0.09 -0.06 0.58 9 1 -0.03 0.01 -0.29 0.08 -0.05 0.43 -0.08 0.05 -0.43 10 6 -0.04 0.03 -0.11 -0.05 0.04 -0.13 0.02 -0.01 0.05 11 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 0.04 -0.47 0.06 -0.04 0.41 0.04 -0.02 0.25 13 1 0.04 -0.01 0.19 -0.08 0.05 -0.47 -0.09 0.04 -0.52 14 1 0.17 0.10 0.02 -0.04 -0.01 0.00 -0.06 -0.02 -0.01 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 -0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.01 18 1 0.12 0.29 0.22 0.10 0.33 0.25 -0.03 -0.12 -0.09 19 1 -0.15 -0.04 -0.05 0.01 0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0372 1070.2538 1092.8929 Red. masses -- 2.3405 5.3105 1.7065 Frc consts -- 1.5437 3.5839 1.2009 IR Inten -- 94.5192 124.9378 40.2914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 2 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 3 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.04 0.05 0.00 4 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 5 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 6 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 7 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 8 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 9 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 10 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 11 6 0.00 0.01 -0.06 -0.06 0.00 -0.04 -0.01 0.01 -0.03 12 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 13 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 14 1 0.66 -0.12 0.05 0.15 -0.10 0.02 0.71 -0.06 0.04 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 17 8 -0.01 0.00 0.00 -0.05 0.05 0.02 0.00 0.00 0.00 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.16 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.5694 1151.5152 1155.4065 Red. masses -- 5.7718 1.2211 1.3537 Frc consts -- 4.2245 0.9540 1.0648 IR Inten -- 37.1167 4.8740 4.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 2 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 3 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.01 -0.01 4 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 5 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 6 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 7 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 8 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 9 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 10 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 11 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 13 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 14 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5086 1204.4243 1234.9859 Red. masses -- 1.3675 1.1579 1.1516 Frc consts -- 1.0888 0.9897 1.0349 IR Inten -- 22.2118 39.4091 44.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 2 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 3 6 -0.02 0.06 0.03 0.02 0.01 0.00 0.01 -0.03 0.00 4 6 0.00 0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 5 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 7 1 -0.42 0.00 0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 8 1 0.24 0.48 0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 9 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 10 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 11 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 12 1 0.27 -0.03 -0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 13 1 -0.26 0.38 0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 14 1 -0.02 -0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 0.10 -0.04 -0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.7035 1245.3293 1275.8320 Red. masses -- 1.1660 1.2198 1.4355 Frc consts -- 1.0609 1.1145 1.3767 IR Inten -- 19.1451 4.0628 45.5862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 3 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 4 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.06 -0.01 0.01 5 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 6 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 7 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 8 1 -0.04 -0.08 0.00 0.03 0.06 0.00 -0.22 -0.35 0.00 9 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 10 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 11 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 12 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.32 0.00 -0.05 13 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 14 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 18 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1343 1304.3068 1347.7985 Red. masses -- 2.0786 1.3126 4.2171 Frc consts -- 2.0132 1.3156 4.5135 IR Inten -- 33.0318 16.4870 1.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 0.03 2 6 0.03 -0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 3 6 0.05 0.16 0.01 0.04 -0.01 -0.01 0.21 0.05 -0.03 4 6 -0.06 0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 -0.05 5 6 -0.01 -0.06 0.00 -0.06 0.00 0.01 0.14 -0.11 -0.03 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 0.01 7 1 0.05 0.01 -0.03 0.50 -0.07 -0.09 0.14 -0.09 -0.01 8 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 0.03 9 1 0.65 0.02 -0.11 -0.33 -0.04 0.05 -0.45 0.10 0.08 10 6 -0.14 -0.07 0.03 -0.11 -0.02 0.03 -0.13 -0.06 0.02 11 6 0.09 -0.07 -0.02 0.06 -0.01 -0.01 -0.17 0.07 0.03 12 1 -0.60 -0.10 0.09 0.34 0.03 -0.05 -0.42 -0.15 0.05 13 1 0.06 -0.10 -0.02 0.17 -0.21 -0.05 -0.32 0.16 0.07 14 1 -0.01 0.10 -0.04 -0.12 0.02 -0.02 0.07 0.00 0.04 15 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 18 1 0.09 -0.04 -0.02 0.52 -0.05 -0.20 0.14 -0.07 -0.09 19 1 0.09 0.01 0.09 -0.18 0.00 0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8457 1535.3222 1645.1178 Red. masses -- 4.6888 4.9086 10.4013 Frc consts -- 6.0335 6.8172 16.5856 IR Inten -- 18.5214 35.5028 0.9249 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 -0.01 -0.04 0.22 0.03 0.26 0.40 -0.01 2 6 0.06 -0.17 -0.03 0.20 -0.04 -0.04 -0.34 -0.19 0.04 3 6 -0.26 0.05 0.05 -0.17 -0.19 0.01 0.11 0.32 0.01 4 6 0.24 0.11 -0.03 -0.23 0.16 0.05 -0.17 -0.44 -0.01 5 6 -0.01 -0.18 -0.02 0.20 0.08 -0.03 0.26 0.13 -0.03 6 6 -0.20 0.12 0.04 0.00 -0.23 -0.02 -0.08 -0.19 0.00 7 1 -0.06 0.04 -0.01 0.08 0.06 -0.04 -0.08 -0.05 0.06 8 1 -0.17 -0.52 -0.02 -0.18 -0.15 0.02 -0.02 -0.14 -0.01 9 1 -0.09 -0.15 0.00 -0.48 -0.09 0.07 0.18 -0.07 -0.03 10 6 0.07 0.01 -0.01 0.04 0.05 0.00 -0.02 -0.04 0.00 11 6 -0.08 0.00 0.01 0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 -0.14 -0.02 -0.49 0.01 0.08 -0.02 0.04 0.01 13 1 0.22 -0.47 -0.08 -0.21 0.14 0.05 -0.07 -0.06 0.01 14 1 0.03 0.04 0.00 0.07 -0.03 0.01 -0.07 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.02 0.05 0.11 0.05 0.02 -0.12 -0.04 -0.03 19 1 0.12 0.00 0.00 0.09 -0.02 -0.03 -0.20 0.00 0.04 43 44 45 A A A Frequencies -- 1647.6801 2647.9511 2663.5332 Red. masses -- 10.6695 1.0840 1.0861 Frc consts -- 17.0663 4.4782 4.5397 IR Inten -- 16.7624 51.2335 102.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 8 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 11 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 12 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.03 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.5956 2732.1206 2747.7628 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6095 4.7578 IR Inten -- 65.5858 102.8016 26.2206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.61 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 14 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4908 2757.7656 2767.2995 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1578 205.9351 130.6595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 2 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 8 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 9 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 13 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 14 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.792372449.243662932.02007 X 0.99998 0.00114 -0.00653 Y -0.00097 0.99966 0.02607 Z 0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14903 0.73686 0.61553 Zero-point vibrational energy 355782.1 (Joules/Mol) 85.03396 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.98 139.88 203.34 324.40 366.64 (Kelvin) 423.57 487.69 565.44 590.05 628.81 654.35 818.26 883.23 919.68 954.14 1074.64 1140.59 1191.44 1229.93 1256.74 1291.31 1358.00 1397.29 1416.37 1522.28 1539.85 1572.43 1603.61 1656.77 1662.37 1672.59 1732.90 1776.87 1787.97 1791.75 1835.64 1844.70 1876.60 1939.18 2126.29 2208.98 2366.95 2370.64 3809.81 3832.23 3901.38 3930.91 3953.41 3960.22 3967.80 3981.52 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099702 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.348 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.904 Vibration 1 0.593 1.984 5.981 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.138129D-45 -45.859714 -105.595894 Total V=0 0.295487D+17 16.470538 37.924815 Vib (Bot) 0.183544D-59 -59.736260 -137.547822 Vib (Bot) 1 0.745098D+01 0.872214 2.008346 Vib (Bot) 2 0.211210D+01 0.324714 0.747683 Vib (Bot) 3 0.143825D+01 0.157835 0.363428 Vib (Bot) 4 0.875268D+00 -0.057859 -0.133225 Vib (Bot) 5 0.764127D+00 -0.116834 -0.269021 Vib (Bot) 6 0.648006D+00 -0.188421 -0.433856 Vib (Bot) 7 0.548168D+00 -0.261086 -0.601174 Vib (Bot) 8 0.455839D+00 -0.341188 -0.785615 Vib (Bot) 9 0.431372D+00 -0.365148 -0.840784 Vib (Bot) 10 0.396478D+00 -0.401781 -0.925136 Vib (Bot) 11 0.375591D+00 -0.425285 -0.979256 Vib (Bot) 12 0.270962D+00 -0.567092 -1.305777 Vib (Bot) 13 0.239763D+00 -0.620218 -1.428104 Vib (V=0) 0.392638D+03 2.593992 5.972887 Vib (V=0) 1 0.796774D+01 0.901335 2.075401 Vib (V=0) 2 0.267048D+01 0.426589 0.982257 Vib (V=0) 3 0.202268D+01 0.305928 0.704426 Vib (V=0) 4 0.150802D+01 0.178406 0.410794 Vib (V=0) 5 0.141318D+01 0.150196 0.345840 Vib (V=0) 6 0.131848D+01 0.120074 0.276481 Vib (V=0) 7 0.124195D+01 0.094104 0.216682 Vib (V=0) 8 0.117660D+01 0.070629 0.162630 Vib (V=0) 9 0.116037D+01 0.064595 0.148735 Vib (V=0) 10 0.113812D+01 0.056187 0.129376 Vib (V=0) 11 0.112535D+01 0.051289 0.118098 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023053 0.053080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879087D+06 5.944032 13.686639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006011 -0.000003637 0.000000106 2 6 0.000005762 0.000006394 0.000001700 3 6 0.000004501 -0.000005944 -0.000001388 4 6 -0.000004722 -0.000010508 0.000001592 5 6 0.000013684 0.000001549 0.000000732 6 6 -0.000005529 0.000001695 0.000000613 7 1 0.000000602 -0.000002062 -0.000000172 8 1 -0.000001698 0.000001289 0.000000284 9 1 0.000000069 0.000000057 -0.000000450 10 6 -0.000005782 0.000015855 -0.000000844 11 6 0.000007311 0.000008304 0.000003724 12 1 0.000000126 0.000000401 -0.000000525 13 1 -0.000000798 -0.000001695 -0.000000852 14 1 -0.000001274 0.000001116 -0.000000753 15 16 -0.000000654 0.000014145 -0.000030845 16 8 -0.000006615 -0.000004276 0.000024628 17 8 0.000003216 -0.000015421 -0.000002258 18 1 0.000003754 -0.000004951 0.000003434 19 1 -0.000005942 -0.000002312 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030845 RMS 0.000007433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024651 RMS 0.000003757 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08911 0.09104 Eigenvalues --- 0.09384 0.10663 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16007 Eigenvalues --- 0.16695 0.19258 0.20705 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26496 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37866 0.40883 Eigenvalues --- 0.48208 0.49709 0.52467 0.53125 0.53999 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 81.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027660 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00001 0.00000 0.00003 0.00003 2.63332 R2 2.64566 0.00000 0.00000 -0.00001 -0.00001 2.64565 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65770 0.00000 0.00000 -0.00001 -0.00001 2.65769 R5 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65456 0.00000 0.00000 0.00002 0.00002 2.65458 R7 2.84449 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.66252 -0.00001 0.00000 -0.00004 -0.00004 2.66248 R9 2.81652 -0.00001 0.00000 0.00000 0.00000 2.81652 R10 2.63287 0.00001 0.00000 0.00003 0.00003 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10124 R14 2.69687 0.00000 0.00000 0.00003 0.00003 2.69690 R15 2.09966 -0.00001 0.00000 -0.00003 -0.00003 2.09963 R16 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R17 3.44492 -0.00001 0.00000 -0.00002 -0.00002 3.44490 R18 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R19 2.76648 0.00002 0.00000 0.00006 0.00006 2.76654 R20 3.18854 -0.00001 0.00000 -0.00006 -0.00006 3.18848 A1 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A2 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09731 A3 2.09640 0.00000 0.00000 0.00001 0.00001 2.09642 A4 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A5 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08584 A6 2.08851 0.00000 0.00000 0.00001 0.00001 2.08852 A7 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A8 2.03652 0.00000 0.00000 -0.00002 -0.00002 2.03651 A9 2.16004 0.00000 0.00000 0.00002 0.00002 2.16006 A10 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A11 2.14554 0.00000 0.00000 -0.00005 -0.00005 2.14548 A12 2.05703 0.00000 0.00000 0.00004 0.00004 2.05707 A13 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A14 2.08773 0.00000 0.00000 0.00001 0.00001 2.08774 A15 2.08677 0.00000 0.00000 -0.00001 -0.00001 2.08676 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09477 0.00000 0.00000 0.00002 0.00002 2.09479 A18 2.09570 0.00000 0.00000 -0.00002 -0.00002 2.09569 A19 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A20 2.00159 0.00000 0.00000 -0.00001 -0.00001 2.00158 A21 1.95181 0.00000 0.00000 0.00003 0.00003 1.95183 A22 1.88237 0.00000 0.00000 -0.00003 -0.00003 1.88234 A23 1.90893 0.00000 0.00000 0.00004 0.00004 1.90897 A24 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.98435 0.00000 0.00000 -0.00010 -0.00010 1.98425 A27 1.93647 -0.00001 0.00000 -0.00002 -0.00002 1.93645 A28 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A29 1.85350 0.00000 0.00000 0.00002 0.00002 1.85352 A30 1.89551 0.00000 0.00000 0.00008 0.00008 1.89559 A31 1.87774 -0.00001 0.00000 -0.00007 -0.00007 1.87767 A32 1.69667 0.00000 0.00000 -0.00008 -0.00008 1.69659 A33 1.91630 0.00000 0.00000 0.00008 0.00008 1.91639 A34 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 D1 0.00339 0.00000 0.00000 0.00002 0.00002 0.00340 D2 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D3 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D4 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D5 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D6 3.13760 0.00000 0.00000 0.00002 0.00002 3.13762 D7 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14078 D8 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00131 D9 -0.00327 0.00000 0.00000 -0.00003 -0.00003 -0.00330 D10 -3.11712 0.00000 0.00000 -0.00002 -0.00002 -3.11714 D11 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D12 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D13 0.00163 0.00000 0.00000 0.00001 0.00001 0.00164 D14 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D15 3.11340 0.00000 0.00000 0.00000 0.00000 3.11340 D16 -0.04901 0.00000 0.00000 -0.00001 -0.00001 -0.04902 D17 1.21584 0.00000 0.00000 -0.00032 -0.00032 1.21553 D18 -2.93543 0.00000 0.00000 -0.00038 -0.00038 -2.93581 D19 -0.91519 0.00000 0.00000 -0.00038 -0.00038 -0.91557 D20 -1.89671 0.00000 0.00000 -0.00031 -0.00031 -1.89702 D21 0.23520 0.00000 0.00000 -0.00037 -0.00037 0.23483 D22 2.25544 0.00000 0.00000 -0.00037 -0.00037 2.25507 D23 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D24 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13867 D25 -3.12198 0.00000 0.00000 0.00002 0.00002 -3.12195 D26 0.02270 0.00000 0.00000 0.00000 0.00000 0.02270 D27 -1.69467 0.00000 0.00000 0.00044 0.00044 -1.69423 D28 0.40420 0.00000 0.00000 0.00042 0.00042 0.40462 D29 2.54676 0.00000 0.00000 0.00044 0.00044 2.54719 D30 1.42636 0.00000 0.00000 0.00044 0.00044 1.42680 D31 -2.75795 0.00000 0.00000 0.00042 0.00042 -2.75754 D32 -0.61540 0.00000 0.00000 0.00043 0.00043 -0.61497 D33 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00024 D34 -3.13920 0.00000 0.00000 -0.00004 -0.00004 -3.13924 D35 3.13878 0.00000 0.00000 0.00000 0.00000 3.13877 D36 -0.00068 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D37 -0.84781 0.00000 0.00000 0.00024 0.00024 -0.84757 D38 1.30908 0.00000 0.00000 0.00020 0.00020 1.30928 D39 -2.96310 0.00000 0.00000 0.00022 0.00022 -2.96287 D40 1.18436 0.00000 0.00000 -0.00041 -0.00041 1.18395 D41 -0.79602 0.00000 0.00000 -0.00045 -0.00045 -0.79647 D42 -2.97838 0.00000 0.00000 -0.00045 -0.00045 -2.97883 D43 1.32443 0.00000 0.00000 -0.00049 -0.00049 1.32394 D44 -0.98054 0.00000 0.00000 -0.00037 -0.00037 -0.98091 D45 -2.96092 0.00000 0.00000 -0.00041 -0.00041 -2.96133 D46 1.06439 0.00000 0.00000 0.00015 0.00015 1.06454 D47 -0.88460 0.00001 0.00000 0.00024 0.00024 -0.88435 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-4.997631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1111 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,15) 1.823 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1081 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7169 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1679 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1151 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.827 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.51 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6629 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5339 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6842 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9301 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8593 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8183 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6182 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5632 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0216 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.075 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5097 -DE/DX = 0.0 ! ! A20 A(3,10,17) 114.6824 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.8303 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.8518 -DE/DX = 0.0 ! ! A23 A(7,10,18) 109.3736 -DE/DX = 0.0 ! ! A24 A(17,10,18) 102.1914 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6347 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.6948 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.9517 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.4295 -DE/DX = 0.0 ! ! A29 A(14,11,19) 106.1975 -DE/DX = 0.0 ! ! A30 A(15,11,19) 108.6046 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.5868 -DE/DX = 0.0 ! ! A32 A(11,15,17) 97.2123 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.796 -DE/DX = 0.0 ! ! A34 A(10,17,15) 117.8006 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.194 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6771 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9586 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1702 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1068 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7712 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9543 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0762 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1875 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.5978 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6835 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2732 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0934 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.9002 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3849 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8083 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6627 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -168.1877 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -52.4364 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.6735 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 13.476 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 129.2274 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0089 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8324 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8761 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3004 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.0975 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 23.159 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 145.9184 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.7244 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -158.0191 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -35.2598 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0151 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8629 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8387 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0392 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -48.5758 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 75.005 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -169.7729 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 67.8586 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -45.6085 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -170.6484 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 75.8845 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) -56.1809 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -169.648 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 60.9848 -DE/DX = 0.0 ! ! 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:27:42 2017.